CID	Caption	SMILES
5354212	The molecule is a 3-oxo Delta(4)-steroid that is testosterone in which the 11beta hydrogen has been replaced by a methoxy group. It is a 3-oxo-Delta(4) steroid, an 11-oxo steroid, an androstanoid and a methyl ester. It derives from a testosterone.	C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]\\4([C@H]3CC/C4=C/C(=O)OC)C
53239731	The molecule is an amino tetrasaccharide consisting of two alpha-L-fucose residues, an N-acetyl-beta-D-glucosamine residue and (at the reducing end) an N-acetyl-beta-D-glucosamine residue linked sequentially (1->2), (1->3) and (1->4). It is an amino tetrasaccharide, a glucosamine oligosaccharide and a galactosamine oligosaccharide.	C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)NC(=O)C)O[C@H]3[C@H]([C@@H]([C@@H]([C@@H](O3)C)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)NC(=O)C)O)O)O
49859627	The molecule is an indolylmethylglucosinolate that is the conjugate base of 4-methoxyglucobrassicin, obtained by deprotonation of the sulfo group. It is a conjugate base of a 4-methoxyglucobrassicin.	COC1=CC=CC2=C1C(=CN2)C/C(=N/OS(=O)(=O)[O-])/S[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
3955	The molecule is a monocarboxylic acid amide that is the dimethylamide of 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylbutanoic acid. It has a role as a drug metabolite. It is a member of piperidines, a tertiary alcohol, a monocarboxylic acid amide and a member of monochlorobenzenes.	CN(C)C(=O)C(CCN1CCC(CC1)(C2=CC=C(C=C2)Cl)O)(C3=CC=CC=C3)C4=CC=CC=C4
440649	The molecule is a thiamine phosphate that is the O-diphospho derivative of 4-hydroxy-2-(4-methyl-5-oxo-1,3-thiazol-2-yl)butanoic acid. It is a 1,3-thiazolium cation, an aminopyrimidine, a carboxylic acid and a thiamine phosphate. It derives from a 4-hydroxy-2-(4-methyl-5-oxo-1,3-thiazol-2-yl)butanoic acid. It is a conjugate acid of a 4-hydroxy-2-(4-methyl-5-oxo-1,3-thiazol-2-yl)butanoate diphosphate(2-).	CC1=C(SC(=[N+]1CC2=CN=C(N=C2N)C)C(CCC(=O)O)O)CCOP(=O)(O)OP(=O)(O)O
5780	The molecule is a glucitol that is hexane-1,2,3,4,5,6-hexol having (2R,3R,4S,5R) configuration; the D-enantiomer of glucitol. It has a role as a Saccharomyces cerevisiae metabolite. It is an enantiomer of a L-glucitol.	C([C@H]([C@H]([C@@H]([C@H](CO)O)O)O)O)O
52929771	The molecule is any 1-(1Z-alk-1-enyl)-sn-glycero-3-phosphate in which the alk-1-enyl group is specified as 1Z-octadecenyl. It is a conjugate acid of a 1-(1Z-octadecenyl)-sn-glycero-3-phosphate(2-).	CCCCCCCCCCCCCCCC/C=C\\OC[C@H](COP(=O)(O)O)O
56955923	The molecule is an arsenate oxoanion. It is a conjugate base of an arsonous acid. It is a conjugate acid of an arsonate(2-).	C1=CC=C(C=C1)[As](=O)(O)[O-]
69527	The molecule is a diester obtained by the formal condensation of two molecules of dodecanoic acid with one of methanol and one of ethanol respectively. It is a diester and a dodecanoate ester.	CCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCC
86289485	The molecule is a naphthoate that is the conjugate base of 3-hydroxy-5-methyl-1-naphthoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 3-hydroxy-5-methyl-1-naphthoic acid.	CC1=C2C=C(C=C(C2=CC=C1)C(=O)O)[O-]
23724633	The molecule is a carboxyalkyl phosphate that is octadecanoic acid carrying phosphonooxy and hydroxy substituents at positions 9 and 10 respectively. It is a carboxyalkyl phosphate and a hydroxy monocarboxylic acid. It derives from an octadecanoic acid. It is a conjugate acid of a (9R,10S)-10-hydroxy-9-(phosphonatooxy)octadecanoate.	CCCCCCCC[C@@H]([C@H](CCCCCCCC(=O)O)OP(=O)(O)O)O
71298190	The molecule is a branched amino tetrasaccharide comprising N-acetyl-D-galactosamine at the reducing end with an alpha-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl moiety attached at the 3-position. It has a role as an epitope. It is a galactosamine oligosaccharide and an amino tetrasaccharide.	C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@H]3[C@H]([C@H](OC([C@@H]3NC(=O)C)O)CO)O)CO)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O)O)O
23674745	The molecule is a hydrate that is the dihydrate form of loxoprofen sodium. A prodrug that is rapidly converted to its active trans-alcohol metabolite following oral administration. It has a role as an antipyretic, a non-narcotic analgesic, a non-steroidal anti-inflammatory drug and an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor. It contains a loxoprofen sodium.	CC(C1=CC=C(C=C1)CC2CCCC2=O)C(=O)[O-].O.O.[Na+]
70678725	The molecule is an organic heterotetracyclic compound that is a synthetic analogue of retinoic acid. Synthetic retinoid agonist/antagonist. Anti-cancer drug It has a role as an antineoplastic agent and an agonist. It is an organic heterotetracyclic compound, a cyclic ketone, an organobromine compound, a secondary alcohol, a tertiary amino compound and a primary carboxamide.	COC1=C([C@@H]([C@]2(CC(=NO2)C(=O)NCCCCNC(=O)C3=NO[C@]4(C3)C=C(C(=O)[C@@H]([C@H]4O)Br)Br)C=C1Br)O)Br
69212	The molecule is a hydroxyquinone that is 5-methylquinone in which the hydrogen at position 2 has been replaced by a hydroxy group. It is a conjugate acid of a 2-hydroxy-5-methylquinone(1-).	CC1=CC(=O)C(=O)C=C1O
12308716	The molecule is a tetracyclic triterpenoid that is 4,4,8-trimethylandrosta-1,14-diene substituted by oxo groups at positions 3 and 16, an acetoxy group at position 7 and a furan-3-yl group at position 17. Isolated from Azadirachta indica, it exhibits antiplasmodial and antineoplastic activities. It has a role as an antiplasmodial drug, an antineoplastic agent and a plant metabolite. It is an acetate ester, a cyclic terpene ketone, a member of furans, a limonoid and a tetracyclic triterpenoid.	CC(=O)O[C@@H]1C[C@@H]2[C@](C=CC(=O)C2(C)C)([C@@H]3[C@@]1(C4=CC(=O)[C@@H]([C@@]4(CC3)C)C5=COC=C5)C)C
5471966	The molecule is a tricyclic triterpenoid isolated from Poria cocos. It has a role as a fungal metabolite. It is a tricyclic triterpenoid, a dicarboxylic acid and a secondary alcohol.	CC(=CCC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CCC3=C2CC[C@H]([C@]3(C)CCC(=O)O)C(=C)C)C)C)O)C(=O)O)C
13376	The molecule is a member of the class of caprolactams that is epsilon-caprolactam which has been formally dehydrogenated to give the corresponding aldehyde. It has a role as a metabolite. It is an aldehyde and a member of caprolactams. It derives from an epsilon-caprolactam.	CCCCNC=O
6913121	The molecule is an unsymmetrical cationic C1 cyanine dye having 1,3-benzoxazol-2-yl and quinolinium-4-yl substituents. It has a role as a fluorochrome. It is a cyanine dye, a benzoxazolium ion and a quinolinium ion.	CN\\1C2=CC=CC=C2O/C1=C\\C3=CC=[N+](C4=CC=CC=C34)CCC[N+](C)(C)C
86289860	The molecule is a dihydroxy monocarboxylic acid that is capric acid in which the pro-R hydrogen at position 3 and one of the hydrogens of the terminal methyl group are replaced by hydroxy groups. It is a 3-hydroxy carboxylic acid, a dihydroxy monocarboxylic acid, a medium-chain fatty acid and an omega-hydroxy fatty acid. It derives from an octanoic acid.	C(CCC[C@H](CC(=O)O)O)CCCO
14345637	The molecule is a racemate comprising equal amounts of 1-arachidonoyl-2-stearoylglycerol and 1-stearoyl-2-arachidonoylglycerol. It has a role as a mouse metabolite. It contains a 1-arachidonoyl-2-stearoylglycerol and a 1-stearoyl-2-arachidonoylglycerol.	CCCCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC
10825777	The molecule is a member of the class of benzothiazines that is 2H-1,4-benzothiazine-3-carboxylic acid bearing additional hydroxy and 2-amino-2-carboxyethyl substituents at positions 5 and 7 respectively. It is a benzothiazine, an amino acid and a dicarboxylic acid monoamide.	C1C(=O)NC2=C(C=C(C=C2S1)CC(C(=O)O)N)O
11060176	The molecule is a linear amino trisaccharide consisting of a chain of three molecules of 2-amino-2-deoxy-beta-D-glucopyranose linked by sequential (1->3) glycosidic bonds. It is an amino trisaccharide and a primary amino compound.	C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)N)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)N)O)CO)CO)N)O)O)O
279	The molecule is an aspartic acid derivative that is aspartic acid substituted by a carbamoyl group at the N atom. It is a carbamoyl-amino acid and an aspartic acid derivative.	C(C(C(=O)O)NC(=O)N)C(=O)O
135814272	The molecule is a monocarboxylic acid anion that is the conjugate base of Photinus luciferin, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a Photinus luciferin. It is an enantiomer of a luciferin(1-).	C1[C@@H](N=C(S1)C2=NC3=C(S2)C=C(C=C3)O)C(=O)[O-]
72189985	The molecule is a FAHFA obtained by formal condensation of the carboxy group of palmitic acid with the hydroxy group of 9-hydroxystearic acid. It has a role as an anti-inflammatory agent, a hypoglycemic agent and a human metabolite. It is a FAHFA and a long-chain fatty acid. It derives from a hexadecanoic acid and an octadecanoic acid. It is a conjugate acid of a 9-PAHSA(1-).	CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCC)CCCCCCCC(=O)O
443078	The molecule is a steroid glucosiduronic acid having testosterone as the steroid component. It has a role as a metabolite, a human metabolite, an androgen and a mouse metabolite. It is a steroid glucosiduronic acid and a beta-D-glucosiduronic acid. It derives from a testosterone and a beta-D-glucuronic acid.	C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O
132282124	The molecule is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#12. It derives from an oscr#12. It is a conjugate acid of an oscr#12-CoA(4-).	C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O)O)O)O)O
68057	The molecule is a member of the class of tetralins that is tetralin in which the hydrogens at positions 1 and 5 are replaced by methyl groups. It is an ortho-fused bicyclic hydrocarbon and a member of tetralins. It derives from a hydride of a tetralin.	CC1=CC2=C(C=C1)C(CCC2)(C)C
134160296	The molecule is a branched octasaccharide comprising two arabinose residues linked alpha(1->5), with a beta-arabinosyl-(1->2)-alpha-arabinosyl and an alpha-mannosyl-(1->5)-beta-arabinosyl-(1->2)-alpha-arabinosyl unit linked to respectively the 3- and 5-positions of the arabinose residue distal from the reducing-end residue, and a further arabinose residue linked alpha(1->3) to the reducing-end residue of a beta-D-xylosyl-(1->2)-alpha-D-glucosyl-(1->3)-beta-D-galactosyl trisaccharide unit.	CSC[C@@H]1[C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@@H](O3)O[C@H]4[C@@H]([C@H](O[C@@H]4OC[C@@H]5[C@H]([C@@H]([C@H](O5)OC[C@@H]6[C@H]([C@@H](C(O6)O)O)O)O)O[C@@H]7[C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@H]([C@@H]([C@H](O8)CO)O)O)CO)O)O)O)CO)O)O
6433272	The molecule is a macrolide that is a 30-membered ring lactone containing ten (E)-double bonds between positions 22 and 30 and substituted by a carboxy group at position 2, an oxo group at position 3, a 3-amino-3,6-dideoxy-alpha-D-glucopyranosyloxy group at position 29 and a 4-hydroxy-6-methylhept-2-en-2-yl group at position 30. It is the major component of candicidin, a mixture of antifungal heptaene antibiotics obtained from a strain of Streptomyces griseochromogene. It has a role as a metabolite and an antifungal agent. It is a macrolide, a monocarboxylic acid and a monosaccharide derivative.	C[C@H]1/C=C/C=C/CC/C=C/C=C/C=C/C=C/C(CC2C(C(C[C@](O2)(CC(C(CCC(CC(CC(CC(=O)O[C@H]([C@@H]([C@@H]1O)C)C)O)O)O)O)O)O)O)C(=O)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)C)O)N)O
57330977	The molecule is a myricetin O-glucuronide that is myricetin with a beta-D-glucosiduronic acid residue attached at the 5-position. It has a role as a metabolite. It is a myricetin O-glucuronide, a pentahydroxyflavone, a member of flavonols and a monosaccharide derivative.	C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(O2)C=C(C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O
5315318	The molecule is an organic heterotetracyclic compound that is 2,3,10,12-tetrahydro-4H,11H-pyrano[2,3-a]xanthene-4,11-dione substituted by methyl groups at positions 6, 8, 10, and 10, and by hydroxy, isopropyl, methoxy, phenyl, and groups at positions 5, 12, 9, and 2, respectively (the R,R-enantiomer). It is isolated from the leaves of Baeckea frutescens and exhibits cytotoxicity against leukemia cells. It has a role as a metabolite and an antineoplastic agent. It is an organic heterotetracyclic compound, an extended flavonoid, a member of phenols and an ether.	CC1=C(C2=C(C3=C1OC4=C([C@@H]3C(C)C)C(=O)C(C(=C4C)OC)(C)C)O[C@@H](CC2=O)C5=CC=CC=C5)O
25031915	The molecule is a member of the class of quinolines that is 7-{7-[(1-aminocyclopropyl)methoxy]-6-methoxyquinolin-4-yl}oxy-6-methoxy-1-naphthamide in which the amino group has been converted to the corresponding methylamide. An EGFR kinase inhibitor used for the treatment of non-small cell lung cancer. It has a role as an epidermal growth factor receptor antagonist and an antineoplastic agent. It is a member of quinolines, an aromatic ether, a member of cyclopropanes, an amino acid amide and a member of naphthalenes. It is a conjugate base of an E-3810 free base(1+).	CNC(=O)C1=CC=CC2=C1C=CC(=C2)OC3=C4C=C(C(=CC4=NC=C3)OCC5(CC5)N)OC
443144	The molecule is a methyl ketone that is acetone in which one of the hydrogens is replaced by a (2R)-1-methylpyrrolidin-2-yl group. It is a methyl ketone, a N-alkylpyrrolidine and a tertiary amino compound.	CC(=O)C[C@@H]1CCCN1C
108086	The molecule is a 2,5-diketopiperazine having 2-carboxyethyl and 4-oxo groups at positions 3 and 6 respectively. It has a role as a hapten. It is a diketopiperazine and a dicarboxylic acid.	C1[C@@H]([C@@H]([C@H](N1)C(=O)O)CC(=O)O)C2=CC=C(NC2=O)C(=O)O
14212362	The molecule is a purine ribonucleoside 5'-monophosphate that is AMP in which the hydrogen at position 2 on the purine fragment is replaced by an oxo group. It is a purine ribonucleoside 5'-monophosphate and a 2-oxo nucleotide. It derives from an adenosine 5'-monophosphate. It is a conjugate acid of a 2-oxo-AMP(2-).	C1=NC2=C(NC(=O)N=C2N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
73271	The molecule is a pyrimidinemonocarboxylic acid that is uracil bearing a carboxymethyl substituent at position C-6. It has a role as a human metabolite. It derives from a uracil.	C1=C(NC(=O)NC1=O)CC(=O)O
5280695	The molecule is a monomethoxyflavone that is quercetagetin methylated at position 4'. It has a role as a metabolite and an antioxidant. It is a member of flavonols, a monomethoxyflavone and a tetrahydroxyflavone. It derives from a quercetagetin.	COC1=C(C=C(C2=C1OC(=C(C2=O)O)C3=CC(=C(C=C3)O)O)O)O
119035	The molecule is a hydroxybenzoquinone that is 1,4-benzoquinone substituted by a methyl group at position 5 and a hydroxy group at position 2 with methoxy groups substituting for the remaining two hydrogens. The parent of the class of ubiquinones. It has a role as a human metabolite, an EC 1.1.1.116 [ubiquinol-cytochrome-c reductase (NADH)] inhibitor, a Daphnia magna metabolite and a mouse metabolite. It is a conjugate acid of a ubiquinol(1-).	CC1=CC(=O)C(=C(C1=O)O)OC
121596220	The molecule is an O-acylcarnitine having methylmalonyl as the acyl substituent and an anionic carboxy group. It has a role as a metabolite. It is an O-acylcarnitine and a carboxylic ester. It derives from a carnitine. It is a conjugate base of an O-methylmalonylcarnitine.	CC(C(=O)[O-])C(=O)OC(CC(=O)[O-])C[N+](C)(C)C
30951	The molecule is a monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is replaced by a 4-chloro-3-(allyloxy)phenyl group. It is a monocarboxylic acid, an organochlorine compound, an aromatic ether and an olefinic compound.	C=CCOC1=C(C=C(C=C1)CC(=O)O)Cl
91972219	The molecule is an amino disaccharide comprising N-acetyl-beta-D-galactosamine and N-acetyl-6-O-sulfo-D-glucosamine residues linked (1->4) with beta-configuration at the reducing end anomeric centre. It is an amino disaccharide, an oligosaccharide sulfate, a galactosamine oligosaccharide and a glucosamine oligosaccharide.	CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)O)CO)COS(=O)(=O)O)O)O
514186	The molecule is a non-proteinogenic L-alpha-amino acid that is L-tyrosine sulfated at the phenolic hydroxy group. It is a L-tyrosine derivative, an O(4')-sulfoamino acid and a non-proteinogenic L-alpha-amino acid. It is a conjugate acid of an O(4')-sulfo-L-tyrosinate(1-).	C1=CC(=CC=C1C[C@@H](C(=O)O)N)OS(=O)(=O)O
11001318	The molecule is a monocarboxylic acid that is propionic acid substituted at position 2 by a 2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl group. It is a metabolite of the drug diclofenac. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a member of 1,3-benzoxazoles, a monocarboxylic acid and a dichlorobenzene. It derives from a propionic acid.	C1=CC2=C(C=C1C(=O)O)OC(=N2)C3=CC(=CC(=C3)Cl)Cl
97783	The molecule is a 2-hydroxy fatty acid that is dodecanoic acid (lauric acid) substituted at position 2 by a hydroxy group. It has a role as a metabolite. It is a 2-hydroxy fatty acid and a medium-chain fatty acid. It derives from a dodecanoic acid.	CCCCCCCCCCC(C(=O)O)O
5284552	The molecule is a succinate ester, a diester and a quaternary ammonium ion. It is an enantiomer of a (1S,2R,1'S,2'R)-doxacurium.	C[N@+]1(CCC2=CC(=C(C(=C2[C@H]1CC3=CC(=C(C(=C3)OC)OC)OC)OC)OC)OC)CCCOC(=O)CCC(=O)OCCC[N@+]4(CCC5=CC(=C(C(=C5[C@@H]4CC6=CC(=C(C(=C6)OC)OC)OC)OC)OC)OC)C
25244168	The molecule is a 2,3-dichloromuconate obtained by deprotonation of the carboxy groups of (2Z,4Z)-2,3-dichloromuconic acid. It is a conjugate base of a (2Z,4Z)-2,3-dichloromuconic acid.	C(=C\\C(=O)[O-])\\C(=C(/C(=O)[O-])\\Cl)\\Cl
46931152	The molecule is a cardiolipin in which all four phosphatidyl acyl groups are specified as oleoyl. It derives from an oleic acid. It is a conjugate acid of a tetraoleoyl cardiolipin(2-).	CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\\CCCCCCCC)COP(=O)(OCC(O)COP(=O)(OC[C@H](OC(=O)CCCCCCC/C=C\\CCCCCCCC)COC(=O)CCCCCCC/C=C\\CCCCCCCC)O)O
108976	The molecule is a 4-hydroxylysine that has L-configuration. It is a 4-hydroxylysine and a L-lysine derivative. It is an enantiomer of a 4-hydroxy-D-lysine.	C(CN)[C@H](C[C@@H](C(=O)O)N)O
54699185	The molecule is a member of the class of pyranoxanthones that is 8,9-dimethyl-2H,6H-pyrano[3,2-b]xanthen-6-one substituted by a hydroxy group at position 5, a 3-hydroxy-4-methoxyphenyl group at position 12 and a prenyl group at position 1. Isolated from Garcinia lancilimba, it exhibits inhibitory effects on human cancer cell line. It has a role as a metabolite and an antineoplastic agent. It is a member of pyranoxanthones, a polyphenol and an aromatic ether.	CC(=CCC1=C2C(=C(C3=C1OC(C=C3)(C)C)OC)C(=C(C(=O)O2)C4=CC=C(C=C4)OC)O)C
6245	The molecule is a nucleoside analogue found in leucine-rich repeat variants. It has a role as an epitope. It is an aminoimidazole, a nucleoside and a primary amino compound.	C1=CN(C2=NC=NC(=C21)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
31101	The molecule is a ergot alkaloid isolated from the fungus Epichloe typhina. It has a role as a fungal metabolite. It derives from a hydride of an ergotaman.	CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@H]4CN([C@@H]5CC6=C(NC7=CC=CC(=C67)C5=C4)Br)C)O
91828250	The molecule is a branched amino oligosaccharide that is a pentadecasaccharide comprising a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues all linked in sequence (1->4), to the mannosyl residue of which is (1->4)-linked an N-acetyl-beta-D-glucosaminyl residue, together with two N-acetyl-beta-D-glucosaminyl-(1->4)-[N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl branched heptasaccharide units, one of which is linked (1->6) and the other linked (1->3). It is a glucosamine oligosaccharide and an amino oligosaccharide.	CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@@H]([C@H](O[C@@H]4OC[C@@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)NC(=O)C)O[C@@H]7[C@H](O[C@H]([C@@H]([C@H]7O)NC(=O)C)O)CO)CO)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@@]1(C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)NC(=O)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)CO)O)O)CO)CO)O)O
1119	The molecule is a sulfur oxide composed of two oxo and one sulfur atom. It has a role as an oxidising agent, a catalyst and a reagent.	O=S=O
53239760	The molecule is a fifteen-membered glycopeptide comprising glycyl, glutaminyl, alanyl, glycyl, 3-(1,3-thiazol-4-yl)alanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence.	C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CC[C@H](CN)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)NC(=O)[C@H](CC3=CSC=N3)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)N)NC(=O)CN)O
86289183	The molecule is a polyunsaturated fatty acid anion that is the conjugate base of (15Z,18Z,21Z,24Z)-triacontatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (15Z,18Z,21Z,24Z)-triacontatetraenoic acid.	CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCC(=O)[O-]
10922936	The molecule is a phenyl acetate obtained by the formal condensation of the phenolic group of syringarene with acetic acid. It is a dimethoxybenzene and a member of phenyl acetates. It derives from a syringarene.	CC(=O)OC1=C(C=C(C=C1OC)/C=C/C=O)OC
71668339	The molecule is an oxoicosatetraenoate that is the conjugate base of 8-oxo-ETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an oxo-ETE anion, a long-chain fatty acid anion and a polyunsaturated fatty acid anion. It is a conjugate base of an 8-oxo-ETE.	CCCCC/C=C\\C/C=C\\C=C\\C(=O)C/C=C\\CCCC(=O)[O-]
21953369	The molecule is a methyl-branched fatty acid anion that is the conjugate base of isopentadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an isopentadecanoic acid.	CC(C)CCCCCCCCCCCC(=O)[O-]
91855080	The molecule is a disaccharide that is D-glucopyranose in which the hydroxy group at position 3 has been converted into the corresponding beta-D-xylopyranosyl derivative. It is a glycoside and a glycosylglucose. It derives from a D-glucopyranose and a beta-D-xylose.	C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](OC([C@@H]2O)O)CO)O)O)O)O
85904018	The molecule is a very long-chain primary fatty alcohol that is hexacosan-1-ol substituted by a methyl group at psotion 26. It derives from a hexacosan-1-ol. It derives from a hydride of a hexacosane.	CC(C)CCCCCCCCCCCCCCCCCCCCCCCCCO
57320776	The molecule is a cholestanoid that is 5alpha-cholest-7-ene substituted by a beta-hydroxy group at position 3 and two methyl groups at position 4. It is a 3beta-sterol and a cholestanoid. It derives from a hydride of a 5alpha-cholest-7-ene.	C[C@H](CCCC(C)C)[C@H]1CCC2=C3CCC4[C@@]([C@H]3CC[C@]12C)(CC[C@@H](C4(C)C)O)C
16078938	The molecule is a 3',5'-cyclic purine nucleotide that is 3',5'-cyclic AMP in which the hydrogen at position 2 on the purine fragment is replaced by a 6-aminohexylamino group. It is a primary amino compound, an adenyl ribonucleotide and a 3',5'-cyclic purine nucleotide. It derives from a 3',5'-cyclic AMP.	C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C4=NC=NC(=C4N=C3NCCCCCCN)N)O)OP(=O)(O1)O
3374	The molecule is a fluoroquinolone antibiotic that is 4-oxo-1,4-dihydroquinoline which is substituted at positions 1, 3, 6, 7 and 8 by carboxy, fluoro, methyl, 1-methylpiperidin-4-yl and pyridin-4-yl groups, respectively. It is active against many Gram-positive and Gram-negative bacteria. It has a role as a topoisomerase IV inhibitor, an antibacterial drug and an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor. It is a member of quinolines, a N-alkylpiperazine, a N-arylpiperazine, a fluoroquinolone antibiotic and a monocarboxylic acid.	CC1CCC2=C3N1C=C(C(=O)C3=CC(=C2)F)C(=O)O
124202362	The molecule is a glycosyloxyisoflavone that is 7-hydroxyisoflavone substituted by a 6-O-carboxybenzyl-beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It has a role as a plant metabolite. It is a glycosyloxyisoflavone, a monosaccharide derivative and a member of 4'-methoxyisoflavones.	COC1=C(C=C2C(=C1)C(=O)C(=CO2)C3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O
129626641	The molecule is a docosanoid anion obtained by deprotonation of the two carboxy groups and protonation of the glutamyl alpha-amino group of (13R)-S-cysteinylglycinyl-(14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid; major species at pH 7.3. It is a dicarboxylic acid anion, a docosanoid anion, a peptide anion and a S-substituted L-cysteinylglycinyl-(14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoate(1-). It is a conjugate base of a (13R)-S-cysteinylglycinyl-(14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid.	CC/C=C\\C/C=C\\C[C@@H]([C@@H](/C=C/C=C/C=C\\C/C=C\\CCC(=O)[O-])SC[C@@H](C(=O)NCC(=O)[O-])[NH3+])O
57971952	The molecule is a semisynthetic cyclic hexapeptide echinocandin antibiotic which exerts its effect by inhibiting the synthesis of 1,3-beta-D-glucan, an integral component of the fungal cell wall. It is used as the diacetate salt for the treatment of invasive candidiasis, and of aspergillosis in patients who are refractory to, or intolerant of, other therapy. It has a role as an antiinfective agent. It is an echinocandin, a homodetic cyclic peptide, a semisynthetic derivative and an antibiotic antifungal drug. It derives from a pneumocandin B0.	CC[C@H](C)C[C@H](C)CCCCCCCCC(=O)NC1C[C@H]([C@H](NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@@H](NC1=O)[C@@H](C)O)O)[C@@H]([C@H](C4=CC=C(C=C4)O)O)O)[C@@H](CC(=O)N)O)O)O)O
439258	The molecule is the L-enantiomer of cystathionine. It has a role as a mouse metabolite. It is a cystathionine, a L-alpha-amino acid, a non-proteinogenic L-alpha-amino acid and a sulfur-containing amino acid. It is a conjugate base of a L-cystathioninium. It is a conjugate acid of a L-cystathioninate. It is an enantiomer of a D-cystathionine. It is a tautomer of a L-cystathionine zwitterion.	C(CSC[C@@H](C(=O)O)N)[C@@H](C(=O)O)N
91856628	The molecule is a trisaccharide that is alpha-D-glucopyranose in which the hydroxy groups at positions 2 and 3 have been converted into the corresponding alpha-D-glucopyranosyl and beta-D-galactopyranosyl derivatives, respectively. It is a trisaccharide and a partially-defined glycan. It derives from a beta-D-Galp-(1->3)-alpha-D-Glcp.	C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)CO)O)O)O)O
53380618	The molecule is a myo-inositol pentakisphosphate that consists of myo-inositol having the five phospho groups located at positions 1, 2, 3, 4 and 6 as well as a diphospho group at position 5. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a myo-inositol.	[C@H]1([C@H](C([C@H]([C@@H](C1O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O
23724670	The molecule is a trihydroxyflavanone in which the three hydroxy substituents are located at positions 2, 7 and 4'. It has a role as a Brassica napus metabolite. It is a trihydroxyflavanone, a polyphenol and a member of 4'-hydroxyflavanones. It derives from a flavanone.	C1C(OC2=CC(=C(C=C2C1=O)O)O)C3=CC=C(C=C3)O
243	The molecule is the simplest member of the class of benzoic acids that consists of a benzene substituted by a carboxy group. It has a role as an algal metabolite, a human xenobiotic metabolite, a plant metabolite and an antimicrobial food preservative. It is a conjugate acid of a benzoate.	C1=CC=C(C=C1)C(=O)O
104881	The molecule is a hydroxy steroid that is pregn-5-ene substituted by a hydroxy group at position 3 and an oxo group at position 20. It has a role as a human metabolite. It is a hydroxy steroid and a 3-hydroxy-5beta-steroid. It derives from a hydride of a pregnane.	CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4[C@@]3(CCC(C4)O)C)C
75551	The molecule is a monocarboxylic acid that is the (methylthio) derivative of acetic acid. It has a role as a plant metabolite. It is a conjugate acid of a (methylthio)acetate.	CSCC(=O)O
51041863	The molecule is a sialohexasaccharideylceramide consisting of a linear hexasaccharide made up from one sialyl residue, two galactose residues, two N-acetylgalactosamine residues, one N-acetylglucosamine residue and a glucose residue at the reducing end attached to N-stearoylsphingosine via a beta-linkage. It has a role as a mouse metabolite. It derives from a ganglioside GM1.	CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(=O)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)NC(=O)C)O[C@@]7(C[C@@H]([C@H]([C@@H](O7)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O
176983	The molecule is an alicyclic compound consisting of cyclohexa-1,3-diene having a methyl group at the 1-position and a 2-methylpent-2-en-1-yl group at the 4-position. It is an alicyclic compound and a sesquiterpene. It derives from a hydride of a p-menthane.	CC1=CC=C(CC1)C(=C)C
11460189	The molecule is an alicyclic ketone that is cyclohexanone in which the pro-S hydrogens at positions 2, 3, and 4 are substituted by methoxy, (2E)-6-methylhept-2-en-2-yl, and acetyl groups, respectively. It has a role as an angiogenesis inhibitor. It derives from a fumagalone.	CC(C)CC/C=C(\\C)/[C@@H]1[C@H](CCC(=O)[C@H]1OC)C(=O)C
102026334	The molecule is a glycoside that is curcumin substituted by a beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranoside group at position 4'. It has a role as a plant metabolite. It is a glycoside, an enol, an enone, an aromatic ether and a tetrasaccharide derivative. It derives from a curcumin.	COC1=C(C=CC(=C1)/C=C/C(=O)CC(=O)/C=C/C2=CC(=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)O)O)O)O)O)O)OC)O
44123467	The molecule is an organic cation that is the conjugate acid of N-acetylcadaverine, obtained by protonation of the primary amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a N-acetylcadaverine.	CC(=O)NCCCCC[NH3+]
137333888	The molecule is a secondary carboxamide resulting from the formal condensation of the carboxy group of morpholin-4-carboxylic acid with the amino group of 5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-amine. It is a CDKL5 and CDK16 kinase inhibitor. It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It is a member of 1,3-thiazoles, a member of morpholines, an organic sulfide, a secondary carboxamide and a member of 1,3-oxazoles.	CC(C)(C)C1=CN=C(O1)CSC2=CN=C(S2)NC(=O)C3CCOCC3
71362816	The molecule is a 2,4-dioxoimidazolidine-5-amine in which the amino group is situated at position 3. It has a role as a bacterial metabolite. It is a 2,4-dioxoimidazolidine-5-amine and a primary amino compound.	C1(=O)C2(C(=O)NC(=O)N2)N=C(N1)N
70698038	The molecule is a lignan that consists of propane-1,3-diol substituted by a 4-hydroxy-3-methoxyphenyl group at position 1 and a 4-hydroxy-2,6-dimethoxyphenoxy group at position 2. It has been isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a lignan, a member of phenols, a primary alcohol, a dimethoxybenzene and a member of benzoic acids.	COC1=C(C=CC(=C1)[C@@H]([C@H](CO)OC2=C(C=C(C=C2)C(=O)O)OC)O)O
33255	The molecule is a semisynthetic first-generation cephalosporin antibiotic having (1,3,4-thiadiazol-2-ylsulfanyl)methyl and (1H-tetrazol-1-ylacetyl)amino side-groups. It is used (generally as the corresponding pivaloyloxymethyl ester prodrug) as an oral antibacterial. It has a role as an antibacterial drug. It is a semisynthetic derivative, a cephalosporin and a member of thiadiazoles. It is a conjugate acid of a cefazolin(1-).	CC1=NN=C(S1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)CN4C=NN=N4)SC2)C(=O)O
72551571	The molecule is a monounsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (11Z)-3-oxooctadecenoyl-CoA; major species at pH 7.3. It is a 3-oxo-fatty acyl-CoA(4-) and a monounsaturated fatty acyl-CoA(4-). It is a conjugate base of an (11Z)-3-oxooctadecenoyl-CoA.	CCCCCC/C=C\\CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O
3692773	The molecule is a primary ammonium ion arising from protonation of the amino group of aminoacetone; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate acid of an aminoacetone.	CC(=O)C[NH3+]
36690813	The molecule is an organic cation obtained by protonation of the tertiary amino group of cinanserin. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a cinanserin.	C[NH+](C)CCCSC1=CC=CC=C1NC(=O)/C=C/C2=CC=CC=C2
34006	The molecule is a beta-hydroxy ketone that is butan-2-one substituted by a hydroxy group at position 1 and an ethoxy group at position 3. It has a role as a metabolite. It is a beta-hydroxy ketone, a methyl ketone and an ether.	CCOC(C)C(=O)C(O)O
86289694	The molecule is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,13R)-13-hydroxymyristic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (2E,13R)-13-hydroxymyristic acid. It is a conjugate acid of an ascr#23(1-).	C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCC/C=C/C(=O)O)O)O
2724	The molecule is a carbamate ester that is 2-hydroxy-3-(2-chlorophenoxy)propyl carbamate in which the hydrogen of the hydroxy group at position 2 is substituted by a 2-hydroxymethyl group. It is an aromatic ether, a member of phenols, a carbamate ester, a member of monochlorobenzenes and a primary alcohol.	C1=CC(=CC=C1OCC(COC(=O)N)O)Cl
117705	The molecule is an alpha-D-galactoside having a 6-bromo-2-naphthyl substituent at the anomeric position. It has a role as a chromogenic compound. It is an alpha-D-galactoside, a member of naphthalenes and an organobromine compound. It derives from a 6-bromo-2-naphthol.	C1=CC2=C(C=CC(=C2)Br)C=C1O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O
91859262	The molecule is a branched amino tetrasaccharide consisting of a linear trisaccharide derivative of alpha-L-fucose, beta-D-galactose and N-acetyl-beta-D-glucosamine residues linked sequentially (1->3) and (1->4), to the N-acetyl-beta-D-glucosamine residue of which is also linked (1->3) an alpha-L-fucose residue. It has a role as an epitope. It is an amino tetrasaccharide and a glucosamine oligosaccharide.	C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O[C@H]4[C@H]([C@@H]([C@@H]([C@@H](O4)C)O)O)O)NC(=O)C)O)CO)CO)O)O)O)O
443277	The molecule is a 2,2'-bithiophene that is 1,3,4-oxadiazole bearing 2,2'-bithiophen-5-yl and 4-chlorophenyl groups at positions 2 and 5 respectively. It is a member of 2,2'-bithiophenes and a member of 1,3,4-oxadiazoles.	CC1=CC=C(S1)C2=NN=C(O2)C3=CC=CC=C3Cl
5460887	The molecule is a glutathione derivative that is glutathione in which one of the hydrogens of the thiol group has been replaced by a hydroxymethyl group. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a glutathione derivative and a S-substituted glutathione. It derives from a glycerol. It is a conjugate acid of a S-(hydroxymethyl)glutathionate(1-).	C(CC(=O)N[C@@H](CSCCO)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
121596228	The molecule is a 5alpha-androstane-3beta,17beta-diol disulfate anion obtained by deprotonation of both sulfo groups of 5alpha-androstane-3beta,17beta-diol disulfate. It is a conjugate base of a 5alpha-androstane-3beta,17beta-diol disulfate.	C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4OS(=O)(=O)[O-])C)OS(=O)(=O)[O-]
23976	The molecule is a chromium group element atom and a metal allergen. It has a role as a carcinogenic agent, an epitope, a sensitiser and a mouse metabolite.	[Cr]
5280436	The molecule is a fatty acid derivative that is the trifluoroacetate ester of arachidonic acid. It is a fatty acid derivative, an arachidonic acid and a trifluoroacetate ester.	CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)C(F)(F)F
450268	The molecule is a N-acylglycine in which the acyl group is specified as m-hydroxyhippuroyl. It has a role as a human blood serum metabolite. It is a monocarboxylic acid amide, a N-acylglycine and a member of phenols. It derives from a m-hydroxyhippuric acid. It is a conjugate acid of a m-hydroxyhippurate.	C1=CC(=CC(=C1)O)C(=O)NCC(=O)O
6451149	The molecule is a member of the class of quinolines that is quinoline which is substituted at positions 2, 3, and 6 by (1-methylpyrrolidin-2-yl)methyl, 3,5-bis(trifluoromethyl)phenyl, and 4-(tert-butylcarbamoyl)-2-methylpyridin-1-yl groups, respectively. A neurokinin-1 receptor antagonist that is used (generally as the hydrochloride or hydrate) for the prevention of delayed nausea and vomiting associated with initial and repeat courses of emetogenic cancer chemotherapy. It has a role as an antiemetic and a neurokinin-1 receptor antagonist. It is a member of quinolines, a N-alkylpyrrolidine, a pyridinecarboxamide, a member of (trifluoromethyl)benzenes and a tertiary carboxamide.	CC1=CC=CC=C1C2=CC(=NC=C2N(C)C(=O)C(C)(C)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)N4CCN(CC4)C
135563653	The molecule is a dibenzofuran that is dibenzo[b,d]furan-1(9bH)-one substituted by a chloro group at position 2, methoxy group at position 7, hydroxy groups at positions 5 and 6 and a methyl group at position 9b. Isolated from the culture broth of the fungus Rhizoctonia solani, it exhibits antifungal activity. It has a role as a metabolite and an antifungal agent. It is a member of phenols, an aromatic ether, a dibenzofuran, an organochlorine compound and an olefinic compound.	CC1=C2C(=CC(=C1Cl)OC)OC(=O)C3=C2C=C(C=C3O)O
92136163	The molecule is a sialopentaosylceramide consisting of alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glucosyl unit attached to the Cer(d18:1/18:0). It has a role as a mouse metabolite. It is a N-acetyl-beta-D-galactosaminyl-(1->4)-[alpha-N-acetylneuraminosyl-(2->3)]-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide and a sialopentaosylceramide. It derives from an octadecanoic acid. It is a conjugate acid of an alpha-Neu5Ac-(2->3)-beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer(d18:1/18:0)(2-).	CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O[C@@]6(C[C@@H]([C@H]([C@@H](O6)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O
46931086	The molecule is a nucleotide-sugar oxoanion obtained by deprotonation of the carboxy and diphosphate OH groups of UDP-N-acetyl-3-O-(1-carboxyvinyl)-D-glucosamine; major species at pH 7.3. It is a nucleotide-sugar oxoanion and a carbohydrate acid derivative anion. It is a conjugate base of an UDP-N-acetyl-3-O-(1-carboxyvinyl)-D-glucosamine.	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)OC(=C)C(=O)[O-]
25245067	The molecule is a lipid A derivative having an L-alpha-D-Hep-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->6)-alpha-Kdo moiety attached to the free primary hydroxy group of lipid A. It is a member of lipid As, a dodecanoate ester and a tetradecanoate ester. It is a conjugate acid of a heptosyl-(KDO)2-lipid A(6-).	CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)(O)O[C@@H]2[C@@H]([C@H]([C@H](CO2)N)O)O)CO[C@@]3(C[C@H]([C@H]([C@H](O3)[C@@H](CO)O)O)O[C@@]4(C[C@H]([C@H]([C@H](O4)[C@@H](CO)O)O)O)C(=O)O)C(=O)O)OC[C@@H]5[C@H]([C@@H]([C@H]([C@H](O5)OP(=O)(O)O[C@@H]6[C@@H]([C@H]([C@H](CO6)N)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC
54740347	The molecule is a cyclic tetrapyrrole anion obtained by deprotonation of the carboxy and 5-hydroxy groups of primary fluorescent chlorophyll catabolite. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a cyclic tetrapyrrole anion and a monocarboxylic acid anion. It is a conjugate base of a primary fluorescent chlorophyll catabolite.	CCC1=C(NC(=C1C)C=O)CC2=C(C3=C(N2)/C(=C\\4/[C@H]([C@@H](C(=N4)CC5C(=C(C(=O)N5)C=C)C)C)CCC(=O)[O-])/C(=C3[O-])C(=O)OC)C
1549302	The molecule is a tartaric acid. It is a conjugate acid of a D-tartrate(1-). It is an enantiomer of a L-tartaric acid.	[C@H](C([C@@H](C(=O)O)O)O)(C(=O)O)O
443250	The molecule is the (R)-enantiomer of 3-sulfolactic acid. It is a conjugate acid of a (R)-3-sulfonatolactate(2-). It is an enantiomer of a (S)-3-sulfolactic acid.	C([C@@H](C(=O)O)O)S(=O)(=O)O
14542801	The molecule is a fatty acid ester resulting from the formal condensation of the hydroxy group at position-1 of glycerol with the carboxy group of tetracosanoic acid. It has a role as a plant metabolite. It is a 1-monoglyceride and a fatty acid ester. It derives from a glycerol and a tetracosanoic acid.	CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(CO)O
7251185	The molecule is a sesquiterpene lactone that is the 7-deoxy derivative of parthenolide. It has a role as a plant metabolite. It is a sesquiterpene lactone, an organic heterotricyclic compound, a cyclic ether, an enone and a macrocycle. It derives from a parthenolide.	C/C/1=C\\CC[C@@]2([C@H](O2)[C@@H]3[C@@H](CC1)C(=C)C(=O)O3)C
5460775	The molecule is the L-enantiomer of prolinium. It has a role as a human metabolite. It is a conjugate acid of a L-proline. It is an enantiomer of a D-prolinium.	C1C[C@H]([NH2+]C1)C(=O)O
95070	The molecule is an N-acylglycine in which the acyl group is specified as octadecanoyl (stearoyl). It has a role as a human metabolite. It is a N-acylglycine 18:0 and a fatty amide. It derives from an octadecanoic acid. It is a conjugate acid of a N-octadecanoylglycinate.	CCCCCCCCCCCCCCCCCC(=O)NCC(=O)O
10371340	The molecule is a flavanone glycoside that is (2S)-flavanone substituted by hydroxy groups at positions 5, 2' and 5', methyl groups at positions 6 and 8 and a (4-hydroxybenzoyl)-beta-D-glucopyranosyloxy residue at position 7. Isolated from the leaves of Myrcia multiflora, it exhibits inhibitory activity against aldose reductase. It has a role as a metabolite and an EC 1.1.1.21 (aldehyde reductase) inhibitor. It is a beta-D-glucoside, a flavanone glycoside, a monosaccharide derivative, a trihydroxyflavanone and a benzoate ester. It derives from a 4-hydroxybenzoic acid.	CC1=C(C2=C(C(=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C4=CC=C(C=C4)O)O)O)O)C)O[C@@H](CC2=O)C5=C(C=CC(=C5)O)O)O
4124016	The molecule is an organosulfonate oxoanion obtained by deprotonation of the sulfo groups of lissamine fast red. It is a conjugate base of a lissamine fast red (acid form).	CC(=O)NC1=CC(=C(C=C1)N=NC2=C(C=CC3=CC(=CC(=C32)O)S(=O)(=O)[O-])N)S(=O)(=O)[O-]
50994224	The molecule is a tirucallane triterpenoid that is (13alpha,14beta,17alpha,20S,23E)-lanosta-7,23-diene substituted by an oxo group at position 3. It has been isolated from the stem and stem barks of Cornus walteri. It has a role as a plant metabolite. It is a tirucallane triterpenoid and a cyclic terpene ketone.	C[C@@H](C/C=C/C(=C)C)[C@@H]1CC[C@]2([C@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C
11188	The molecule is a 2-hydroxy monocarboxylic acid that is the O-butanoyl derivative of glycerol. It is a 2-hydroxy monocarboxylic acid and a glycol. It derives from a butyric acid.	CCCC(=O)OCC(CO)O
9782	The molecule is a fluorinated steroid, a 17alpha-hydroxy steroid, a 20-oxo steroid, a 21-hydroxy steroid, a 3-oxo-Delta(1),Delta(4)-steroid, a glucocorticoid, an 11beta-hydroxy steroid, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It derives from a hydride of a pregnane.	C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)F)C
6951135	The molecule is a N-methyl-L-phenylalanine. It is a conjugate acid of a N-methyl-L-phenylalaninate. It is an enantiomer of a N-methyl-D-phenylalanine. It is a tautomer of a N-methyl-L-phenylalanine zwitterion.	CN[C@@H](CC1=CC=CC=C1)C(=O)O
6282	The molecule is an organic sodium salt that is the disodium salt of 5-[(4,5,6,7-tetrabromo-2-benzofuran-1-yl)methyl]-2-hydroxy-4-sulfophenol. It has a role as a dye. It contains a bromosulfophthalein(2-).	C1=CC(=C(C=C1C2(C3=C(C(=C(C(=C3Br)Br)Br)Br)C(=O)O2)C4=CC(=C(C=C4)O)S(=O)(=O)[O-])S(=O)(=O)[O-])O.[Na+].[Na+]
442439	The molecule is a flavanone glycoside that is (2S)-flavanone substituted by a methoxy group at position 4', a hydroxy group at position 5 and a 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyloxy group at position 7 respectively. It has a role as a plant metabolite. It is a flavanone glycoside, a monomethoxyflavanone, a monohydroxyflavanone, a neohesperidoside, a disaccharide derivative and a (2S)-flavan-4-one. It derives from a (2S)-flavanone.	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)CO)O)O)O)O)O
25193530	The molecule is a cyclohexane derivative that is cyclohexane in which one of the hydrogens at position 1 is substituted by a 2-[2-(4-chlorophenyl)hydrazino]-1,3-thiazol-4-yl group. A histone acetyltransferase inhibitor, it is used to block the synthesis of histone acetate, resulting in cell cycle arrest and apoptosis of cancer cells. It has a role as an EC 2.3.1.48 (histone acetyltransferase) inhibitor, an apoptosis inducer and an antineoplastic agent. It is a member of 1,3-thiazoles, a hydrazone and a member of monochlorobenzenes.	C1CCC(=NNC2=NC(=CS2)C3=CC=C(C=C3)Cl)C1
6919000	The molecule is the conjugate acid of (S)-nicotine arising from selective protonation of the tertiary amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (S)-nicotine. It is an enantiomer of a (R)-nicotinium(1+).	C[NH+]1CCC[C@H]1C2=CN=CC=C2
91819953	The molecule is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups and protonation of the amino group of [5-(aminomethyl)-3-furyl]methyl diphosphate; major species at pH 7.3. It is a conjugate base of a [5-(aminomethyl)-3-furyl]methyl diphosphate.	C1=C(OC=C1COP(=O)([O-])OP(=O)([O-])[O-])C[NH3+]
71728373	The molecule is a phosphatidylserine 34:1 that is the conjugate base of 1-oleoyl-2-palmitoyl-sn-glycero-3-phospho-L-serine, in which the carboxy and phosphate groups are anionic and the amino group is cationic.	CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)COP(=O)([O-])OC[C@@H](C(=O)[O-])[NH3+]
35330	The molecule is a diester that is the 1,1'-diphenyl acetate ester of 2-[(tert-butylamino)methyl]-2-hydroxypropane-1-carboxylic acid in which both phenyl groups are substituted at the para position by a methyl group. A beta2-adrenergic receptor agonist, it is used as the methanesulfonate salt for relief of bronchospasm in conditions such as asthma, chronic bronchitis and emphysema. It has a role as a beta-adrenergic agonist and a bronchodilator agent. It is a diester, a secondary alcohol, a carboxylic ester and a tertiary amino compound.	CC1=CC=C(C=C1)C(=O)OC2=C(C=C(C=C2)C(CNC(C)(C)C)O)OC(=O)C3=CC=C(C=C3)C
91852300	The molecule is an amino tetrasaccharide comprised of an L-iduronic acid residue, sulfated on O-2, a glucuronic acid residue and two N-acetylated galactosamine residues, one of which is at the reducing end and both of which are sulfated on O-4. It is an intermediate in the dermatan sulfate degradation pathway. It has a role as a mouse metabolite.	CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2C(=O)O)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@@H]3OS(=O)(=O)O)CO)O[C@H]4[C@@H]([C@H]([C@@H](O[C@@H]4C(=O)O)O)O)O)NC(=O)C)O)O)CO)OS(=O)(=O)O)O
173745	The molecule is a xanthene dye having bromine substituents in the 2-, 4-, 5- and 7-positions and a 6-hydroxy-2,4-dibromophenoxy group at the 1-position. It has a role as a dye and an epitope. It is an organobromine compound, an oxaspiro compound, a member of phenols and a xanthene dye.	C1=CC2=C(C=C1N=C=S)C(=O)OC23C4=CC(=C(C(=C4OC5=C(C(=C(C=C35)Br)O)Br)Br)O)Br
45266740	The molecule is an organophosphate oxoanion that is a trianion arising from deprotonation of phosphate and carboxylic acid functions of N-acetylmuramic acid 6-phosphate; major species at pH 7.3. It is a carbohydrate acid derivative anion, a monocarboxylic acid anion and an organophosphate oxoanion. It is a conjugate base of a N-acetylmuramic acid 6-phosphate.	C[C@H](C(=O)[O-])O[C@H]1[C@@H]([C@H](OC([C@@H]1NC(=O)C)O)COP(=O)([O-])[O-])O
70761166	The molecule is a monocarboxylic acid amide. It has a role as an antitussive and a cough suppressant. It derives from a diphenylamine.	CC(C)(CCC1=CC(=CC=C1)C(=O)N2CC(C3=CC=CC=C3C2)O)O
71581037	The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (11Z,14Z)-3-oxoicosa-11,14-dienoic acid. It is a 3-oxo-fatty acyl-CoA, a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of an (11Z,14Z)-3-oxoicosa-11,14-dienoyl-CoA(4-).	CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
134131607	The molecule is an organic heterotetracyclic compound isolated from the fruiting bodies of the fungus Phellinus igniarius. It has a role as a fungal metabolite. It is an organic heterotetracyclic compound, a polyphenol, an oxaspiro compound and a delta-lactone.	C[C@@]1(C[C@H]([C@@]2(C[C@H](C(=O)O2)O)C3=C1C4=C(C(=CC(=C4)OC)O)C(=O)O3)OC)O
78294	The molecule is a palmitate ester resulting from the formal condensation of palmitic acid with tetradecan-1-ol (myristyl alcohol). It is a wax ester synthesised by retinal pigment epithelial membranes. It has a role as a metabolite. It is a wax ester and a hexadecanoate ester. It derives from a tetradecan-1-ol.	CCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCC
16122509	The molecule is a dipeptide consisting of an L-aspartyl residue attached to L-arginine via the alpha-carboxy group. It is a tautomer of an alpha-Asp-Arg zwitterion.	C(C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)N)CN=C(N)N
11527	The molecule is a secondary alcohol that is heptane substituted by a hydroxy group at position 2. It has a role as a volatile oil component and a plant metabolite. It is a secondary alcohol and a fatty alcohol. It derives from a hydride of a heptane.	CCCCCC(CC)O
45266759	The molecule is a monocarboxylic acid anion that is the conjugate base of N-acetyl-L-citrulline, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a N-acetyl-L-citrulline.	CC(=O)N[C@@H](CCCNC(=O)N)C(=O)[O-]
456309	The molecule is an optically active form of [2,8-bis(trifluoromethyl)quinolin-4-yl]-(2-piperidyl)methanol having (+)-(11R,2'S)-erythro-configuration. An antimalarial agent, used in racemic form, which acts as a blood schizonticide; its mechanism of action is unknown. It has a role as an antimalarial. It is an enantiomer of a (-)-(11S,2'R)-erythro-mefloquine.	C1CCN[C@@H](C1)[C@@H](C2=CC(=NC3=C2C=CC=C3C(F)(F)F)C(F)(F)F)O
2763159	The molecule is a hydroxyquinoline that is 6-hydroxyquinoline bearing an additional octyl substituent at position 2. It has a role as an anti-inflammatory agent, an antineoplastic agent, an analgesic and a metabolite.	CCCCCCCC1=C(C(=O)C2=CC=CC=C2N1)O
10958189	The molecule is a valine derivative that is the amide obtained by formal condensation of the carboxy group of L-valine with the amino group of 1-(4-methylphenyl)ethanol and in which the alpha-amino group has been converted to the corresponding isopropyl carbamate. It is a carbamate ester, a valine derivative, an amino acid amide and a member of toluenes.	CC1=CC=C(C=C1)C(C)NC(=O)[C@H](C(C)C)NC(=O)OC(C)C
24755502	The molecule is a tartrate(1-). It is a conjugate base of a L-tartaric acid. It is a conjugate acid of a L-tartrate(2-). It is an enantiomer of a D-tartrate(1-).	[C@@H]([C@H](C(=O)[O-])O)(C(=O)O)O
54686804	The molecule is a 2-pyranone in which the hydrogens at positions 4 and 6 of 2H-pyran-2-one are replaced by hydroxy and pentyl groups respectively. It is a member of 2-pyranones and a heteroaryl hydroxy compound.	CCCCCC1=CC(=CC(=O)O1)O
75447	The molecule is a member of the class of isoquinolines that is 1,3-dioxo-2,3-dihydro-1H-benzo[de]isoquinoline-5-sulfonic acid carrying additional amino and 4-methylphenyl substituents at positions 2 and 6 respectively. The sodium salt is the histological dye 'lissamine flavine FF'. It has a role as a histological dye. It is a member of isoquinolines, a ring assembly, a sulfonic acid, an aromatic amine and a dioxo monocarboxylic acid. It is a conjugate acid of a lissamine flavine FF(1-).	CC1=CC=C(C=C1)N2C(=O)C3=CC=CC4=C3C(=CC(=C4N)S(=O)(=O)O)C2=O
62672	The molecule is a hydrate that is the tetrahydrate form of beryllium sulfate. It is a hydrate, a beryllium molecular entity and a metal sulfate. It contains a beryllium sulfate.	[Be+2].O.O.O.O.[O-]S(=O)(=O)[O-]
6326776	The molecule is the L-enantiomer of glyceric acid. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a L-glycerate. It is an enantiomer of a D-glyceric acid.	C([C@@H](C(=O)O)O)O
13284402	The molecule is an arenecarbaldehyde that is 3-formylindole in which the hydrogen at position 4 has been replaced by a formyl group. It has a role as a plant metabolite and a human xenobiotic metabolite. It is a member of indoles and an arenecarbaldehyde.	C1=CC=C2C(=C1)C(=CN2)C(=O)C=O
86289482	The molecule is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of 3-methyl-L-tyrosine; major species at pH 7.3. It is a tautomer of a 3-methyl-L-tyrosine.	CC1=C(C=CC(=C1)C[C@@H](C(=O)[O-])[NH3+])O
118797962	The molecule is an (omega-1)-hydroxy fatty acid ascaroside obtained by obtained by formal condensation of the alcoholic hydroxy group of (22E,24R)-2-methylpentacos-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside and a monocarboxylic acid.	C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCCCCCCCCCCCC/C=C(\\C)/C(=O)O)O)O
137547	The molecule is a monocarboxylic acid that consists of butanoic acid bearing a cyano substituent at position 1. It derives from a butyric acid.	C#CCC(=O)O
74603253	The molecule is a monocarboxylic acid anion that is the conjugate base of carboxyibuprofen, obtained by deprotonation of the carboxy group. It is a conjugate base of a carboxyibuprofen.	CC(C1=CC=C(C=C1)CC(C)(C)O)C(=O)[O-]
11595378	The molecule is a hydroxydocosahexaenoic acid that consists of 4Z,7Z,10Z,14E,16Z,19Z-docosahexaenoic acid bearing an additional 13-hydroxy substituent. It has a role as a metabolite.	CC/C=C\\C=C\\C(C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)O)O
151001	The molecule is a non-proteinogenic L-alpha-amino acid that is L-phenylalanine in which one of the meta- hydrogens of the phenyl group has been replaced by an amino group. It is a tautomer of a 4-amino-L-phenylalanine zwitterion.	C1=CC(=CC=C1C[C@@H](C(=O)O)N)N
22806751	The molecule is an amino trisaccharide consisting of N-acetylglucosamine having a fucosyl residue attached at the 4-position via a beta-linkage and a galactosyl residue attached at the 3-position via an alpha-linkage. It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide.	C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H](OC([C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)NC(=O)C)O)CO)O)O)O
16061345	The molecule is a brassinosteroid that is 6-deoxocathasterone in which the hydroxy groups at positions 3 and 22 have both been oxidised to the corresponding ketone. It is a brassinosteroid, a 22-hydroxy steroid and a 3-oxo-5alpha-steroid. It derives from a hydride of a campestane.	C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CCC(=O)C4)C)C)[C@H]([C@@H]([C@@H](C)C(C)C)O)O
135398682	The molecule is a cyclic peptide antibiotic produced by the actinomycete Streptomyces puniceus, used in the treatment of tuberculosis. It has a role as an antitubercular agent. It is a heterodetic cyclic peptide, a peptide antibiotic and a peptide phosphate. It is a conjugate base of a viomycin(4+).	C1[C@@H](N=C(N[C@H]1O)N)[C@H]2C(=O)NC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N/C(=C\\NC(=O)N)/C(=O)N2)CO)COP(=O)(O)O)NC(=O)C[C@H](CCCN)N
70679009	The molecule is a branched amino hexasaccharide consisting of a linear chain of beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose and N-acetylbeta-D-glucosamine residues linked sequentially (1->4), (1->3) and (1->4), with an alpha-L-fucose residue linked (1->3) to each N-acetyl-beta-D-glucosamine residue. It has a role as an epitope. It is an amino hexasaccharide and a glucosamine oligosaccharide.	C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O[C@H]6[C@H]([C@@H]([C@@H]([C@@H](O6)C)O)O)O)NC(=O)C)O)O)CO)O)NC(=O)C)O)O)O
446816	The molecule is a member of the class of phenylureas that is urea having 4-chlorophenyl and 4,4-dimethyl-1-oxo-1,3,4-triazol-5-yl groups attached to the two nitrogens respectively. It is a member of triazoles, a member of phenylureas and a member of monochlorobenzenes.	CC(C)(C)C1=NN(C(=C1)NC(=O)NC2=CC=C(C=C2)Cl)C
91972203	The molecule is a branched amino decasaccharide consisting of a linear sequence of beta-D-galactose, N-acetyl-beta-D-glucosamine, alpha-D-mannose, beta-D-mannose, and two N-acetyl-beta-D-glucosamine residues linked sequentially (1->3), (1->3), (1->6), (1->4) and (1->4), to the beta-D-mannose residue of which is (1->3)-linked a beta-D-galactosyl-(1->4)-[beta-D-galactosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->3)-alpha-D-mannosyl branched pentasaccharide unit, to the N-acetyl-beta-D-glucosamine residue nearest to the reducing end of which is also linked (1->3) an alpha-L-fucosyl residue. It is an amino decasaccharide and a glucosamine oligosaccharide.	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)NC(=O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)NC(=O)C)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)C)O)O)NC(=O)C)O
54445	The molecule is a indolizidine alkaloid that is swainsonine bearing an additional hydroxy substituent at position 4. It has a role as a plant metabolite. It derives from a swainsonine.	C1CN2C[C@@H]([C@H]([C@@H]([C@H]2[C@H]1O)O)O)O
70680257	The molecule is a monoterpene glycoside isolated from Paeonia lactiflora and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a monoterpene glycoside, a gamma-lactone, a methyl ester, a beta-D-glucoside, a monosaccharide derivative and a member of guaiacols.	CO[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]3[C@H]([C@H]4[C@@H]([C@@]35C=C(C(=O)O5)C(=O)C6=CC(=C(C=C6)OC)O)O4)C(=CO2)C(=O)OC)CO)O)O
62852	The molecule is a glycoside that is the octyl glycoside of beta-D-glucose. It is a glycoside, a monosaccharide derivative and a beta-D-glucoside.	CCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
57339203	The molecule is a member of the class of ferrichromes that is an iron(III) chelate of a homodetic cyclic peptide made up of a tetrapeptide of glycine and a tetrapeptide of N(4)-acetyl-N(4)-hydroxy-L-ornithine. It has a role as an Escherichia coli metabolite.	CC(=[OH+])N(CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N1)CO)CCCN(C(=[OH+])C)O)CCCN(C(=[OH+])C)O)O.[Fe]
9543176	The molecule is tricarboxylate anion of 3-hydroxy-cis,cis-hexa-2,4-dienedioic acid; major species at pH 7.3. It is a conjugate base of a 3-hydroxy-cis,cis-hexa-2,4-dienedioic acid.	C(=C\\C(=O)[O-])\\C(=C/C(=O)[O-])\\C(=O)[O-]
29507	The molecule is an iodoalkane that is undecane substituted by an iodo group at position 1. It has a role as a marine metabolite.	CCCCCCCCCCCCCCI
2826714	The molecule is a fatty amide resulting from the formal condensation of the carboxy group of cerotic acid with the amino group of (2S,3S,4R)-2-aminononane-1,3,4-triol and in which the primary hydroxy group of the resulting product has been converted to the corresponding alpha-D-galactopyranoside. It is an alpha-D-galactoside, a fatty amide and a monosaccharide derivative. It derives from a cerotic acid.	CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCC)O)O
5281006	The molecule is a first-generation cephalosporin antibiotic with a methyl substituent at position 3, and a (2R)-2-amino-2-(4-hydroxyphenyl)acetamido substituent at position 7, of the cephem skeleton. It has a role as an antibacterial drug. It is a cephalosporin and a beta-lactam antibiotic allergen.	C/C=C/C1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=C(C=C3)O)N)SC1)C(=O)O
66826	The molecule is the aromatic diazonium ion that is diazotised 3-aminophenylarsonic acid. It has a role as a hapten. It derives from a phenylarsonate(1-).	C1=CC(=CC=C1[N+](=O)[O-])[As](=O)(O)O
73670	The molecule is a member of the class of pyrazoles carrying 2,4-dichlorophenyl and (p-chlorophenyl)methyl substituents at positions 3 and 4 respectively. It has a role as a Janus kinase 2 inhibitor. It is a pyrazole, a dichlorobenzene and a member of monochlorobenzenes.	C1=CC=C(C(=C1)C2=NN=C(N=N2)C3=CC=CC=C3Cl)Cl
11561674	The molecule is a member of the class of isoindoles that is the 2-acetamido derivative of 4-(4-ethoxy-3-methylsulfonyl)-N-methyl-1,3-dihydro-2H-isoindol-2-one. Used for the treatment of multiple myeloma in patients who failed to respond to previous therapies. It has a role as an antineoplastic agent, an angiogenesis inhibitor and an immunomodulator. It is a member of isoindoles, a member of piperidones, a N-acetylarylamine, a sulfone, an aromatic ether and a member of acetamides. It derives from a thalidomide.	CCOC1=C(C=CC(=C1)[C@@H](CS(=O)(=O)C)N2C(=O)C3=C(C2=O)C(=CC=C3)NC(=O)C)OC
132274411	The molecule is a 1-acyl-2-dodecanoyl-sn-glycero-3-phosphate in which the 1-acyl group is specified as dodecanoyl (lauroyl). It is a 1-acyl-2-dodecanoyl-sn-glycero-3-phosphate and a dodecanoate ester. It is a conjugate acid of a 1-dodecanoyl-2-octadecanoyl-sn-glycero-3-phosphate(2-).	CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC)COP(=O)(O)O
15558960	The molecule is a pseudoguaianolide with anti-inflammatory activity isolated from the aerial parts of Inula hupehensis. It has a role as an anti-inflammatory agent and a plant metabolite. It is a gamma-lactone, a cyclic ketone, a secondary alcohol, an organic heterotricyclic compound, a pseudoguaianolide and a ketone.	C[C@@H]1C[C@H]2[C@@H]([C@@H](C(=O)O2)C)[C@@H]([C@]3([C@H]1C=CC3=O)C)O
24778945	The molecule is a phosphatidylcholine 38:1 in which the acyl groups specified at positions 1 and 2 are (9Z)-octadecenoyl and eicosanoyl respectively. It derives from an icosanoic acid and an oleic acid.	CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
69351	The molecule is an octanoate ester obtained by the formal condensation of the carboxy group of octanoic acid with propan-1-ol. It has a role as a metabolite. It is an octanoate ester and a fatty acid ester. It derives from a propan-1-ol.	CCCCCCCC(=O)OCCC
53476539	The molecule is a heterodetic cyclic peptide consisting of a 17-membered ring including L-Methionine, L-Arg, L-Asp, L-Thr, L-Gly, L-Glu, L-Ala, L-Asp, L-Gly, L-Ser, L-Pro, L-His, L-Arg, L-Thr, L-Gly, L-Glu, L-Thr, L-Gly, L-Ser, L-Pro, L-His, L-Arg and L-Thr residues in a linear sequence and joined by lactonisation through condensation of the carboxylic acid group of the L-Thr residue with the alcohol group of the L-Pro residue. Isolated from the culture broth of the fungus Cordyceps sinensis, it has been found to exhibit significant cytotoxicity against L-929, A375 and HeLa cell lines. It has a role as a fungal metabolite and an antineoplastic agent. It is a heterodetic cyclic peptide, a macrocycle and a lipopeptide.	C[C@H]([C@@H](C(=O)NCC(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NP(=O)(OCCCN)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCSC)NC=O)O
42607475	The molecule is a 1-acyl-sn-glycero-3-phosphoserine in which the 1-acyl group is specified as arachidonoyl. It derives from an arachidonic acid. It is a conjugate acid of a 1-arachidonoyl-sn-glycero-3-phospho-L-serine(1-).	CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)O
10103306	The molecule is a 2-hydroxy monocarboxylic acid that is glutaramic acid substituted by a hydroxy group at position 3. It is a 2-hydroxy monocarboxylic acid and a N-acylglutamic acid. It derives from a glutaramic acid.	C(CC(=O)N)C(C(=O)O)O
43815	The molecule is a member of the class of benzodioxoles that is paroxetine in which the hydrogen at position 6 of the piperidine ring has been replaced by a fluorine. It is a drug impurity of the antidepressant, paroxetine. It has a role as an apoptosis inducer, a serotonin uptake inhibitor and an impurity. It is a member of benzodioxoles, an aromatic ether, a member of piperidines, a tertiary amino compound and an organofluorine compound.	C1CNC[C@H]([C@@H]1C2=CC=C(C=C2)F)COC3=CC4=C(C=C3)OCO4
145712527	The molecule is a cyclic dipeptide that is brevianamide G (cyclo-L-Trp-L-Pro) substituted at position 2 on the indole ring by a 3-methylbut-1-en-3-yl group. It is a dipeptide, a member of indoles, a pyrrolopyrazine and an indole alkaloid. It derives from a brevianamide G.	CC(C)(C=C)C1=C(C2=CC=CC=C2N1)CC3=CN4CCC[C@H]4C(=O)N3
53852982	The molecule is a trisaccharide consisting of two alpha-D-glucopyranose residues and a D-galactopyranose residue joined in sequence by (1->4) and (1->1) glycosidic bonds. It derives from an alpha-D-Glcp-(1->4)-D-Galp.	C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](OC([C@@H]([C@H]2O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)CO)O)O)O)O
25200557	The molecule is a peptide anion that is the conjugate base of gamma-Glu-Ala, obtained by removal of protons from the two carboxy groups as well as protonation of the amino group; major species at pH 7.3. It is a conjugate base of a gamma-Glu-Ala.	C[C@H](C(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+]
86289483	The molecule is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of 5-hydroxy-3-methyl-L-tyrosine; major species at pH 7.3. It is a tautomer of a 5-hydroxy-3-methyl-L-tyrosine.	CC1=CC(=CC(=C1O)O)C[C@@H](C(=O)[O-])[NH3+]
5280612	The molecule is a 1-acylglycerone 3-phosphate in which the acyl group is specified as oleoyl. It derives from an oleic acid. It is a conjugate acid of a 1-oleoylglycerone 3-phosphate(2-).	CCCCCCCC/C=C\\CCCCCCCC(=O)OCC(=O)COP(=O)(O)O
53478105	The molecule is a 1,2-diacyl-sn-glycerol where linoleoyl and oleoyl are the 1- and 2-acyl groups respectively. It has a role as a mouse metabolite. It derives from a linoleic acid and an oleic acid.	CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC
128505	The molecule is an aminoglycoside that is 2,6-diaminoglucose in which the hydroxy group at position 4 has been converted into its alpha-D-glucoside derivative. It derives from a 2,6-diaminoglucose.	C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)N)O)O)N)O)O
5280406	The molecule is an enoate ester obtained by the formal condensation of the hydroxy group of 2,3-dimethoxybenzyl alcohol with the carboxy group of trans-4-coumaric acid. It is a monosaccharide derivative, a beta-D-glucoside, an enoate ester and a member of methoxybenzenes. It derives from a trans-4-coumaric acid.	COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
5460889	The molecule is the D-enantiomer of methioninate. It has a role as a Saccharomyces cerevisiae metabolite and an Escherichia coli metabolite. It is a conjugate base of a D-methionine. It is an enantiomer of a L-methioninate.	CSCC[C@H](C(=O)[O-])N
70678903	The molecule is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of N-acetyl-alpha-D-galactosaminyl-(1->3)-beta-D-galactosaminyl-(1->3)-N,N'-diacetyl-alpha-D-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphate; major species at pH 7.3. It is a conjugate base of a N-acetyl-alpha-D-galactosaminyl-(1->3)-beta-D-galactosaminyl-(1->3)-N,N'-diacetyl-alpha-D-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphate.	C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)NC(=O)C)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(=O)C)O)NC(=O)C)NC(=O)C
56927880	The molecule is an organoammonium salt resulting from the mixing of equimolar amounts of 2-trifluoroacetic acid and ethylamine. It is an organoammonium salt and an organofluorine compound. It contains a trifluoroacetate and an ethylaminium.	CC[NH3+].C(=O)(C(F)(F)F)[O-]
93362	The molecule is a monocarboxylic acid amide resulting from the formal condensation of the carboxy group of methanesulfonic acid with the amino group of 4-[(methylsulfonyl)oxy]aniline. A fungicide used to control a range of diseases affecting field crops, fruit, turf and vegetables. It has a role as an antifungal agrochemical. It is a monocarboxylic acid amide, a sulfone and a methanesulfonate ester.	CNC(=O)SC1=CC=C(C=C1)OS(=O)(=O)C
121232727	The molecule is a phenolate anion that is the conjugate base of 4-hydroxy-6-methylpretetramide, obtained by deprotonation of the 1-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 4-hydroxy-6-methylpretetramide.	CC1=C2C=CC=C(C2=C(C3=C(C4=C(C=C13)C(=C(C(=C4O)C(=O)N)O)[O-])O)O)O
6366484	The molecule is an alkyl sulfate that is the mono(2-butyloctyl) ester of sulfuric acid. It is a conjugate acid of a 2-butyloctyl sulfate.	CCCCCCC(CCCC)COS(=O)(=O)O
53363843	The molecule is an abietane diterpenoid with formula C20H26O3, originally isolated from Tripterygium wilfordii. It has a role as a plant metabolite. It is an abietane diterpenoid, an alpha,beta-unsaturated monocarboxylic acid, a cyclic ketone, a member of phenols, a tricyclic diterpenoid and an aromatic ether.	CC1=C(CC[C@]2([C@H]1CCC3=C(C(=CC(=C32)O)C(C)C)OC)C)C(=O)O
53477674	The molecule is a 1D-myo-inositol bis(diphosphate) tetrakisphosphate having the two diphospho groups located at positions 3 and 5. It has a role as a Saccharomyces cerevisiae metabolite.	[C@@H]1([C@H]([C@@H]([C@H]([C@@H]([C@H]1OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O
6419766	The molecule is a member of the class of quinazolines that is quinazoline which is substituted at positions 2 and 4 by phenyl and 5-methyl-1H-pyrazol-2-yl nitrilo groups, respectively. It is a member of quinazolines, a secondary amino compound, an aromatic amine, a member of pyrazoles and a substituted aniline.	CC1=CC(=NN1)NC2=NC(=NC3=CC=CC=C32)C4=CC=CC=C4
86289422	The molecule is an organic anion obtained by deprotonation of the 7-hydroxy group of cyanidin 3-O-beta-D-galactoside. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It derives from a cyanidin cation. It is a conjugate base of a cyanidin 3-O-beta-D-galactoside betaine.	C1=CC(=C(C=C1C2=C(C=C3C(=CC(=O)C=C3O2)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)[O-]
25093353	The molecule is a member of the class of ureas that is urea in which one of the hydrogens of each amino group is replaced by a 1-methylpiperidin-4-yl and 4-(trifluoromethoxy)phenyl group respectively. It has a role as an EC 3.3.2.10 (soluble epoxide hydrolase) inhibitor. It is a member of ureas, a sulfonamide, a member of piperidines and an organofluorine compound.	CS(=O)(=O)N1CCC(CC1)NC(=O)NC2=CC=C(C=C2)OC(F)(F)F
179394	The molecule is a butyric acid derivative having an (R)-amino substituent at the 2-position and a hydroxy(methyl)phosphoryl moiety at the 4-position. It is a butyric acid derivative, a phosphonic ester and a non-proteinogenic alpha-amino acid.	C(CP(=O)(O)O)[C@@H](C(=O)O)N
17756117	The molecule is a organic heterotricyclic compound that is 5H,7H-[1]benzofuro[3,2-g]chromen-7-one substituted by methyl groups at positions 2 and 9. A synthetic analogue of artemisinin, it is a vasodilator and has been used in sclerotherapy for cervicofacial lymphatic malformations. It has a role as a vasodilator agent and an antineoplastic agent. It is an organic heterotricyclic compound, an oxacycle and an organonitrogen heterocyclic compound.	CC1=CC2=CC(=O)C=C3C2=C(N1)C=C(O3)C
71728420	The molecule is a 1,2-diacyl-sn-glycerol where linoleoyl and oleoyl are the 1- and 2-acyl groups respectively. It has a role as a mouse metabolite. It derives from a linoleic acid and an oleic acid.	CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@H](CO)COC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC
81466	The molecule is an enoate ester obtained by formal condensation of the carboxy group of methacrylic acid with the hydroxy group of 2-hydroxyethanol. It has a role as a polymerisation monomer. It derives from a methacrylic acid and a 2-hydroxyethanol.	CC(=C)C(=O)OCCOC
57412271	The molecule is a monoterpenoid indole alkaloid with formula C22H24N2O4, originallly isolated from the seeds of Strychnos nux-vomica. It has a role as a plant metabolite. It is a delta-lactam, a cyclic ketone, an organic heterohexacyclic compound, a member of phenols, a tertiary amino compound and a monoterpenoid indole alkaloid.	CN1CC[C@]23[C@@H]4[C@H]5[C@@H](CC2=O)C(=CCO[C@H]5CC(=O)N4C6=C3C=C(C=C6)O)C1
6436081	The molecule is a long-chain primary fatty alcohol that is octadecanol containing three double bonds located at positions 9, 12 and 15 (the 9Z,12Z,15Z-geoisomer). It is a long-chain primary fatty alcohol and a fatty alcohol 18:3.	CC/C=C\\C/C=C\\C/C=C\\CCCCCCCCO
152990	The molecule is a hexonic acid that is the 3-deoxy derivative of D-gluconic acid. It has a role as a bacterial metabolite. It derives from a D-gluconic acid. It is a conjugate acid of a 3-deoxy-D-gluconate.	C([C@@H]([C@@H](CO)O)O)[C@@H](C(=O)O)O
5281718	The molecule is a stilbenoid that is trans-resveratrol substituted at position 3 by a beta-D-glucosyl residue. It has a role as a metabolite. It is a stilbenoid, a beta-D-glucoside, a monosaccharide derivative and a polyphenol. It derives from a trans-resveratrol.	C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O
11999968	The molecule is a gallate ester obtained by the formal condensation of gallic acid with the hydroxy groups at positions 3' and 7 of 3',4',5',5,7-pentahydroxyflavan. Isolated from the leaves of Pithecellobium clypearia, it exhibits antiviral activity. It has a role as a metabolite and an antiviral agent. It is a gallate ester and a tetrahydroxyflavan. It derives from a flavan.	C1CC2=C(C=C(C=C2OC1C3=CC(=C(C(=C3)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O
439507	The molecule is a D-altropyranose in which the carbon bearing the anomeric hydroxy group has alpha configuration. It is a pentose and a D-altropyranose. It is an enantiomer of an alpha-L-altropyranose.	C([C@@H]1[C@H]([C@H]([C@H](C(O1)O)O)O)O)O
90659882	The molecule is a fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (E)-4-pentenoic acid. It is a medium-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an (E)-4-pentenoic acid. It is a conjugate acid of an (E)-4-pentenoyl-CoA(4-).	CC/C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
312145	The molecule is a limonoid found in Azadirachta indica. It has a role as a metabolite and a plant metabolite. It is a limonoid, an acetate ester, a cyclic terpene ketone, an enone, a methyl ester and an organic heteropentacyclic compound.	CC(=O)O[C@@H]1C[C@]2([C@@H](CCC2=O)C3=C1[C@]4([C@H](OC(=O)C5=COC(=C54)C3=O)COC)C)C
25202134	The molecule is a phosphorus oxoanion resulting from the removal of both protons from phosphorothioic acid. It is a phosphorus oxoanion and a sulfur oxoanion. It is a conjugate base of a phosphorothioic acid.	OP(=S)([O-])[S-]
15375588	The molecule is a dTDP-6-deoxy-L-talose in which the anomeric centre of the pyranose fragment has beta-configuration. It is a conjugate acid of a dTDP-6-deoxy-beta-L-talose(2-).	C[C@H]1[C@H]([C@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O)O
16736529	The molecule is a member of the class of 2,6-diaminopurines that is 2,6-diamino-9H-purine which is substituted by a 2-chloro-4-(3,5-dimethoxyphenyl)ethyl group at position 9. It is a member of 2,6-diaminopurines, an organochlorine compound, an aromatic ether and a synthetic heterocyclic nucleoside analogue.	CC1=CN=C(C(=C1OC)C)CN2C=NC3=C2N=C(N=C3Cl)N
45052211	The molecule is a glycosylfructose that is D-fructofuranose attached to a alpha-D-glucopyranosyl unit at position 4 via a glycosidic linkage. It has a role as a sweetening agent and a bacterial metabolite.	C1[C@H]([C@H]([C@@H](C(O1)(CO)O)O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
6437379	The molecule is an enoate ester that is the methyl ester of (2E,3Z,5E)-6-phenyl-2-(methoxymethylene)-3-methylhexa-3,5-dienoic acid. It is an enoate ester, an enol ether and a methoxyacrylate strobilurin antifungal agent.	C/C(=C/C=C/C1=CC=CC=C1)/C(=C\\OC)/C(=O)OC
46173958	The molecule is a proanthocyanidin found in Cinnamomum cassia and Cinnamomum zeylanicum. It has a role as a cyclooxygenase 2 inhibitor and a plant metabolite.	C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=C3C(=CC5=C4[C@@H]6[C@H]([C@](O5)(OC7=CC(=CC(=C67)O)O)C8=CC(=C(C=C8)O)O)O)O)C9=CC(=C(C=C9)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O
51351807	The molecule is a 1,2-diacyl-sn-glycero-3-cysteinyl ester in which the acyl groups at positions 1 and 2 are specified as hexadecanoyl (palmitoyl). It has a role as a mouse metabolite. It derives from a hexadecanoic acid.	CCCCCCCCCCCCCCCC(=O)OCC(CSC[C@@H](C(=O)O)N)OC(=O)CCCCCCCCCCCCCCC
36324	The molecule is a carbodiimide having 4,4'-dimethylbenzene as the biaryl component. It has a role as a peptide coupling reagent. It derives from a hydride of a 4,4'-dimethylbenzene.	CC1=CC(=C(C=C1)N=CN(C)C=NC2=C(C=C(C=C2)C)C)C
95433	The molecule is a 2-hydroxy monocarboxylic acid that is 2-methylbutyric acid substituted by a hydroxy group at position 2. It has a role as a human urinary metabolite. It is a 2-hydroxy monocarboxylic acid and a volatile organic compound.	CCC(C)(C(=O)O)O
118797961	The molecule is a hydroxy fatty amide ascaroside obtained by obtained by formal condensation of the carboxy group of (2E,22R)-22-hydroxytetracos-2-enamide with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty amide ascaroside and a hydroxy fatty amide.	C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCCCCCCCCCCCC/C=C(\\C)/C(=O)NCCO)O)O
1794427	The molecule is a quinic acid that is (-)-quinic acid acylated at position 3 by a cis-caffeoyl group. It has a role as a plant metabolite. It is a quinic acid and an enoate ester. It derives from a (-)-quinic acid and a trans-caffeic acid. It is a conjugate acid of a chlorogenate.	C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O
70678649	The molecule is an amino disaccharide that consists of N-acetyl-beta-D-glucosamine having a 4-sulfated beta-D-galactosyl residue attached at position 4. It has a role as an epitope. It is an amino disaccharide and an oligosaccharide sulfate.	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)OS(=O)(=O)O)O)O)O
122198276	The molecule is a hydroxamic acid anion resulting from the removal of a proton from each of the hydroxamic acid groups of desferricoprogen. It has a role as a siderophore. It is a conjugate base of a desferricoprogen.	C/C(=C\\C(=O)N(CCC[C@H]1C(=O)N[C@H](C(=O)N1)CCCN(C(=O)/C=C(\\C)/CCOC(=O)[C@H](CCCN(C(=O)/C=C(\\C)/CCO)[O-])N)[O-])[O-])/CCO
14475218	The molecule is a member of the class of ureas that is (3-{[(4-carboxyphenyl)amino]pyridin-2-yl}urea)sulfonic acid in which the hydrogen attached to the nitrogen atom of the urea moiety has been replaced by an isopropyl group. It is a potent loop diuretic used for the treatment of hypertension and edema in patients with congestive heart failure. It has a role as a loop diuretic and an antihypertensive agent. It is a monocarboxylic acid, a member of ureas, a N-sulfonylurea, an aminopyridine and a secondary amino compound. It derives from a 4-aminopyridine.	CC(C)NC(=O)NS(=O)(=O)C1=C(C=CN=C1)NC2=CC=CC(=C2)C(=O)O
135418940	The molecule is a thiopyranopyrimidine that is 1,5,7,8-tetrahydro-4H-thiino[4,3-d]pyrimidin-4-one which is substituted at position 2 by a p-(trifluoromethyl)phenyl group. It is a thiopyranopyrimidine, an organic sulfide and an organofluorine compound.	C1CSCC2=C1N=C(NC2=O)C3=CC=C(C=C3)C(F)(F)F
7955	The molecule is a member of the class of melamines that is 1,2,4-triazole having three amino substituents located at the 1-, 2- and 4-positions. It has a role as a xenobiotic metabolite, an insecticide and an antifungal agrochemical. It is a conjugate base of a melamine(1+).	C1(=NC(=NC(=N1)N)N)N
6438678	The molecule is an L-alpha-amino acid zwitterion that results from the transfer of a proton from the carboxylic acid group to the alpha-amino group of methyl N(3)-fumaramoyl-L-alaninate; major species at pH 7.3. It is a tautomer of a methyl N(3)-fumaramoyl-L-alaninate.	COC(=O)/C=C/C(=O)NC[C@@H](C(=O)O)N
11428	The molecule is a secondary alcohol that is pentan-3-ol in which a hydrogen of one of the methyl hydrogen atoms is substituted by a methyl group. It has a role as a plant metabolite, a human metabolite and an algal metabolite. It is a secondary alcohol and a volatile organic compound.	CCC(CC)O
71581261	The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (8Z,11Z,14Z,17Z,20Z,23Z)-hexacosahexaenoic acid. It is a member of the n-3 PUFA and is the product of alpha-linolenoic acid metabolism. It has a role as a mouse metabolite. It is an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It derives from an (8Z,11Z,14Z,17Z,20Z,23Z)-hexacosahexaenoic acid. It is a conjugate acid of an (8Z,11Z,14Z,17Z,20Z,23Z)-hexacosahexaenoyl-CoA(4-).	CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
3084375	The molecule is a long-chain fatty aldehyde resulting from the formal oxidation of the hydroxy group of triacontan-1-ol. It is a minor component of barley leaf wax. It has a role as a plant metabolite. It is a long-chain fatty aldehyde and a 2,3-saturated fatty aldehyde. It derives from a triacontane.	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=O
91848953	The molecule is an amino tetrasaccharide comprising three molecules of 2-acetamido-beta-D-glucopyranose joined in sequence by (1->3) and (1->4) glycosidic bonds in which the non-terminal group has been glycosylated at the 6-hydroxy group by fourth 2-acetamido-beta-D-glucopyranose moiety. It is an amino tetrasaccharide, a member of acetamides and a glucosamine oligosaccharide.	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)NC(=O)C)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)NC(=O)C)O[C@@H]4[C@H](OC([C@@H]([C@H]4O)NC(=O)C)O)CO)CO)CO)CO)O)O
9796904	The molecule is an organic heterotetracyclic compound that is 1H,3H-cyclopenta[d]pyrrole-1,5(2H)-dione substituted by a methyl group at position 3 and a 2-oxo-2,3-dihydro-1H-pyrrol-3-yl group at position 4. Isolated from the mycelia of Cordyceps sinensis, it exhibits anti-inflammatory activity. It has a role as an anti-inflammatory agent and a fungal metabolite. It is an organic heterotetracyclic compound, a cyclic ketone, a pyrroline and a ketene acetal.	CN1CC2CC3=CC(C4C=C(CCC4=O)CC1CN2)C(=O)CC3
193732	The molecule is an acyclic mixed acid anhydride that results from the formal condensation of the phosphoryl group of AMP with the carboxyl group of glycine. It has a role as a bacterial metabolite. It is an acyclic mixed acid anhydride, a purine ribonucleoside 5'-monophosphate and a glycine derivative. It derives from an adenosine 5'-monophosphate and a glycine. It is a tautomer of a glycyl-AMP zwitterion.	C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OC(=O)CN)O)O)N
91848827	The molecule is an amino tetrasaccharide comprised of 2-acetamido-beta-D-glucopyranosyl, beta-D-galactopyranosyl, 2-acetamido-beta-D-glucopyranosyl and 2-acetamido-D-galactopyranosyl residues joined in sequence by (1->4), (1->3) and (1->6) glycosidic linkages and in which the hydroxy group at position 6 of the acetamidoglucopyranosyl moiety has been glycosylated by a 2-acetamido-4-O-(3-O-sulfo-beta-D-galactopyranosyl)-beta-D-glucopyranosyl group. It is an amino tetrasaccharide and an oligosaccharide sulfate.	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@@H]([C@@H]([C@H](C(O2)O)NC(=O)C)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)OS(=O)(=O)O)O)O
85692	The molecule is a 2-hydroxy fatty acid that is the 2-hydroxy derivative of cerotic acid. It is a 2-hydroxy fatty acid and a very long-chain fatty acid. It derives from a cerotic acid. It is a conjugate acid of a 2-hydroxyhexacosanoate.	CCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)O)O
67206	The molecule is a monohydroxycoumarin that is coumarin substituted by a hydroxy group at position 6 and a phenylamino group at position 3. It has a role as a plant metabolite. It is a monohydroxycoumarin and a primary amino compound.	C1=CC=C(C=C1)C2=C(C(=O)NC3=CC=CC=C32)O
254630	The molecule is a member of the class of chromenes that is 2H-1-benzopyran-7-methanol substituted by methyl groups at positions 2 and 2, an methyl group at position 4 and a 4-methoxyphenyl group at positions 3 and 7 respectively. It is a member of chromenes, a monomethoxybenzene and a member of benzyl alcohols.	CC1=C(C(OC2=C1C=CC(=C2)OC)(C)C)C3=CC=C(C=C3)OC
16759325	The molecule is a fatty amide of (9Z,12Z,15Z)-octadecatrienoic acid. It has a role as a mouse metabolite. It derives from a (9Z,12Z,15Z)-octadecatrienoic acid.	CCCCC/C=C\\C/C=C\\C/C=C\\CCCCCCC(=O)N
6950480	The molecule is a 2-methylbutanoate that has S configuration. The conjugate base of (S)-2-methylbutyric acid. It is a conjugate base of a (S)-2-methylbutyric acid. It is an enantiomer of a (R)-2-methylbutanoate.	CC[C@H](C)C(=O)[O-]
17106	The molecule is a deoxypentose that is 5-deoxypentopyranose in which the hydroxy group at position 6 has been replaced by a hydrogen.	C[C@H]1[C@H]([C@H]([C@@H](C(O1)O)O)O)O
9543003	The molecule is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-(cis-3-methylglutaconyl)-cis-3-pentenoic acid. It is a potential intermediate in the biosynthesis of Keto-BHA. It has a role as a mouse metabolite. It derives from a coenzyme A.	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)/C(=C/C4=CC=CC=C4)/CC(=O)O)O
10621	The molecule is a flavanone glycoside that is 7-O-beta-D-glucopyranosyl-eriodictyol in which the hydroxy group at position 4' has been converted into the corresponding methyl ether. Found in Viscum coloratum, an evergreen hemiparasitic plant whose stems and leaves are used in traditional Chinese medicine for the treatment of rheumatism. It has a role as a plant metabolite. It is a flavanone glycoside, a beta-D-glucoside, a monomethoxyflavanone and a viscumneoside. It derives from a homoeriodictyol and a beta-D-apiose.	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O
132282070	The molecule is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#19. It derives from an oscr#19. It is a conjugate acid of an oscr#19-CoA(4-).	C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O)O)O)O)O
52922146	The molecule is a phosphatidylcholine 32:4 in which the acyl groups at positions 1 and 2 are dodecanoyl and (5Z,8Z,11Z,14Z)-eicosatetraenoyl respectively. It has a role as a human metabolite. It derives from an arachidonic acid and a dodecanoic acid.	CCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC
16737097	The molecule is an organic heterotricyclic compound that is 1H,6H-pyrano[4,3-c]isochromene-7-carbaldehyde substituted by hydroxy groups at positions 9 and 10, methoxy group at position 8, oxo group at position 1 and a propenyl group at position 3. It is isolated from the fermented mushroom Cyathus stercoreus and exhibits radical scavenging activities. It has a role as a radical scavenger and a fungal metabolite. It is a delta-lactone, an arenecarbaldehyde, an aromatic ether, a cyclic ether, an organic heterotricyclic compound, a polyketide and a polyphenol.	C/C=C/C1=CC2=C(C3=C(C(=C(C(=C3C(O2)O)C=O)OC)O)O)C(=O)O1
3587356	The molecule is a branched-chain saturated fatty acid anion that is the conjugate base of isovaleric acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a branched-chain saturated fatty acid anion and a medium-chain fatty acid anion. It is a conjugate base of an isovaleric acid.	CC(C)CC(=O)[O-]
68853159	The molecule is an organic sodium salt having 2-amino-5-[(1-methoxy-2-methylindolizin-3-yl)carbonyl]benzoate as the counterion. It has a role as an antineoplastic agent and a fibroblast growth factor receptor antagonist. It contains a 2-amino-5-[(1-methoxy-2-methylindolizin-3-yl)carbonyl]benzoate.	CC1=C(N2C=CC=CC2=C1OC)C(=O)C3=CC(=C(C=C3)N)C(=O)[O-].[Na+]
10006666	The molecule is a bile acid taurine conjugate derived from 7-oxotaurodeoxycholic acid. It is a bile acid taurine conjugate, a monocarboxylic acid amide, a 3alpha-hydroxy steroid, a 7-oxo steroid and a 12alpha-hydroxy steroid. It derives from a 7-oxotaurodeoxycholic acid. It is a conjugate acid of a 7-oxotaurodeoxycholate.	C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
439282	The molecule is a non-proteinogenic L-alpha-amino acid that is L-glutamic acid in which one of the hydrogens attached to the carbon gamma to the carboxylic acid group is substituted by a methylene group. It is a L-alpha-amino acid and a non-proteinogenic L-alpha-amino acid. It is a conjugate base of a 4-methylene-L-glutamate(1-).	C=C(C[C@@H](C(=O)O)N)C(=O)O
57339202	The molecule is an amino disaccharide consisting of an alpha-D-galactopyranose residue and a 2-acetamido-2-deoxy-beta-D-galactopyranose residue joined in sequence by a (1->3) glycosidic bond. It is an amino disaccharide and a member of acetamides. It derives from a N-acetyl-beta-D-galactosamine and an alpha-D-galactose.	CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)CO)O)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O
45380432	The molecule is a member of the class of coumarins that is 7-hydroxycoumarin which is substituted at positions 2 and 8 by methyl and butyl groups, respectively, and in which the phenolic hydrogen has been replaced by a {1-[(2E)-{2-[(E)-{1-methoxy-1-oxo-3-phenylprop-2-en-1-yl]ethylidene}methyl]phenyl}methoxy group. A fungicide used for control of leaf blotch, leaf rust and powdery mildew on wheat and other fungal diseases on cucumbers, tomatoes and grapes. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor and an antifungal agrochemical. It is a member of coumarins, an enol ether, an oxime O-ether and a methoxyacrylate strobilurin antifungal agent.	CCCCC1=C(C2=C(C=C(C=C2)OCC3=CC=CC=C3/C(=C\\OC)/C(=O)OC)OC1=O)C
23065692	The molecule is a hydrate resulting from the the formal combination of anhydrous aluminium sulfate with 12 mol eq. of water. It has a role as an astringent, a flame retardant and a mordant. It is a hydrate, an aluminium salt and a metal sulfate. It contains an aluminium sulfate (anhydrous).	O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Al+3].[Al+3]
121596227	The molecule is a 5alpha-androstane-3beta,17beta-diol disulfate anion obtained by deprotonation of both sulfo groups of 5alpha-androstane-3beta,17beta-diol disulfate. It is a conjugate base of a 5alpha-androstane-3beta,17beta-diol disulfate.	C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@H]4OS(=O)(=O)[O-])C)OS(=O)(=O)[O-]
70697875	The molecule is an epoxide that is the 8,8a-epoxy derivative of deoxymorellic acid. Isolated from Garcinia hanburyi it exhibits cytotoxic and anti-HIV activity.. It has a role as a metabolite, an anti-HIV-1 agent and an antineoplastic agent. It is an organic heterohexacyclic compound, a member of phenols, a cyclic ether, a cyclic ketone, a polycyclic cage, an epoxide and an alpha,beta-unsaturated monocarboxylic acid. It derives from a deoxymorellic acid.	CC(=CCC1=C2C(=C(C3=C1O[C@@]45[C@@H]6C(=O)[C@@H](C[C@]4(C(O6)(C)C)C/C=C(/C)\\C(=O)O)C=C5C3=O)O)C=CC(O2)(C)C)C
56655569	The molecule is a tetracyclic diterpenoid isolated from the coral Klyxum molle and has been shown to exhibit anti-inflammatory activity. It has a role as an anti-inflammatory agent and a coral metabolite. It is an acetate ester, a cyclic ether, an epoxide, a tetracyclic diterpenoid and a bridged compound.	CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]([C@H]2[C@@H]3[C@H]([C@@H]([C@@H]([C@]4([C@@H]3[C@H](O2)C[C@]1(C)O)CO4)OC(=O)C)OC(=O)C)C(C)C)(C)OC(=O)C
242486	The molecule is a methoxyflavanone that is flavanone substituted by methoxy groups at positions 5, 6, 7 and 4' and methyl group at position 8. It is a member of 4'-methoxyflavanones and a methoxyflavanone. It derives from a flavanone.	COC1=CC=C(C=C1)C2CC(=O)C3=C(C(=C(C=C3O2)OC)OC)OC
42626433	The molecule is an ADP-aldose having ADP-D-ribose 1''-phosphate as the aldehyde derivative. It derives from an ADP-D-ribose. It is a conjugate acid of an ADP-D-ribose 1''-phosphate(4-).	C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@H](O4)OP(=O)(O)O)O)O)O)O)N
9543236	The molecule is a hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxy-2-oxopentanoic acid. It has a role as a mouse metabolite. It is a 2-oxo monocarboxylic acid-CoA, a hydroxy fatty acyl-CoA and a short-chain fatty acyl-CoA. It derives from a 3-hydroxy-2-oxopentanoic acid. It is a conjugate acid of a 3-hydroxy-2-oxopentanoyl-CoA(4-).	CC(=O)CC(CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O
138453915	The molecule is an aromatic amide obtained by formal condensation of the carboxy group of 5-methyl-1,3-benzoxazole-2-carboxylic acid with the amino group of 4-chloro-2-(methylthiourea)aniline. It has a role as a non-steroidal anti-inflammatory drug, an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor, an antirheumatic drug, an analgesic and a non-narcotic analgesic. It is a member of 1,3-benzoxazoles, an aromatic amide, a member of thioureas, a member of monochlorobenzenes and a methyl ketone.	CC1=CC2=C(C=C1)OC(=N2)C3=CC(=CC=C3)NC(=S)NC4=CC=C(C=C4)Cl
131953077	The molecule is an alpha-galactosylceramide in which the nitrogen carries a hexacosanamido group and C-4 carries in addition to a hydroxy function a 7-phenyloctyl group. Essentially a phytosphingosine analogue with a truncated lipid chain terminating in a benzene ring, it has been used in investigations on the binding affinity of glycolipids to CD1d molecules. It derives from an alpha-D-galactose.	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCCCCC2=CC=CC=C2)O)O
56659293	The molecule is a fatty acid ester that is egonol-9(Z) oleate in which the methoxy groups at positions 3 and 7 are replaced by hydrogen. Isolated from the fruits of Styrax agrestis, it exhibits inhibitory activity against acetylcholinesterase. It has a role as a plant metabolite. It is a member of 1-benzofurans, a member of benzodioxoles, a fatty acid ester and an olefinic compound. It derives from an egonol-9(Z) oleate. It derives from a hydride of a 1-benzofuran.	CCCCCCCC/C=C\\CCCCCCCC(=O)OCCCC1=CC2=C(C(=C1)OC)OC(=C2)C3=CC4=C(C=C3)OCO4
53462	The molecule is a quinoline alkaloid that is quinoline substituted by a methyl group at position 4 and an amino group at position 2. It has a role as a plant metabolite. It is a quinoline alkaloid, an aromatic amine and a member of quinolines.	CN1C2=C(C3=C(C=C2)N=CC=C3)N=C1N
5280906	The molecule is a pyrrolizine alkaloid that is erucifoline in which the tertiary hydroxy group has been oxidised to the corresponding hydroxide. It has a role as a Jacobaea metabolite. It is a macrocyclic lactone, an olefinic compound, a pyrrolizine alkaloid, a tertiary alcohol and an organic heterotricyclic compound. It derives from an erucifoline.	C/C=C\\1/C[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O)C
24832659	The molecule is a diterpene alkaloid with formula C32H43NO10 that is isolated from the roots of Aconitum carmichaelii. It has a role as a plant metabolite. It is a benzoate ester, a bridged compound, a diterpene alkaloid, an organic heteropolycyclic compound, a polyether, a secondary alcohol, a tertiary alcohol, a tetrol and a tertiary amino compound. It derives from a hydride of an aconitane.	CN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)O)OC)OC)O)COC
10409977	The molecule is a beta-D-glucoside having 3,4-dihydroxybenzoyl as the anomeric substituent. It is a beta-D-glucoside, a benzoate ester and a monosaccharide derivative. It derives from a 3,4-dihydroxybenzoic acid.	C1=CC(=CC=C1COC(=O)C2=CC(=C(C=C2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
6991986	The molecule is a monocarboxylic acid anion that is the conjugate base of N-acetyl-D-methionine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a monocarboxylic acid anion and a N-acyl-D-alpha-amino acid anion. It is a conjugate base of a N-acetyl-D-methionine. It is an enantiomer of a N-acetyl-L-methionine(1-).	CC(=O)N[C@H](CCSC)C(=O)[O-]
134716637	The molecule is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of zealexin A1. The major species at pH 7.3. It is a conjugate base of a zealexin A1.	CC1(CCC=C(C1)[C@H]2CCC(=CC2)C(=O)[O-])C
10726905	The molecule is an isomer of selinene where the double bond in the octahydronaphthalene ring system is endocyclic with (2R,4aR,8aR)-configuration. It has been isolated from termites. It has a role as a plant metabolite and an animal metabolite. It is a selinene and a member of octahydronaphthalenes.	CC1=CCC[C@]2([C@H]1C[C@H](CC2)C(=C)C)C
54677972	The molecule is a benzothiazine that is the 5-methyl-1,3-thiazol-2-yl derivative of piroxicam. A cyclooxygenase-2 inhibitor, it is used in the treatment of osteoarthritis. It has a role as a cyclooxygenase 2 inhibitor, an analgesic and a non-steroidal anti-inflammatory drug. It is a benzothiazine and a member of 1,3-thiazoles. It derives from a piroxicam.	CC1=CC(=NO1)NC(=O)C2=C(C3=CC=CC=C3S(=O)(=O)N2C)O
132282134	The molecule is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#15-CoA; major species at pH 7.3. It is a conjugate base of an oscr#15-CoA.	C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)([O-])[O-])O)O)O
4679	The molecule is a member of the class of benzimidazoles that is 1-methoxy-4-methyl-1H-benzimidazole in which the hydrogen at position 2 is replaced by a (5-difluoromethyl)coumarin-3-ylsulfinyl group. An inhibitor of gastric acid secretion, it is used for the treatment of peptic ulcer disease. It has a role as an EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor, an anti-ulcer drug and a gastrointestinal drug. It is a member of benzimidazoles, a sulfoxide, a member of coumarins and an organofluorine compound. It is a conjugate acid of a pantoprazole(1-).	COC1=C(C(=NC=C1)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC(F)F)OC
49866383	The molecule is a hydroxycalciol that is calcitriol that has undergone formal oxidative coupling at positions 20 and 23 to the hydroxy group and methyl group, respectively, of methanol to afford the corresponding oxolane ring (the 20S,23R stereoisomer). It has a role as an agonist. It is a hydroxycalciol and a member of oxolanes. It derives from a calcitriol.	C[C@]12CCC/C(=C\\C=C/3\\C[C@H](C[C@@H](C3=C)O)O)/[C@@H]1CC[C@@H]2[C@@]4(C[C@H](CO4)CC(C)(C)O)C
444972	The molecule is a butenedioic acid in which the double bond has trans-configuration. It has a role as a fundamental metabolite. It is a conjugate acid of a fumarate(1-) and a fumarate.	C(=C/C(=O)O)\\C(=O)O
138756165	The molecule is a monounsaturated fatty acid anion that is the conjugate base of (9Z)-17-hydroxyoctadec-9-enoic acid 17-O-beta-D-glucoside, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion, a beta-D-glucoside and a monounsaturated fatty acid anion. It derives from a (9Z)-17-hydroxyoctadec-9-enoate. It is a conjugate base of a (9Z)-17-hydroxyoctadec-9-enoic acid 17-O-beta-D-glucoside.	CC(CCCCCC/C=C\\CCCCCCCC(=O)[O-])O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
11246488	The molecule is a hydrochloride obtained by combining PD-153035 with one molar equivalent of hydrochloric acid. It has a role as an epidermal growth factor receptor antagonist and an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It contains a PD-153035(1+).	COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=CC=C3)Br)OC.Cl
31200	The molecule is an organic thiophosphate and an organothiophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an agrochemical and an anthelminthic drug. It derives from a 4-nitro-m-cresol.	CC1=C(C=CC(=C1)OP(=S)(OC)OC)[N+](=O)[O-]
6917929	The molecule is a sesquiterpene lactone isolated from Aspergillus aculeatus. It has a role as an Aspergillus metabolite. It is a sesquiterpene lactone, a tertiary alcohol and an organic heterohexacyclic compound.	C[C@@H]1C(=O)O[C@@H]2[C@]1([C@@]34C(=O)O[C@H]5C3([C@H]2O)C6([C@@H](C5)C(C)(C)C)[C@H](C(=O)O[C@H]6O4)O)O
53477670	The molecule is a hydroxylysinate that is the conjugate base of 5-hydroxylysine, obtained by deprotonation of the carboxy group. It is a conjugate base of a 5-hydroxylysine.	C(CC(C(=O)[O-])N)C(CN)O
122391240	The molecule is a glycosyloxyflavone that is 3',5'-di-O-methyltricetin (tricin) in which the phenolic hydrogen at position 7 has been replaced by a 6-O-malonyl-beta-D-glucopyranosyl group. It has a role as a plant metabolite. It is a beta-D-glucoside, a dihydroxyflavone, a dimethoxyflavone, a glycosyloxyflavone, a malonate ester and a polyphenol. It derives from a 3',5'-di-O-methyltricetin.	COC1=CC(=CC(=C1O)OC)C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O)O
86289136	The molecule is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of dTDP-N-hydroxy-beta-L-evernosamine; major species at pH 7.3. It is a conjugate base of a dTDP-N-hydroxy-beta-L-evernosamine.	C[C@H]1[C@@H]([C@@](C[C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)(C)NO)OC
6277	The molecule is an acetate salt in which the cationic component is cobalt(2+). It has a role as a carcinogenic agent and a genotoxin. It is an acetate salt and a cobalt molecular entity.	CC(=O)[O-].CC(=O)[O-].[Co+2]
132472357	The molecule is a docosanoid anion that is the conjugate base of 7,16,17-trihydroxy-(14E,19Z)-docosa-8,10,12,14,19-pentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion, a long-chain fatty acid anion and a hydroxy polyunsaturated fatty acid anion. It is a conjugate base of a 7,16,17-trihydroxy-(14E,19Z)-docosa-8,10,12,14,19-pentaenoic acid.	CC/C=C\\CC(C(/C=C/C=CC=CC=CC(CCCCCC(=O)[O-])O)O)O
9908783	The molecule is a member of the class of benzotriazines that is 1,2,4-benzotriazine carrying 2-methyl-9H-purin-9-ylmethyl and 4-tolyl substituents at positions 3 and 7 respectively. A cardiomyocyte promoter and an inhibitor of Wnt/beta-catenin dependent transcriptional activity, it induces cardiac cell formation in murine stem cells and zebrafish embryos, expanding cardiac progenitor cells. A biphasic modulator of cardiogenesis, it can act as either a promotor or inhibitor of heart formation, depending on the stage of treatment. It has a role as a Wnt signalling inhibitor. It is a member of benzotriazines and a member of purines.	CC1=C2C(=CC=C1)N=C(N(C2=O)C3=CC=CC=C3C)CN4C=NC5=C(N=CN=C54)N
3485262	The molecule is a dithiocarbamate salt that is the zinc salt of dimethyldithiocarbamic acid. It is a dithiocarbamate salt and a zinc coordination entity. It contains a zinc(2+) and a dimethyldithiocarbamate. It derives from a dimethyldithiocarbamic acid.	CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Zn+2]
135398643	The molecule is an inosine phosphate having a triphosphate group located at the 5'-position. It has a role as a fundamental metabolite. It is an inosine phosphate and a purine ribonucleoside 5'-triphosphate. It is a conjugate acid of an ITP(4-).	C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
65732	The molecule is an organic chloride salt having 3-(4-aminoanilino)phenazin-5-ium as the counterion. Used for the selective staining of amyloid. It has a role as a fluorochrome and a histological dye. It contains a 3-(4-aminoanilino)phenazin-5-ium.	C1=CC=C(C=C1)[N+]2=C3C=C(C=CC3=NC4=C2C=C(C=C4)N)N.[Cl-]
68848	The molecule is an ergoline alkaloid, a member of ergot alkaloids and a sulfonamide. It has a role as an ergot-receptor antagonist, a dopaminergic antagonist and an antihypertensive agent.	CN1C[C@H](C[C@H]2[C@H]1CC3=CN(C4=CC=CC2=C34)C)NS(=O)(=O)N(C)C
21283465	The molecule is a monocarboxylic acid anion resulting from the removal of the proton from the carboxy group of 4-(5-methylimidazol-5-yl)acetic acid. It is a conjugate base of a 4-(5-methylimidazol-5-yl)acetic acid.	CN1C=C(N=C1)CC(=O)[O-]
53344596	The molecule is a lignan that is 1,2,3,4-tetrahydronaphthalene substituted by methyl groups at positions 2 and 3, a hydroxy group at position 7, a methoxy group at position 6 and a 3-hydroxy-4-methoxyphenyl group at position 1. It has been isolated from the bark of Machilus robusta. It has a role as a plant metabolite. It is a lignan, a member of catechols and a member of guaiacols.	C[C@H]1CC2=CC(=C(C=C2[C@@H]([C@H]1C)C3=CC(=C(C(=C3)OC)O)O)O)OC
53477637	The molecule is tetraanion of chenodeoxycholoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It has a role as a human metabolite. It is a conjugate base of a chenodeoxycholoyl-CoA.	C[C@H](CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5[C@@H](C[C@H]7[C@@]6(CC[C@H](C7)O)C)O)C
40490621	The molecule is a 17(18)-EpETE(1-) in which the epoxy group has (17R,18S)-configuration. It is a 17,18-EETeTr(1-) and an EpETE(1-). It is a conjugate base of a 17(R),18(S)-EETeTr.	CC[C@H]1[C@H](O1)C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)[O-]
25229567	The molecule is an organic chloride salt and a xanthene dye. It has a role as a fluorochrome. It contains a QSY9 succinimidyl ester(1+).	C1CN(CCC1C(=O)ON2C(=O)CCC2=O)S(=O)(=O)C3=CC=CC=C3C4=C5C=CC(=[N+]6CC7=CC=CC=C7C6)C=C5OC8=C4C=CC(=C8)N9CC1=CC=CC=C1C9.[Cl-]
11268094	The molecule is a member of the class of triazoles that is 1,2,4-triazole in which the hydrogens at positions 1 and 3 are replaced by benzoyl and pyrrolidin-1-yl groups respectively, while the hydrogen at position 5 is replaced by a 2,4-difluorobenzoyl group. It is an insecticide used for the control of sucking and chewing insects in fruit, vegetables and tea. It has a role as an insecticide. It is a member of triazoles, a member of pyrrolidines, a benzoylurea, a difluorobenzene and a benzoylurea insecticide.	C1CNCCC1NC(=O)C2=C(C=NN2)NC(=O)C3=C(C=CC=C3F)F
90657233	The molecule is a carotenoid ether that is (3E,3'E)-1,1',2,2'-tetrahydro-1,1',2,2'-tetradehydro-psi,psi-carotene-2,2'-dione in which hydroxyl hydrogens at positions 2 and 2' are substituted by methyl and hydroxy groups respectively. It is a carotenoid ether and a carotenone.	C/C(=C\\C=C\\C=C(/C)\\C=C\\C=C(/C)\\C=C\\C=C(/C)\\C=C\\C(C(C)(C)OC)(O)O)/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C(=O)C(C)(C)OC
47965	The molecule is a first-generation cephalosporin antibiotic having a 7beta-[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino side-chain. Given by mouth as its proxetil ester prodrug, it is used to treat acute otitis media, pharyngitis, and sinusitis. It has a role as an antibacterial drug. It is a cephalosporin, a semisynthetic derivative, a beta-lactam antibiotic allergen and a first-generation cephalosporin. It is a conjugate acid of a cefadroxil(1-).	CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=C(C=C3)O)N)SC1)C(=O)O
145944422	The molecule is a linear tetrasaccharide derivative consisting of two alpha-D-mannose residues, a 6-O-[(2-aminoethoxy)(hydroxy)phosphoryl-alpha-D-mannose residue and one beta-D-glucosamine residue, linked sequentially (1->2), (1->6) and (1->4), with the glucosamine residue linked glycosidically to a 6-sulfanylhexyl group. It is a tetrasaccharide derivative and a glycoside.	C(CCCS)CCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)COP(=O)(O)OCCN)O)O)O)O)O)O)O)N
1549438	The molecule is a dipeptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of D-alanyl-D-serine. Major microspecies at pH 7.3. It is a tautomer of a D-alanyl-D-serine.	C[C@H](C(=O)N[C@H](CO)C(=O)[O-])[NH3+]
70697829	The molecule is a steroid saponin that is dragenol attached to a beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl residue at position 3 via a glycosidic linkage. Isolated from the stem bark of Dracaena draco, it exhibits cytotoxic activity against the MCF7 human breast cancer cell line. It has a role as a metabolite and an antineoplastic agent. It is a beta-D-glucoside, a 17beta-hydroxy steroid, a cyclic ketone, a disaccharide derivative, an organic heterohexacyclic compound and a steroid saponin. It derives from a dragenol.	C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]([C@@H]5[C@@]4(CCC(=O)C5)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)O)C)O[C@@]1(CC[C@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O
169137	The molecule is a cyclopentadione that is cyclopent-2-ene-1,4-dione in which the hydrogens at position 3 have been replaced by an oxo group. It is a cyclic ketone and a cyclopentadione.	C1=CC=C2C(=C1)C(=O)C(=O)C(=O)C2=O
92097	The molecule is a pentacyclic triterpenoid with formula C30H50O2, originally isolated from the roots of Tripterygium hypoglaucum. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a secondary alcohol and a member of hexahydronaphthalenes. It derives from a hydride of an oleanane.	C[C@]12CCC(C[C@H]1[C@@]3(CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4(C3=CC2)C)(C)C)O)C)C)(C)C
460602	The molecule is a 1-O-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as hexadecanoyl (palmitoyl). It has a role as a human metabolite and a mouse metabolite. It is a 1-O-acyl-sn-glycero-3-phosphocholine and a lysophosphatidylcholine 16:0. It derives from a hexadecanoic acid.	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O
117	The molecule is an amino acid that is 1H-imidazole with amino and carboxylic acid group substituents at positions 1 and 4 respectively. It has a role as an EC 2.3.2.13 (protein-glutamine gamma-glutamyltransferase) inhibitor, a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is an imidazole, an aromatic amine and an amino acid. It derives from a gamma-aminobutyric acid. It is a conjugate base of a L-imidazol-4-ylacetic acid(1+). It is a conjugate acid of a L-imidazol-4-ylacetate.	C1=NC(=C(N1)C(=O)O)N
10404741	The molecule is an organic heterotetracyclic compound that is 8H-furo[3,2-c]xanthen-8-one substituted by hydroxy groups at positions 5 and 11, a 2-methylbut-3-en-2-yl group at position 6 and a 2-methylpent-3-en-1-yl group at position 12. Isolated from the woods of Garcinia subelliptica, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is an organic heterotetracyclic compound, a cyclic ketone, a polyphenol and a cyclic ether.	CC(C)(C=C)C1=CC(=C2C(=C1O)C(=O)C3=C(O2)C4=C(C=C3)C=CO4)O
11481776	The molecule is a sesquiterpenoid that is 1,2,3,3a,4,5,8,8a-octahydroazulene substituted by a hydroperoxy group at position 3, methyl groups at positions 3a and 8 and a prop-1-en-2-yl group at position 4 (the 3S,3aS,4S,8aR stereoisomer). Isolated from the marine coral Lobophytum cristatum, it exhibits cytotoxicity against human cancer cells. It has a role as a coral metabolite and an antineoplastic agent. It is a sesquiterpenoid, a carbobicyclic compound and a peroxol.	C[C@H]1CC[C@@]2([C@H]1C[C@@H](CCC2=C)C(=C)C)OO
11170991	The molecule is a ketoaldonic acid that is pentanoic acid carrying an oxo substituent at position 2 as well as two hydroxy substituents at positions 3 and 4 (the R-enantiomer). It is a dihydroxy monocarboxylic acid, a 2-oxo monocarboxylic acid, a ketoaldonic acid and a secondary alpha-hydroxy ketone. It derives from a valeric acid. It is an enantiomer of a (S)-3,4-dihydroxy-2-oxopentanoic acid.	CC(=O)C(=O)[C@H](CO)O
9109155	The molecule is an N-(1-benzylpyrrolidin-3-yl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine in which the chiral centre has R configuration. Both enantiomers act as fatty acid synthase inhibitors, although the (S)-enantiomer was found to be more than 4 times as active as the (R)-enantiomer. It has a role as an EC 2.3.1.85 (fatty acid synthase) inhibitor and a fatty acid synthesis inhibitor. It is an enantiomer of a (S)-Fasnall.	CC1=C(SC2=NC=NC(=C12)N[C@@H]3CCN(C3)CC4=CC=CC=C4)C
24900162	The molecule is a cyclic dipeptide that is brevianamide F (cyclo-L-Trp-L-Pro) substituted at positions 2 and 6 on the indole ring by prenyl and methoxy groups respectively. It is a dipeptide, a member of indoles, a pyrrolopyrazine, an aromatic ether and an indole alkaloid. It derives from a brevianamide F.	CC(=CC(=O)C1=C(C2=C(N1)C=C(C=C2)OC)C[C@H]3C(=O)N4CCC[C@H]4C(=O)N3)C
86311107	The molecule is a tetrahydroxyflavanone carrying the hydroxy groups at positions 2, 4', 5 and 7, in a trans-configuration. It is a tetrahydroxyflavanone and a member of 2-hydroxyflavanones. It derives from a (2S)-flavanone.	C1C(=O)C2=C(C=C(C=C2O[C@]1(C3=CC=C(C=C3)O)O)O)O
91768	The molecule is an organochlorine insecticide, an organochlorine acaricide, an organofluorine insecticide, an organofluorine acaricide and a member of monochlorobenzenes. It has a role as a pyrethroid ester insecticide and a pyrethroid ester acaricide.	CC(C)[C@H](C(=O)OC(C#N)C1=CC(=CC=C1)OC2=CC=CC=C2)NC3=C(C=C(C=C3)C(F)(F)F)Cl
439524	The molecule is the D-enantiomer of leucine. It has a role as a bacterial metabolite and a Saccharomyces cerevisiae metabolite. It is a leucine and a D-alpha-amino acid. It is a conjugate base of a D-leucinium. It is a conjugate acid of a D-leucinate. It is an enantiomer of a L-leucine. It is a tautomer of a D-leucine zwitterion.	CC(C)C[C@H](C(=O)O)N
45480539	The molecule is an octasaccharide derivative in which eight (2-aminopropoxy)propyl groups are linked alpha(2->2) in a linear sequence. A common crystallisation reagent. It is an octasaccharide derivative and a primary amino compound.	C[C@@H](COC[C@@H](C)OC[C@@H](C)OC[C@H](C)OC[C@H](C)OC[C@@H](C)OC[C@@H](C)OC[C@@H](C)OC[C@H](C)OCCOC)N
168356	The molecule is a dicarboxylic acid monoamide resulting from the formal condensation of one of the carboxylic acid groups of glutaric acid with ammonia. It is a dicarboxylic acid monoamide and a primary carboxamide. It derives from a glutaric acid. It is a conjugate acid of a glutaramate.	C(CC(=O)N)CC(=O)O
119219	The molecule is a dialdehyde that is phenylacetaldehyde in which the hydrogens at positions 3 and 4 of the phenyl group are replaced by hydroxy groups. It has a role as a metabolite. It is a member of catechols and a dialdehyde.	C1=CC(=C(C=C1CC=O)O)O
10313378	The molecule is a thiosugar that is beta-D-xylose in which the hydroxy group at position 2 is replaced by a methylthio group. It is a thiol, a monosaccharide derivative and a thiosugar. It derives from a beta-D-xylose.	CSC[C@@H]1[C@H]([C@H](C(O1)O)O)O
5215	The molecule is a pyrimidine having a 4-aminobenzenesulfonamido group at the 2-position. It has a role as an antibacterial drug and a drug allergen. It is a sulfonamide and a member of pyrimidines.	C1=CN=C(N=C1)NS(=O)(=O)C2=CC=C(C=C2)N
16091519	The molecule is a beta-D-glucoside with 2-(3,4-dihydroxyphenyl)ethoxy residue at the anomeric position and a [(3,4-dihydroxyphenyl)acetyl]oxy residue at position 4. Isolated from Ternstroemia japonica, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a beta-D-glucoside, a carboxylic ester, a member of catechols, a monosaccharide derivative and a phenylethanoid.	C1=CC(=C(C=C1CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OC(=O)CC3=CC(=C(C=C3)O)O)O)O
9998041	The molecule is a monovalent inorganic anion that consists of manganic acid where one of the two OH groups has been deprotonated. It is a manganese oxoanion and a monovalent inorganic anion. It is a conjugate base of a manganic acid. It is a conjugate acid of a manganate.	O[Mn](=O)(=O)[O-]
135514797	The molecule is a pyridine alkaloid that is 2,2'-bipyridine substituted by a methoxy group at position 4 and a (E)-(hydroxyimino)methyl group at position 6. Isolated from the marine-derived actinomycete Actinoalloteichus cyanogriseus, it exhibits antineoplastic activity. It has a role as an antineoplastic agent, a bacterial metabolite and a marine metabolite. It is an aldoxime, an aromatic ether, a member of bipyridines and a pyridine alkaloid. It derives from a hydride of a 2,2'-bipyridine.	COC1=CC(=NC(=C1)C2=CC=CC=N2)/C=N/O
102571769	The molecule is a HPETE anion obtained by deprotonation of the carboxy group of 15-HPETE; major species at pH 7.3. It is a conjugate base of a 15-HPETE.	CCCCCC(/C=C/C=C\\C/C=C\\C/C=C\\CCCC(=O)[O-])OO
74563	The molecule is a 2-oxo monocarboxylic acid that is the 2-oxo derivative of valeric acid. It derives from a valeric acid. It is a conjugate acid of a 2-oxopentanoate.	CCCC(=O)C(=O)O
15047965	The molecule is a methyl-branched fatty acid that is tricosanoic acid substituted by a methyl group at position 20. It has a role as a mammalian metabolite. It is a branched-chain saturated fatty acid, a long-chain fatty acid and a methyl-branched fatty acid. It derives from a tricosanoic acid.	CCC(C)CCCCCCCCCCCCCCCCCCCCC(=O)O
122391323	The molecule is an S-substituted glutathione zwitterion obtained by transfer of a proton from the carboxy to the amino group of 1,2-didehydro-S-chloromethylglutathione; major species at pH 7.3. It is a tautomer of a 1,2-didehydro-S-chloromethylglutathione.	C(CC(=O)N[C@@H](CSCCl)C(=O)NCC(=O)[O-])[C@@H](C(=O)[O-])[NH3+]
21597700	The molecule is a polyunsaturated fatty acid that is heptadecene which has been dehydrogenated to introduce trans- double bonds at the 6-7, 9-10, 12-13, and 15-16 positions. It has a role as a metabolite. It is a polyunsaturated fatty acid, a long-chain fatty acid and an alkapentaene.	CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC=C
36573	The molecule is a 1,3-thiazine that is 1,3-thiazinan-4-one S,S-dioxide substituted by a methyl group at position 5. It has a role as an environmental contaminant, a xenobiotic and a herbicide. It is a 1,3-thiazine and a sulfone.	CC1=CC(=O)NS(=O)(=O)O1
132472336	The molecule is a polyunsaturated fatty acid anion that is the conjugate base of (7S,17S)-resolvin D1, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy fatty acid anion, a polyunsaturated fatty acid anion, a long-chain fatty acid anion and a docosanoid anion. It is a conjugate base of a (7S,17S)-resolvin D1.	CC/C=C\\C[C@@H](/C=C/C=C\\C/C=C\\C=C\\[C@H](/C=C\\CCCC(=O)[O-])O)O
151927	The molecule is a quaternary ammonium ion that is the 3-phospho derivative of betaine. It is a quaternary ammonium ion and a member of phosphonic acids. It derives from a betaine.	C[N+](C)(C)CCP(=O)(O)O
4643312	The molecule is a trionate that is the conjugate base of glyceric acid. It has a role as a human metabolite and a fundamental metabolite. It derives from a propionate. It is a conjugate base of a glyceric acid.	C(C(C(=O)[O-])O)O
25240371	The molecule is a triacyl-sn-glycerol in which the acyl groups at positions 1 and 3 are specified as oleoyl while that at position 2 is specified as linoleoyl. It has a role as a human blood serum metabolite. It is a triacyl-sn-glycerol and a linoleoyl containing 1,2,3-triacyl-sn-glycerol.	CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)OC(=O)CCCCCCC/C=C\\CCCCCCCC
440961	The molecule is a UDP-N-acetyl-D-mannosaminouronic acid in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate acid of an UDP-N-acetyl-alpha-D-mannosaminouronate(3-).	CC(=O)N[C@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)C(=O)O)O)O
452110	The molecule is a phosphatidylcholine 30:0 in which both phosphatidyl acyl groups are specified as palmitoyl (hexadecanoyl). It has a role as a mouse metabolite. It is a phosphatidylcholine 30:0 and a 1,2-diacyl-sn-glycero-3-phosphocholine. It derives from a hexadecanoic acid.	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC
58177710	The molecule is a 1-acyl-sn-glycero-3-phosphoethanolamine zwitterion obtained by transfer of a proton from the phosphate to the amino group of 1-hexadecanoyl-sn-glycero-3-phosphoethanolamine. It is a lysophosphatidylethanolamine zwitterion 16:0 and a 1-acyl-sn-glycero-3-phosphoethanolamine zwitterion. It is a tautomer of a 1-hexadecanoyl-sn-glycero-3-phosphoethanolamine.	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])O
195103	The molecule is an amino disaccharide consisting of N-acetylneuraminic acid and 2-(acetylamino)-2-deoxy-alpha-D-galactopyranose residues joined in sequence by a (2->6) glycosidic bond. It is a member of neuraminic acids, an amino disaccharide, a member of acetamides and a monocarboxylic acid.	CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)OC[C@@H](C(=O)O)N)NC(=O)C)O)O)O
86291590	The molecule is an organic sodium salt that is the monosodium salt of dasabuvir. Used (as its hydrate) in combination with ombitasvir, paritaprevir and ritonavir (under the trade name Viekira Pak) for treatment of chronic hepatitis C virus genotype 1 infection as well as cirrhosis of the liver. It has a role as an antiviral drug and a nonnucleoside hepatitis C virus polymerase inhibitor. It contains a dasabuvir(1-).	CC(C)(C)C1=CC(=CC(=C1OC)C2=CC3=C(C=C2)C=C(C=C3)[N-]S(=O)(=O)C)N4C=CC(=O)NC4=O.[Na+]
5311051	The molecule is a C21-steroid, an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid, a 20-oxo steroid, a fluorinated steroid, a 3-oxo-Delta(1),Delta(4)-steroid and a chlorinated steroid. It has a role as an anti-inflammatory drug and an anti-allergic agent. It derives from a Delta(1)-progesterone.	C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CCl)O)C)O)F)C
53359463	The molecule is a glycosylglycerol derivative that is pinoresinol substituted by a alpha-L-arabinofuranosyl-(1->2)-beta-D-glucosyl moiety at position 3. It has been isolated from the roots of Scorzonera judaica. It has a role as a plant metabolite. It is a glycosylglycerol derivative, a lignan and a member of guaiacols. It derives from a pinoresinol.	COC1=C(C=CC(=C1)[C@@H]2[C@H]3CO[C@H]([C@H]3[C@H](O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=CC(=C(C=C5)O)OC)O
2266	The molecule is an alpha,omega-dicarboxylic acid that is nonane with two carboxylic acid groups at positions C-1 and C-9. It has a role as a metabolite. It is a conjugate acid of a nonanedioate(2-) and an azelaate.	C(CCCC(=O)O)CCCC(=O)O
53481753	The molecule is a phosphatidylcholine O-44:3 in which the alkyl and acyl groups specified at positions 1 and 2 are docosyl and (8Z,11Z,14Z)-icosatrienoyl respectively. It is a phosphatidylcholine O-44:3 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from an all-cis-icosa-8,11,14-trienoic acid.	CCCCCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC
24820759	The molecule is a purine ribonucleoside 5'-triphosphate that is ATP in which the hydrogen at position 3 of each of the triphosphate groups has been replaced by a nitro group. It is a purine ribonucleoside 5'-triphosphate and a C-nitro compound. It derives from an ATP. It is a conjugate acid of a TNP-ATP(4-).	C1=C(C=C(C2(C1[N+](=O)[O-])O[C@@H]3[C@H](O[C@H]([C@@H]3O2)N4C=NC5=C(N=CN=C54)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[N+](=O)[O-])[N+](=O)[O-]
65070	The molecule is a deoxyuridine phosphate and a pyrimidine 2'-deoxyribonucleoside 5'-triphosphate. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a dUTP(3-).	C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
9547164	The molecule is a 1,2-diacyl-sn-glycerol 3-phosphate in which the acyl substituents at positions 1 and 2 are specified as tetradecanoyl and oleoyl respectively. It is a 1,2-diacyl-sn-glycerol 3-phosphate and a tetradecanoate ester. It derives from an oleic acid. It is a conjugate acid of a 1-myristoyl-2-oleoyl-sn-glycero-3-phosphate(2-).	CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC/C=C\\CCCCCCCC
91474	The molecule is an ergostanoid that is ergosta-8,24(28)-diene substituted by a beta-hydroxy group at position 3 and an oxo group at position 7. It has been isolated from the mycelia of Cordyceps sinensis. It has a role as a fungal metabolite. It is an ergostanoid, a 7-oxo steroid and a 3beta-hydroxy steroid.	C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C=C4[C@@]3(CC[C@@H](C4)O)C)C
18954	The molecule is a citrate salt in which three of the four carboxy groups are deprotonated and associated with ammonium ions as counter-cations. It has a role as a buffer. It is a citrate salt and an ammonium salt.	C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[NH4+].[NH4+].[NH4+]
71339995	The molecule is an omega-hydroxy fatty acid that is tritriacontanoic acid (C33) acid) substituted by a hydroxy group at position 33.	C(CCCCCCCCCCCCCCCO)CCCCCCCCCCCCCCC(=O)O
78093979	The molecule is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (13R)-13-hydroxymyristic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (13R)-13-hydroxymyristic acid. It is a conjugate acid of an ascr#20(1-).	CC1C(CC(C(O1)OC(C)CCCCCCCCC(=O)O)O)O
11435803	The molecule is an alpha,beta-unsaturated monocarboxylic acid that is cis-2-tetradecenoic acid in which one of the hydrogens at position 13 has been replaced by a methyl group. It is an alpha,beta-unsaturated monocarboxylic acid and a monoterpenoid. It derives from a cis-2-tetradecenoic acid. It is a conjugate acid of a (13S)-13-methyl-2-tetradecenoate.	CC(C)CCCCCCC/C=C/C(=O)O
122164864	The molecule is a 2-(omega-methylthio)alkylmaleic acid in which the 2-alkyl group is specified as 2-(methylthio)ethyl. It is a conjugate acid of a 2-(2-methylthio)ethylmaleate(2-).	CSCC/C(=C/C(=O)O)/C(=O)O
91856437	The molecule is a glycosylgalactose consisting of alpha-D-galactopyranose having an alpha-abequopyranosyl residue attached at the 3-position. It has a role as an epitope.	C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](OC2O)CO)O)O)O)O)O)O
32014	The molecule is a nucleoside 3',5'-cyclic phosphate that is 7-bromo-3',5'-cyclic AMP in which the hydroxy group at position 8 on the purine fragment has been replaced by a bromo group. It has a role as a protein kinase agonist. It is a nucleoside 3',5'-cyclic phosphate, an organobromine compound and a member of purines. It derives from a 3',5'-cyclic AMP.	C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C4=NC=NC(=C4N=C3Br)N)O)OP(=O)(O1)O
21114947	The molecule is an organophosphate oxoanion that is the dianion of D-fructose 6-phosphate arising from deprotonation of both phosphate OH groups; major species at pH 7.3. It has a role as a fundamental metabolite. It is a conjugate base of a D-fructose 6-phosphate.	C([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)OP(=O)([O-])[O-]
9338	The molecule is a dihydroxybenzoic acid in which the two hydroxy substituents are located at positions 2 and 6. It has a role as a Penicillium metabolite and a plant metabolite. It is a conjugate acid of a 2,6-dihydroxybenzoate.	C1=CC(=C(C(=C1)O)C(=O)O)O
7310978	The molecule is dicarboxylate anion of 2-carboxylato-cis,cis-muconic acid; major species at pH 7.3. It is a conjugate base of a 2-carboxy-cis,cis-muconic acid.	C(=C\\C(=O)[O-])\\C=C/C(=O)[O-]
10198228	The molecule is a boronic acid derivative that is L-proline substituted at the 4-position on the piperidine ring with a borono group. It is a member of boronic acids, a L-proline derivative and a non-proteinogenic L-alpha-amino acid.	B([C@@H]1CCCN1C(=O)[C@@H]2CCCN2)(O)O
70697892	The molecule is a triterpenoid saponin that consists of beta-bassic acid as the aglycone moiety. Isolated from the bark of Madhuca indica, it exhibits radical scavenging activity. It has a role as a radical scavenger and a plant metabolite. It is a pentacyclic triterpenoid, a carboxylic ester and a triterpenoid saponin. It derives from a beta-bassic acid.	C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)O[C@H]2[C@@H](CO[C@H]([C@@H]2O[C@H]3[C@@H]([C@@](CO3)(C)CO)O)O[C@@H]4[C@@H]([C@H]([C@@H](O[C@H]4O[C@@H]5[C@H]([C@H](CO[C@H]5OC(=O)[C@@]67CC[C@@]8(C(=CC[C@H]9[C@]8(C[C@H]([C@@H]1[C@@]9(C[C@@H]([C@@H]([C@@]1(C)CO)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]1[C@@H]([C@](CO1)(CO)O)O)O)C)O)C)[C@@H]6CC(CC7)(C)C)C)O)O)C)O)O)O)O)O)O
86290020	The molecule is a monosaccharide derivative that is 1,2-diacyl-3-beta-D-galactosyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as oleoyl and (7Z,10Z)-hexadecadienoyl respectively. It has a role as a plant metabolite and an apoptosis inducer. It is a beta-D-galactopyranosyl diglyceride and a monosaccharide derivative. It derives from an oleic acid and a (7Z,10Z)-hexadecadienoic acid.	CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC(=O)CCCCC/C=C\\C/C=C\\CCCCC
56951724	The molecule is an organophosphate oxoanion that is a trianion arising from deprotonation of the phosphate and diphosphate OH groups of beta-D-Man-(1->4)-beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol; major species at pH 7.3. It is a conjugate base of a beta-D-Man-(1->4)-beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol.	CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)([O-])OP(=O)([O-])O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)[O-])O[C@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C
9909190	The molecule is a stilbenoid that is 1,2-dihydronaphthalene which is substituted at positions 1, 1, 4, and 6 by methyl, methyl, phenyl, and 2-(p-carboxyphenyl)-2-cyanovinyl groups, respectively. It is a synthetic retinoid that acts as a selective agonist for the retinoic acid receptors (RAR). It has a role as a retinoic acid receptor agonist, an antineoplastic agent and a teratogenic agent. It is a member of benzoic acids, a retinoid, a stilbenoid, a terminal acetylenic compound and a member of dihydronaphthalenes.	CC1(CC=C(C2=C1C=CC(=C2)/C=C/C3=CC=C(C=C3)C(=O)O)C#CC4=CC=CC=C4)C
10343437	The molecule is a scalarane sesterterpenoid isolated from the sponge, Hyattella species. It has a role as a metabolite. It is a gamma-lactone, an acetate ester and a scalarane sesterterpenoid.	CC(=O)O[C@@H]1C[C@@H]2[C@]3(CCCC([C@@H]3CC[C@]2([C@H]4[C@]1([C@H]5[C@@H](OC(=O)C5=CC4)O)C)C)(C)C)C
91972197	The molecule is a lipid A oxoanion obtained via deprotonation of the carboxy and phosphate OH groups of galactosyl-(glucosyl)4-(heptosyl)3-(KDO)2-lipid A-bisphosphate. It is a conjugate base of a galactosyl-(glucosyl)4-(heptosyl)3-(KDO)2-lipid A-bisphosphate.	CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)([O-])[O-])CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)[C@H](CO)O)OP(=O)([O-])[O-])O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)[C@H](CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)[C@H](CO)O)O)O)O)O)OP(=O)([O-])[O-])O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O)O[C@@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO)O)O)O)O)O)O)O)O)O)O)O[C@@]1(C[C@H]([C@H]([C@H](O1)[C@@H](CO)O)O)O)C(=O)[O-])C(=O)[O-])OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])[O-])NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC
70679030	The molecule is a trisaccharide derivative that consists of D-glucose having an alpha-L-fucosyl residue attached at position 3 and a 3-sulfated beta-D-galactosyl residue attached at position 4. It has a role as an epitope. It is an oligosaccharide sulfate and a trisaccharide derivative.	C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](OC([C@@H]2O)O)COS(=O)(=O)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O
5462148	The molecule is an organic phosphonate, a enone, a member of ureas and a methyl sulfide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a carbamate insecticide, an agrochemical, an environmental contaminant, a xenobiotic and an insecticide.	CSCCC(=O)/C(=C/OP(=O)(O)O)/O
10648	The molecule is a hydrochloride obtained by combining tetryzoline with one molar equivalent of hydrochloric acid. It is used as a drug for the temporary relief of discomfort and redness of eyes due to minor eye irritations. It has a role as an ophthalmology drug, a sympathomimetic agent and a vasoconstrictor agent. It contains a tetryzoline(1+).	C1CC(C2=CC=CC=C2C1)C3=NCCN3.Cl
101597	The molecule is the hydrochloride salt of biperiden. It has a role as an antiemetic. It contains a biperiden.	C1CCN(CC1)CCC(C2CCCC2)(C3=CC=CC=C3)O.Cl
129626727	The molecule is a hydroxy fatty-acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxyoctanoic acid. It is a hydroxy fatty acyl-CoA and a medium-chain fatty acyl-CoA. It derives from a 2-hydroxyoctanoic acid. It is a conjugate acid of a 2-hydroxyoctanoyl-CoA(4-).	CCCCCCC(C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O
3168	The molecule is a member of the class of bipiperidines that is 1,4'-bipiperidine which is substituted at the 1' position by a 4-(p-fluorophenyl)-4-oxobutyl group and at the 4' position by a 3-oxo-1,3-dihydro-2H-indol-2-yl group. A second generation antipsychotic, its properties are generally similar to those of clozapine. It has a role as a serotonergic antagonist, a dopaminergic antagonist and a second generation antipsychotic. It is a member of bipiperidines, an organofluorine compound, an aromatic ketone, a member of indolones and a tertiary amino compound.	C1CN(CC=C1N2C3=CC=CC=C3NC2=O)CCCC(=O)C4=CC=C(C=C4)F
24865464	The molecule is a 3-[beta-D-glucopyranosyl-(1->6)-beta-D-galactopyranosyl]-1,2-diacyl-sn-glycerol in which the acyl groups at O-1 and O-2 are both palmitoyl. A synthetic acyl homologue of the beta-glycolipid antigens (beta-GGLs) of Mycoplasma pneumoniae.	CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)OC(=O)CCCCCCCCCCCCCCC
160883	The molecule is a quaternary ammonium ion that is the O-butyl derivative of scopolamine. It has a role as a muscarinic antagonist and an antispasmodic drug. It derives from a scopolamine.	CCCC[N+]1([C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@H](CO)C4=CC=CC=C4)C
73981	The molecule is a magnesium hydroxide consisting of magnesium dihydroxide with water as the counterion. It has a role as a catalyst. It is a magnesium hydroxide and a hydrate.	[OH-].[OH-].[Mg+2]
90659193	The molecule is an N,N-dihydroxy-L-polyhomomethioninate that is the conjugate base of N,N-dihydroxy-L-tetrahomomethionine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a N,N-dihydroxy-L-polyhomomethioninate and a N,N-dihydroxytetrahomomethioninate. It is a conjugate base of a N,N-dihydroxy-L-tetrahomomethionine.	CSCCCCCC[C@@H](C(=O)[O-])N(O)O
46173730	The molecule is a polyprenyl glycosyl phosphate having eleven prenyl units and alpha-D-galactosyl as the glycosyl component. It is a conjugate acid of an alpha-D-galactosyl ditrans,polycis-undecaprenyl diphosphate(2-).	CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)(O)OP(=O)(O)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C
51402819	The molecule is a quercetin O-glycoside that is quercetin attached to a beta-L-fucopyranosyl moiety at position 3 via a glycosidic linkage. It has a role as a metabolite. It is a beta-L-fucoside, a monosaccharide derivative, a tetrahydroxyflavone and a quercetin O-glycoside. It derives from a beta-L-fucose.	C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O
76965883	The molecule is a hydrate that is the monohydrate form of (R)-tosufloxacin tosylate. It contains a (R)-tosufloxacin tosylate. It is an enantiomer of a (S)-tosufloxacin tosylate hydrate.	CC1=CC=C(C=C1)S(=O)(=O)O.C1CN(C[C@@H]1N)C2=C(C=C3C(=O)C(=CN(C3=N2)C4=C(C=C(C=C4)F)F)C(=O)O)F
21594148	The molecule is a pentacyclic triterpenoid that is olean-12-ene substituted by hydroxy groups at positions 3, 16 and 28 and a carboxy group at position 23 (the 3beta,16alpha stereoisomer). Isolated from the roots of Paeonia lactiflora, it exhibits antineoplastic activity. It has a role as an antineoplastic agent and a plant metabolite. It is a pentacyclic triterpenoid, a hydroxy monocarboxylic acid and a sapogenin. It derives from a hydride of an oleanane.	C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4[C@@H](C(CC5)(C)C)O)C(=O)O)C)C)(C)CO)O
5281645	The molecule is a C-glycosyl compound that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3 and 5 and a beta-D-glucopyranosyl residue at position 1 via a C-glycosyl linkage. It has a role as a plant metabolite. It is a member of xanthones, a polyphenol, a C-glycosyl compound and a monosaccharide derivative.	C1=CC2=C(C=C1O)C(=O)C3=C(O2)C(=C(C=C3O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
16617	The molecule is a hexanoate ester resulting from the formal condensation of hexanoic acid (caproic acid) with 2-methylbutan-1-ol. It has a role as a metabolite. It derives from a 2-methylbutan-1-ol.	CCCCCC(=O)OCCC(C)C
49852308	The molecule is a 2'-deoxyribonucleoside triphosphate oxoanion that is a trianion of 2'-deoxyuridine-5'-triphosphate, arising from deprotonation of three of the four triphosphate OH groups. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a dUTP. It is a conjugate acid of a dUTP(4-).	C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)([O-])OP(=O)([O-])OP(=O)(O)[O-])O
91666421	The molecule is an N-acylphosphatidylethanolamine in which the N-acyl group is specified as arachidonoyl while the phosphatidyl acyl groups are both specified as oleoyl. It derives from an oleic acid and an arachidonic acid. It is a conjugate acid of a N-arachidonoyl-1,2-dioleoyl-sn-glycero-3-phosphoethanolamine(1-).	CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)OC(=O)CCCCCCC/C=C\\CCCCCCCC
1730593	The molecule is a thiazolidinone that is 5-(2-methoxyphenyl)-1,3-thiazolidin-4-one in which the nitrogen is substituted by a 3-[(dimethylamino)propyl]-2-oxopropyl group. A hypoglycemic agent used for the treatment of type 2 diabetes mellitus. It has a role as a hypoglycemic agent and an EC 1.1.1.21 (aldehyde reductase) inhibitor. It is a member of thiazolidines, a sulfone, an aromatic ether, a tertiary amino compound, an olefinic compound and an enone.	CN(C)CN1C(=O)/C(=C\\C2=CC=C(C=C2)OC)/SC1=O
91856787	The molecule is a galactotriose consisting of two alpha-D-galactopyranose residues and a beta-D-galactopyranose residue joined in sequence by (1->6) glycosidic bonds. It derives from an alpha-D-Galp-(1->6)-beta-D-Galp.	C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)OC[C@@H]3[C@H]([C@@H]([C@H]([C@H](O3)O)O)O)O)O)O)O)O)O)O)O
62999	The molecule is the monohydrochloride salt of ciprofloxacin. It has a role as an antiinfective agent, an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor, a topoisomerase IV inhibitor and an antibacterial drug. It contains a ciprofloxacin hydrochloride (anhydrous).	C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCNCC4)F)C(=O)O.Cl
93486	The molecule is a carbamothioate ester that is the methyl(3-tert-butylphenyl)carbamothioate ester of 4-methoxybenzonitrile. A fungicide used to control powdery mildew, scab and other diseases on a range of crops. It has a role as a sterol biosynthesis inhibitor and an antifungal agrochemical. It is a carbamothioate ester, a nitrile and an aromatic ether.	CC(C)(C)C1=CC(=CC=C1)OC(=S)N(C)C2=NC(=CC=C2)OC
53262337	The molecule is a chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing cyclopropyl and methoxy functions attached at position 3.	CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCCCC[C@H]1C[C@H]1CCCCCCCCCCCCCCCC[C@H]([C@H](C)CCCCCCCCCCCCCCCCCC)OC)O)C(=O)O
70697754	The molecule is a pentacyclic triterpenoid that is the 11alpha-hydroxy derivative of asiatic acid. Isolated from the methanolic extract of the leaves of Symplocos lancifolia, it exhibits antibacterial activity. It has a role as a metabolite and an antibacterial agent. It is a hydroxy monocarboxylic acid and a pentacyclic triterpenoid. It derives from an asiatic acid. It derives from a hydride of an ursane.	C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@]5([C@@]4(C[C@H]([C@@H](C5(C)C)O)O)C)O)C)[C@@H]2[C@H]1C)C)C(=O)O
11953795	The molecule is a dicarboxylic acid monoamide obtained by formal condensation of one of the carboxy groups of adipamic acid with the amino group of 4-amino-5-mercaptohexanoic acid. It has a role as a metabolite. It is a dicarboxylic acid monoamide, a thioether and a primary amino compound. It derives from an adipamic acid and a 4-amino-5-mercaptohexanoic acid.	C(CCC(=O)N)CC(CCSC(=O)CCC(=O)O)S
146672896	The molecule is a peptide anion that is the conjugate base of N-acetylmuramoyl-L-alanine, arising from deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a N-acetylmuramoyl-L-alanine.	C[C@@H](C(=O)N[C@H](CCC(=O)[O-])C(=O)N)NC(=O)[C@@H](C)O[C@H]1[C@@H]([C@H](OC([C@@H]1NC(=O)C)O)CO)O
56926207	The molecule is a steroid saponin that is the aglycone of physalisin A. It has been isolated from the aerial parts of Physalis longifolia. It has a role as a plant metabolite. It is a beta-D-glucoside, a 1-hydroxy steroid, a 3beta-hydroxy steroid, a delta-lactone, a monosaccharide derivative, a steroid saponin, a 6alpha-hydroxy steroid and a 20-hydroxy steroid.	CC1=C(C[C@@H](OC1=O)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H](C5=C4C(=CC=C5)O)O)C)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
65977	The molecule is a dicarboxylic acid diamide obtained by formal condensation of one molecule of N-acetyl-L-ornithine and another of N-acetyl-L-glutamine. It has a role as a metabolite. It is a dicarboxylic acid diamide and a N-acetyl-L-amino acid. It derives from a N-acetyl-L-glutamine and a N-acetyl-L-ornithine. It is a conjugate acid of a bisorcate.	CC(=O)NCCC[C@@H](C(=O)O)NC(=O)C
552086	The molecule is a haloalkane that is 2,2-dihydro-1,3-dioxolane substituted at positions 2 and 4 by 1,1,1-trichloro-2-bromopentyl and methyl groups respectively. It is a haloalkane, a dioxolane, a cyclic acetal and an organobromine compound.	CC(C)(CC(CC(Cl)(Cl)Cl)Br)C1OCCO1
132472338	The molecule is a docosanoid anion that is the conjugate base of (8E,10Z,13Z,16Z,19Z)-7-hydroxydocosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion, a hydroxy polyunsaturated fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of an (8E,10Z,13Z,16Z,19Z)-7-hydroxydocosapentaenoic acid.	CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C=C\\C(CCCCCC(=O)[O-])O
53262360	The molecule is a carbohydrate acid which is the 2-O-(alpha-D-glucopyranosyl) derivative of 3-O-phospho-D-glyceric acid. It has a role as an Escherichia coli metabolite. It is a monocarboxylic acid, a carbohydrate acid derivative and an O-phosphoamino acid. It derives from a D-glyceric acid. It is a conjugate acid of a 2-O-(alpha-D-glucopyranosyl)-3-O-phosphonato-D-glycerate(3-).	C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H](COP(=O)(O)O)C(=O)O)O)O)O)O
54684684	The molecule is a quinolinemonocarboxylate that is the conjugate base of xanthurenic acid. It has a role as an animal metabolite. It is a conjugate base of a xanthurenic acid.	C1=CC2=C(C(=C1)[O-])NC(=CC2=O)C(=O)O
5281603	The molecule is a tetrahydroxyflavone that is flavone substituted by hydroxy groups at positions 3, 7, 3' and 4' and methoxy groups at positions 5 and 6 respectively. It is a tetrahydroxyflavone, a dimethoxyflavone and a member of 3'-hydroxyflavones. It derives from a flavone.	COC1=C(C2=C(C=C1O)OC(=C(C2=O)OC)C3=CC(=C(C=C3)O)O)O
135515530	The molecule is a benzamide obtained by formal condensation of the carboxy group of 2-{4-[2,2,3-trifluoro-1-(cyclopropylmethyl)phenoxy]-2-oxoethyl}-2-fluorobenzoic acid with the amino group of benzylamine. Used for the control of ticks in cattle. It has a role as a mite growth regulator and an acaricide. It is a member of benzamides, an organofluorine compound, an aromatic ether, a member of cyclopropanes and a secondary carboxamide. It derives from a benzylamine.	C1CC1CO/N=C(/C2=C(C=CC(=C2F)F)C(F)(F)F)\\NC(=O)CC3=CC=CC=C3
22298950	The molecule is a 2-hydroxymyristate that is the conjugate base of (2S)-2-hydroxytetradecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (2S)-2-hydroxytetradecanoic acid. It is an enantiomer of a (2R)-2-hydroxytetradecanoate.	CCCCCCCCCCCC[C@@H](C(=O)[O-])O
91849816	The molecule is a branched amino oligosaccharide that is a tetradecasaccharide derivative comprising a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues all linked in sequence (1->4), to the reducing-end N-acetyl-beta-D-glucosamine residue of which is linked (1->6) an alpha-L-fucosyl residue, while to the beta-D-mannose residue are linked two N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-[N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-alpha-D-mannosyl branched heptasaccharide units [linked (1->3) and (1->6)]. It is a glucosamine oligosaccharide and an amino oligosaccharide.	C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)NC(=O)C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O[C@@]8(C[C@@H]([C@H]([C@@H](O8)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)NC(=O)C)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@@]1(C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)NC(=O)C)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)OS(=O)(=O)O)O)O)NC(=O)C)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@@]1(C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O)O
7654	The molecule is the acetate ester of benzyl alcohol. It has a role as a metabolite. It is an acetate ester and a benzyl ester.	CC(=O)OCCC1=CC=CC=C1
70697777	The molecule is a diterpene triepoxide isolated from the root bark of Hippocratea excelsa and has been shown to exhibit antimalarial and antimycobacterial activity. It has a role as a metabolite, an antimalarial and an antimycobacterial drug. It is a diterpene triepoxide, a carbotricyclic compound, a cyclic acetal, a member of phenols, an enoate ester and a primary alcohol.	CCCCCCC/C=C/C12O[C@@H]3C4C5C(O5)(C(C6(CC(=CC6C4(O1)C(C([C@@]3(O2)C(=C)C)OC(=O)/C=C/C7=CC=CC=C7)C)C)O)O)CO
6441048	The molecule is a lignan that is 1,2-dihydronaphthalene substituted by a 2-methyl-1-(2,6-dimethoxyphenyl)ethyl group at position 1, a methyl group at position 2 and a prop-1-en-2-yl group at position 7. It has been isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a member of methoxybenzenes, a lignan and a member of 1,2-dihydronaphthalenes.	C/C=C/C1=CC2=C(C(=C1)OC)O[C@H]([C@@H]2C)C3=CC(=C(C=C3)OC)OC
73416432	The molecule is the monohydrate form of dextrobupivacaine hydrochloride. It contains a dextrobupivacaine hydrochloride (anhydrous). It is an enantiomer of a levobupivacaine hydrochloride hydrate.	CCCCN1CCCC[C@@H]1C(=O)NC2=C(C=CC=C2C)C.O.Cl
54751688	The molecule is a purine ribonucleoside 5'-monophosphate that is AMP in which one of the hydroxy groups of the phosphate has been condensed with carbamic acid. It has a role as a metabolite. It is a purine ribonucleoside 5'-monophosphate and a member of ureas. It derives from an adenosine 5'-monophosphate. It is a conjugate acid of a carbamoyl adenylate(1-).	C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OC(=O)N)O)O)N
2825766	The molecule is a penicilloic acid compound having a 6-methyl substituent on the penam ring. It has a role as an allergen. It derives from a penicillanic acid.	CC1([C@@H](N[C@H](S1)CNC(=O)CC2=CC=CC=C2)C(=O)O)C
299577	The molecule is a sulfone resulting from the oxidation of the sulfur atom of didecylamine. It is a sulfone and a bridged compound. It derives from a didecylamine.	C1CN2CN3CN1CN(C2)S3(=O)=O
54758613	The molecule is an organosulfate oxoanion that is the conjugate base of N-acetyl-beta-D-galactosamine 6-sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a N-acetyl-beta-D-galactosamine 6-sulfate.	CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)COS(=O)(=O)[O-])O)O
101062652	The molecule is an abietane diterpenoid with formula C20H28O3, originally isolated from Tripterygium wilfordii. It has a role as a plant metabolite. It is an abietane diterpenoid, a cyclic terpene ketone, a member of p-quinones and a tricyclic diterpenoid.	CC(C)C1=CC(=O)C2=C(C1=O)CC[C@@H]3[C@@]2(CCC(=O)C3(C)C)C
3536595	The molecule is an imidazolium ion resulting from the protonation of the imidazoline ring of oxymetazoline. It is a conjugate acid of an oxymetazoline.	CC1=CC(=C(C(=C1CC2=[NH+]CCN2)C)O)C(C)(C)C
440310	The molecule is a 2-hydroxy monocarboxylic acid that is lactic acid in which one of the methyl hydrogens is replaced by a 4-hydroxy-3,5-diiodophenyl group. It has a role as a bacterial xenobiotic metabolite. It is a 2-hydroxy monocarboxylic acid, a member of iodobenzenes and a member of phenols. It derives from a rac-lactic acid. It is a conjugate acid of a 3-(4-hydroxy-3,5-diiodophenyl)lactate.	C1=C(C=C(C(=C1I)O)I)CC(C(=O)O)O
53239747	The molecule is a fifteen-membered glycopeptide comprising glycyl, 1,3-thiazol-4-ylglycyl, alanyl, glycyl, 3-methylphenylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence.	CC1=CC(=CC=C1)C[C@@H](C(=O)N[C@@H](CC[C@H](CN)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)NCC(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)O)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC4=CSC=N4)NC(=O)CN
86289328	The molecule is a triacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as oleoyl while that at position 3 is specified as tetradecanoyl. It is a triacyl-sn-glycerol and a tetradecanoate ester. It derives from an oleic acid.	CCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)OC(=O)CCCCCCC/C=C\\CCCCCCCC
20434161	The molecule is an organosulfate oxoanion that is the conjugate base of 2-aminophenyl hydrogen sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a 2-aminophenyl hydrogen sulfate.	C1=CC=C(C(=C1)N)OS(=O)(=O)[O-]
3086674	The molecule is a tropane alkaloid that is benzathine in which the hydrogen at position 14 is replaced by an iodine atom. It is used as a radiolabelled diagnostic agent in positron emission tomography scans. It has a role as a radioactive imaging agent. It is a tropane alkaloid, a methyl ester, an organic iodide, a tertiary amino compound and a benzoate ester.	COC(=O)[C@@H]1[C@H]2CC[C@H](N2CCCF)C[C@@H]1C3=CC=C(C=C3)[123I]
903	The molecule is a member of the class of acetamides that is acetamide in which one of the hydrogens attached to the nitrogen atom is replaced by a 2-(1-hydroxy-5-methyl-1H-indol-3-yl)ethyl group. It is a member of acetamides and a member of hydroxyindoles. It derives from a tryptamine.	CC(=O)NCCC1=CNC2=C1C=C(C=C2)O
10914066	The molecule is a beta-D-glucoside of 3-hydroxybenzoic acid. It is a beta-D-glucoside and a member of benzoic acids. It derives from a benzoic acid. It is a conjugate acid of a 3-(beta-D-glucosyloxy)benzoate.	C1=CC(=C(C=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)O)O
10436112	The molecule is a class II yanuthone that is yanuthone X2 in which the acetoxy group at position 3 of the 5,6-epoxycyclohex-2-en-1-one core has been replaced by a 3-hydroxy-3-methylglutaroyloxy group. Like yanuthone X2, yanuthone X3 has been isolated from the filamentous fungus Aspergillus niger, but shows much lower antifungal activity towards the pathogenic yeast Candida albicans than yanuthone X2 (IC50 >100 muM for yanuthone X3, compared with = 51.7 +-4.7 muM for yanuthone X2). It has a role as an Aspergillus metabolite. It is a class II yanuthone, a dicarboxylic acid monoester, a tertiary alcohol and a secondary alcohol. It derives from a yanuthone X2 and a 3-hydroxy-3-methylglutaric acid.	CC(=CCC/C(=C/CC/C(=C/C[C@]12[C@H](O1)C(=O)C(=CC2=O)COC(=O)CC(C)(CC(=O)O)O)/C)/C)C
21606527	The molecule is a glycosyloxyflavone that is kaempferol attached to a beta-D-glucopyranosyl residue at position 3 and a alpha-L-rhamnopyranosyl residue at position 7 via glycosidic linkages. Isolated from the aerial parts of Vicia faba and Lotus edulis, it exhibits inhibitory activity against topoisomerase I and II. It has a role as a metabolite, an EC 5.99.1.2 (DNA topoisomerase) inhibitor, an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor and a plant metabolite. It is a glycosyloxyflavone, an alpha-L-rhamnoside, a beta-D-glucoside and a dihydroxyflavone. It derives from a kaempferol.	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=CC=C(C=C5)O)O)O)O)O
91851901	The molecule is a amino trisaccharide consisting of N-acetyl-D-glucosamine having an N-acetyl-alpha-D-galactosaminyl-(1->3)-beta-D-galactosyl group attached at the 4-position. It is an amino trisaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.	CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O)NC(=O)C)CO)O)CO)O)O
2723698	The molecule is a member of the class of thiophenes that is thiophene in which the hydrogen attached to the nitrogen is replaced by a sulfanyl group. It has a role as a flavouring agent. It is a member of thiophenes and an aryl thiol.	C1=CC(=S)NC=C1
173576	The molecule is a monocarboxylic acid that is lysine in which the N(6) amino group is substituted by a 1-benzylcyclohexyl group. It is used as an antifibrinolytic drug. It has a role as an antifibrinolytic drug and a hematologic agent. It is a monocarboxylic acid, a member of cyclohexanes and a secondary amino compound. It derives from a lysine.	C1CCC(CC1)(C2=CC=CC=C2)NCCCCC(=O)O
6951009	The molecule is a 17beta-hydroxyandrostan-3-one that has alpha- configuration at position 5. It is a metabolite of testosterone. It has a role as an androgen, a human metabolite and a mouse metabolite. It is a 17beta-hydroxyandrostan-3-one and a 3-oxo-5alpha-steroid.	C[C@]12CCC(=O)C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@H]4O)C
7408258	The molecule is a dipeptide composed of L-proline and L-serine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-proline and a L-serine.	C1C[C@H](NC1)C(=O)N[C@@H](CO)C(=O)O
62640	The molecule is a hydrate that is the heptahydrate form of zinc sulfate. It is a hydrate and a zinc molecular entity. It contains a zinc sulfate.	O.O.O.O.O.O.O.[O-]S(=O)(=O)[O-].[Zn+2]
23724874	The molecule is a hydrate that is the tetrahydrate form of clodronic acid sodium. It inhibits bone resorption and soft tissue calcification, and is used as an adjunct in the treatment of severe hypercalcaemia associated with malignancy, and in the management of osteolytic lesions and bone pain associated with skeletal metastases. It has a role as a bone density conservation agent. It is a hydrate, an organic sodium salt and a one-carbon compound. It contains a clondronate sodium (anhydrous).	C(P(=O)(O)[O-])(P(=O)(O)[O-])(Cl)Cl.O.O.O.O.[Na+].[Na+]
92865	The molecule is a dipeptide consisting of a gamma-glutamyl residue attached to glutamic via a peptide linkage. It is found in plant and human cells. It has a role as a human metabolite and a plant metabolite. It is a conjugate acid of a gamma-Glu-Glu(2-).	C(CC(=O)N[C@@H](CCC(=O)O)C(=O)O)[C@@H](C(=O)O)N
71728338	The molecule is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) in which both acyl groups are specified as oleoyl. It is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) and an oleoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-). It is a conjugate base of a 1,2-dioleoyl-sn-glycero-3-phospho-(1'-sn-glycerol).	CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@H](CO)O)OC(=O)CCCCCCC/C=C\\CCCCCCCC
441203	The molecule is a platinum coordination entity that is platinum(II) bound to two chloro groups and two amino groups. It has a role as an antineoplastic agent and an apoptosis inducer.	N.N.Cl[Pt+2]Cl
6999955	The molecule is the (S)-enantiomer of citronellic acid. It is a conjugate acid of a (S)-citronellate. It is an enantiomer of a (R)-citronellic acid.	C[C@@H](CCC=C(C)C)CC(=O)O
5460107	The molecule is a prostanoid that is prostaglandin I2 in which the acyclic double bond has been oxidised to the corresponding ketone. It has a role as a human metabolite. It is a prostanoid, an oxo monocarboxylic acid, an enone and a secondary alcohol. It derives from a prostaglandin I2.	CCCCCC(=O)/C=C/[C@H]1[C@@H](C[C@H]2[C@@H]1C/C(=C/CCCC(=O)O)/O2)O
6857381	The molecule is a ketoaldonate and a member of xylonates. It derives from a D-xylonate. It is a conjugate base of a 2-dehydro-D-gluconic acid.	C([C@H]([C@H]([C@@H](C(=O)C(=O)[O-])O)O)O)O
11947720	The molecule is an arenesulfonic acid that is 3-[(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)(2-sulfophenyl)methyl]-2-hydroxy-3-methylbenzoic acid in which the hydroxy group at position 5 of the free carboxy group has been replaced by a methyl group. It is the acidic form of the dye chromoxane cyanin R. It is an arenesulfonic acid, a member of chromenes and a hydroxybenzoic acid. It is a conjugate acid of a chromoxane cyanin R(3-).	CC1=CC(=CC(=C1O)C(=O)O)/C(=C/2\\C=C(C(=O)C(=C2)C(=O)O)C)/C3=CC=CC=C3S(=O)(=O)O
90728	The molecule is an acetate ester resulting from the formal condensation of the hydroxy group of lactaldehyde with the carboxy group of acetic acid. It has a role as a flavouring agent and a food acidity regulator. It is an acetate ester and an aldehyde. It derives from a lactaldehyde.	CC(C=O)OC(=O)C
6917698	The molecule is a benzamide obtained by formal condensation of the carboxy group of 4-amino-5-chloro-2-methoxybenzoic acid with the primary amino group of 2-(3-methoxy-2-[(2S)-2-(4-fluorobenzyl)ethyl]pyrrolidin-1-yl)ethylamine. A potent and long-acting dopamine D2 and D3 receptor antagonist. It is used as an antipsychotic/antischizophrenic agent. It has a role as a dopaminergic antagonist and a second generation antipsychotic. It is a member of pyrrolidines, an aromatic amine, a member of benzamides, an organofluorine compound, a member of monochlorobenzenes, an aromatic ether and an aromatic amide.	CO[C@H]1CN(CC[C@H]1NC(=O)C2=CC(=C(C=C2OC)N)Cl)CCCOC3=CC=C(C=C3)F
129626746	The molecule is a thromboxane anion that is the conjugate base of 19-hydroxycarbocyclic thromboxane A2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy fatty acid anion, a monocarboxylic acid anion, a thromboxane anion and an organic molecular entity. It is a conjugate base of a 19-hydroxycarbocyclic thromboxane A2.	CC(CCC[C@@H](/C=C/[C@@H]1[C@H](C2CC(C2)O1)C/C=C\\CCCC(=O)[O-])O)O
53481665	The molecule is an N-acylglycine in which the acyl group is specified as tetracosanoyl. It has a role as a human blood serum metabolite and a human urinary metabolite. It is a N-acylglycine and a fatty amide. It derives from a tetracosanoic acid. It is a conjugate acid of a N-tetracosanoylglycinate.	CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCC(=O)O
10065952	The molecule is a member of the class of xanthones that is xanthone substituted by hydroxy groups at positions 1, 5 and 6, a methoxy group at position 3 and a 2-methylbut-2-en-1-yl group at position 4. Isolated from the stem barks of Garcinia vieillardii, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a member of xanthones, an aromatic ether and a member of phenols. It derives from a xanthone.	CC(C)(C=C)C1=CC(=C(C2=C1OC3=C(C=CC(=C3C2=O)O)O)OC)O
5459389	The molecule is a galactosylceramide sulfate in which the sulfo group is located at position 3 and the ceramide N-acyl group is specified as (R)-2-hydroxylignoceroyl. It is a N-acyl-beta-D-galactosylsphingosine and a galactosylceramide sulfate. It is a conjugate acid of a 1-(3-O-sulfo-beta-D-galactosyl)-N-[(2R)-2-hydroxylignoceroyl]sphingosine(1-).	CCCCCCCCCCCCCCCCCCCCCC[C@H](C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)OS(=O)(=O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O)O
91851869	The molecule is an amino disaccharide consisting of two 2-acetamido-2-deoxy-D-glucopyranose residues joined by a (1->3) glycosidic bond. The configuration at the anomeric centre of each D-GlcpNAc moiety is not stated. It is a partially-defined glycan, an amino disaccharide and a member of acetamides.	CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O[C@H]2[C@@H]([C@H](OC([C@@H]2NC(=O)C)O)CO)O)CO)O)O
71314663	The molecule is a steroid glucosiduronic acid obtained by formal condensation of the carboxy group of chenodeoxycholic acid with the anomeric hydroxy group of beta-D-glucuronic acid. It has a role as a human urinary metabolite. It is a beta-D-glucosiduronic acid, an O-acyl carbohydrate and a steroid glucosiduronic acid. It derives from a chenodeoxycholic acid. It is a conjugate acid of a chenodeoxycholic acid 24-O-(beta-D-glucuronide)(1-).	C[C@H](CCC(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3[C@@H](C[C@H]5[C@@]4(CC[C@H](C5)O)C)O)C
9870745	The molecule is a nucleoside triphosphate oxoanion that is a trianion of ATP arising from partial deprotonation of the triphosphate OH groups. It has a role as a fundamental metabolite. It is a conjugate base of an ATP. It is a conjugate acid of an ATP(4-).	C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OP(=O)(O)[O-])O)O)N
21126521	The molecule is an amino disaccharide consisting of beta-D-galactopyranose and 2-acetamido-2-deoxy-D-galactopyranose residues joined in sequence by a (1->6) glycosidic bond. It is a member of acetamides, an amino disaccharide and a glycosylgalactose derivative.	CC(=O)N[C@@H]1[C@H]([C@H]([C@H](OC1O)CO[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O
91688	The molecule is a monothiocarbamic ester that is the N-octyl carbamothioate ester of 2,5-dichloro-1,3-thiazole-4-carboxylic acid. A fungicide used to control a range of diseases including downy mildew, rust and leaf spot. It has a role as a plant activator and an antifungal agrochemical. It is a monothiocarbamic ester, a dichlorobenzene and a member of 1,3-thiazoles.	CCCCCCCCN1C(=O)C(=C(S1)Cl)Cl
118796915	The molecule is a monocarboxylic acid anion that is the conjugate base of 19-(4-hydroxyphenyl)nonadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 19-(4-hydroxyphenyl)nonadecanoic acid.	C1=CC(=CC=C1CCCCCCCCCCCCCCCCCCC(=O)[O-])O
443453	The molecule is a C19-gibberellin that consists of a tetracyclic skeleton bearing two carboxy and a hydroxy group. It has a role as a plant metabolite. It is a dicarboxylic acid, a gibberellin monocarboxylic acid and a C19-gibberellin. It is a conjugate acid of a gibberellin A15 (diacid form)(2-).	C[C@]1(CCC[C@@]2([C@@H]1[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)C(=O)O)CO)C(=O)O
25017463	The molecule is a cyclodepsipeptide isolated from Jaspis splendens. A derivative of jaspamide, it has been shown to exhibit cytotoxic and microfilament disruption activity. It has a role as an actin polymerisation inhibitor, an antineoplastic agent, an animal metabolite and a marine metabolite. It is a cyclodepsipeptide, a macrocycle and an organobromine compound.	C[C@@H]\\1C[C@@H](OC(=O)C[C@@H](NC(=O)[C@H](N(C(=O)[C@@H](NC(=O)[C@H](C/C(=C1)/CO)C)C)C)CC2=C(NC3=CC=CC=C32)Br)C4=CC=C(C=C4)O)C
161178	The molecule is a steroid fundamental parent that consists of cholane having a double bond between positions 24 and 25. It derives from a hydride of a cholane.	C[C@]12CC[C@H]3[C@H]([C@@H]1CC=C2)CCC4[C@@]3(CCCC4)C
540	The molecule is a hydracid and a one-carbon compound. It is a conjugate acid of a cyanohydrin. It is a tautomer of a cyanohydrin acid.	C(#N)O
135563654	The molecule is an organic cation that is the conjugate acid of gevotroline, obtained from the protonation of the indole group. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a gevotroline.	[H+].C1CN(CC2=C1NC3=C2C=C(C=C3)F)CCCC4=CN=CC=C4
6444206	The molecule is a polyol polyketide consisting of a pentacyclic skeleton that is a precursor for the synthesis of violantin by Streptomyces coelicolor. It has a role as a bacterial metabolite. It is a polyol, a cyclic ketone, a polyketide and a member of oxolanes.	CC[C@H]1[C@@H](C[C@](O[C@@H]1C)(O)[C@H]([C@H](O)[C@@H]([C@H]2OC(=O)/C=C/C=C/[C@@H]([C@H](OC(=O)/C=C/C=C/[C@@H]2C)[C@H]([C@@H](O)[C@@H]([C@@]3(O[C@@H]([C@H]([C@@H](C3)O[C@@H]4O[C@H]([C@H]([C@H](C4)O)O)C)CC)C)O)C)C)C)C)C)O[C@@H]5O[C@H]([C@H]([C@H](C5)O)O)C
9544103	The molecule is the R-enantiomer of 1,2-dioleoyl-3-stearoylglycerol. It has a role as a mouse metabolite. It is a 1,2-dioleoyl-3-stearoylglycerol and a triacyl-sn-glycerol. It is an enantiomer of a 1,2-dioleoyl-3-stearoyl-sn-glycerol.	CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)OC(=O)CCCCCCC/C=C\\CCCCCCCC
5281701	The molecule is a flavonol that is the 3,5,7-trihydroxy derivative of flavone. It has a role as an antioxidant, an antineoplastic agent and a plant metabolite. It is a trihydroxyflavone and a member of flavonols. It is a conjugate acid of a tricetin(1-).	C1=C(C=C(C(=C1O)O)O)C2=CC(=O)C3=C(C=C(C=C3O2)O)O
50986200	The molecule is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 7-methyl-3-oxooct-6-enoyl-CoA. It is a conjugate base of a 7-methyl-3-oxooct-6-enoyl-CoA.	CC(=CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)C
3034048	The molecule is a thiazolidinemonocarboxylic acid that is 2-(phenylsulfanyl)-N-[2-(sulfanyl)ethyl]thiazolidine-3-carboxylic acid in which the hydrogen attached to the sulfur is replaced by a 3,5-dioxopiperidin-1-yl group. It has a role as an anticonvulsant, an apoptosis inhibitor, a cardioprotective agent, an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor and a vasodilator agent. It is a thiazolidinemonocarboxylic acid, a member of piperidones, an aryl sulfide and a sulfur-containing amino acid. It is a conjugate acid of a zofenoprilat(1-).	C[C@H](CS)C(=O)N1C[C@H](C[C@H]1C(=O)O)SC2=CC=CC=C2
6101829	The molecule is a 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile that has R-configuration at the chiral centre. It is the inactive enantiomer of citalopram. It has a role as an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor and an antidepressant. It is a conjugate base of a (R)-citalopram(1+). It is an enantiomer of an escitalopram.	CN(C)CCC[C@]1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F
72715827	The molecule is a zwitterion obtained by transfer of a proton from the carboxy to the primary amino group of 10-carboxy-13-deoxydaunorubicin; major species at pH 7.3. It is a tautomer of a 10-carboxy-13-deoxydaunorubicin.	CC[C@]1(C[C@@H](C2=C([C@H]1C(=O)[O-])C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4OC)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)[NH3+])O
135398596	The molecule is a 2'-deoxyribonucleoside 5'-monophosphate(2-) that is the dianion of 2'-deoxyguanosine 5'-monophosphate arising from deprotonation of both OH groups of the phosphate. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a 2'-deoxynucleoside 5'-monophosphate(2-) and a purine 2'-deoxyribonucleoside 5'-phosphate(2-). It is a conjugate base of a 2'-deoxyguanosine 5'-monophosphate.	C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)COP(=O)([O-])[O-])O
57339315	The molecule is an organic cation obtained by protonation of the three free amino groups of 6'-oxoparomamine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 6'-oxoparomamine.	C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1[NH3+])O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C=O)O)O)[NH3+])O)O)[NH3+]
6993342	The molecule is an organosulfonate oxoanion that is the conjugate base of 4-nitrophenyl sulfate arising from deprotonation of the sulfate OH group; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a 4-nitrophenyl sulfate.	C1=CC(=CC=C1[N+](=O)[O-])OS(=O)(=O)[O-]
11560992	The molecule is a 3-oxo steroid that is cholesta-4,22-dien-3-one substituted by an oxo group at position 3 and a beta-hydroxy group at position 22. It has been isolated from the stems of Aloe vera. It has a role as a plant metabolite. It is a 22-hydroxy steroid and a 3-oxo-5alpha-steroid.	CC[C@H](C[C@H]([C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O)C(C)C
439230	The molecule is the (R)-enantiomer of mevalonic acid. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a (R)-mevalonate. It is an enantiomer of a (S)-mevalonic acid.	C[C@@](CCO)(CC(=O)O)O
123409	The molecule is a 2-monoglyceride where the acyl group is hexadecanoyl (palmitoyl). It has a role as a plant metabolite. It is a 2-monoglyceride and a hexadecanoate ester.	CCCCCCCCCCCCCCCC(=O)OC(CO)CO
44237187	The molecule is conjugate base of thyroxine sulfate. It is an organoiodine compound and an alpha-amino-acid anion. It is a conjugate base of a thyroxine sulfate.	C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)OS(=O)(=O)[O-])I)I)CC(C(=O)[O-])[NH3+]
440322	The molecule is a nucleoside triphosphate analogue that is ATP in which the hydrogen of the terminal phosphate has been replaced by a 5'-O-[(2R)-2-(5-phosphono-beta-L-ribofuranosyl)-5-hydroxy-1H-imidazol-4-yl]methyl group. It is a nucleoside triphosphate analogue and an imidazolone. It derives from an ATP.	C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C5NC(=O)NC6=O)O)O)O)O)NC(=O)NC2=O
44263378	The molecule is a bile acid taurine conjugate derived from ursocholic acid. It has a role as a human metabolite and a rat metabolite. It is a bile acid taurine conjugate and an amino sulfonic acid. It derives from an ursodeoxycholic acid. It is a conjugate acid of a tauroursocholate.	C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
5249538	The molecule is an ammonium ion that is the conjugate acid of tyramine; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate acid of a tyramine.	C1=CC(=CC=C1CC[NH3+])O
12312732	The molecule is a labdane diterpenoid in which the labdane skeleton has double bonds at positions 8(17) and 14 and carries an S-hydroxy group at position 13. It has a role as a metabolite. It is a labdane diterpenoid and a tertiary alcohol.	C[C@@]12CCCC([C@H]1CCC(=C)[C@H]2CC[C@@](C)(C=C)O)(C)C
74839	The molecule is an N-acyl-L-amino acid that is the N-acetyl derivative of L-phenylalanine. It has a role as a human metabolite. It is a N-acetyl-L-amino acid and a L-phenylalanine derivative. It is a conjugate acid of a N-acetyl-L-phenylalaninate. It is an enantiomer of a N-acetyl-D-phenylalanine.	CC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O
444881	The molecule is the L-enantiomer of tryptophanium. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a plant metabolite. It is a conjugate acid of a L-tryptophan. It is an enantiomer of a D-tryptophanium.	C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)[NH3+]
20849232	The molecule is a lipoxin anion that is the conjugate base of lipoxin A4 arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a conjugate base of a lipoxin A4.	CCCCC[C@@H](/C=C/C=C\\C=C\\C=C\\[C@H]([C@H](CCCC(=O)[O-])O)O)O
5312554	The molecule is a docosadienoic acid having double bonds at positions 13 and 16 (both Z). It has a role as a metabolite. It is a conjugate acid of a (13Z,16Z)-docosadienoate. It derives from a hydride of a docosanoic acid.	CCCCC/C=C\\C/C=C\\CCCCCCCCCCCC(=O)O
90002174	The molecule is an indolecarboxylic acid that is indole-2-carboxylic acid in which the hydrogens at positions 3 and 4 are replaced by methyl groups. It has a role as a plant metabolite. It is a conjugate acid of a 3,4-dimethylindole-2-carboxylate.	CC1=C2C(=C(NC2=CC=C1)C(=O)O)C
104811	The molecule is a hydrate that is the monohydrate form of phenylbutazone. Commonly used to treat pain, swelling and stiffness associated with arthritis and gout, it was withdrawn from the market 1984 following association with blood dyscrasis and Stevens-Johnson syndrome. It has a role as a non-steroidal anti-inflammatory drug and a non-narcotic analgesic. It contains a phenylbutazone.	CCCCC1C(=O)N(N(C1=O)C2=CC=C(C=C2)O)C3=CC=CC=C3.O
54672239	The molecule is an azaphilone that is 1H-isochromene-6,8(7H,8aH)-dione substituted by a prop-1-en-1-yl group at position 3, hydroxy groups at positions 8a and 8, a methyl group at position 7 and a (2,4-dihydroxy-6-methylbenzoyl)oxy group at position 7. It has been isolated from Penicillium purpurogenum. It has a role as a Penicillium metabolite. It is an azaphilone, a member of isochromenes, a benzoate ester, an enone, a polyketide and a tertiary alpha-hydroxy ketone. It derives from an o-orsellinic acid.	C/C=C/C1=CC2=CC(=O)[C@@](C(=O)[C@]2(CO1)O)(C)OC(=O)C3=C(C=C(C=C3C)O)O
6426850	The molecule is an organosulfonic acid that is 2-oxoethanesulfonic acid substituted by a 2,6-dimethylthiophen-3-yl)(1-methoxypropan-2-yl)amino group at position 2. It is a metabolite of the herbicide thifensulfuron-methyl. It has a role as a marine xenobiotic metabolite. It is an aromatic amide, an ether and an organosulfonic acid.	CC1=CSC(=C1N(C(C)COC)C(=O)CS(=O)(=O)O)C
15011611	The molecule is a tricyclic diterpenoid having formula C21H30O3, originally isolated from Tripterygium wilfordii and Tripterygium hypoglaucum. It has a role as a plant metabolite. It is a cyclic ketone, an aromatic ether, a member of phenols, a tricyclic diterpenoid and a primary alcohol.	CC(C)C1=CC(=C2C(=C1OC)CC[C@@H]3[C@@]2(CCC(=O)C3(C)C)C)O
5288663	The molecule is a disaccharide derivative consisting of two alpha-Kdo residues linked (2->4), with a Prop-2-enyl group attached at the 3-position of the residue at the non-reducing end. It has a role as an antigen. It is a disaccharide derivative and a glycoside.	C=CCO[C@@]1(C[C@H]([C@H]([C@H](O1)[C@@H](CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O)O)C(=O)O)O)O)O)C(=O)O
78968	The molecule is a cyclic ether comprising a 5-membered ring of four carbon atoms and one oxygen atom, where the carbon atoms at positions 1 and 3 are joined by double bonds. It is a cyclic ether and an organic heterobicyclic compound.	C1=COC=CO1
84951	The molecule is a ketooctose derivative that is D-glycero-D-altro-octulose carrying two phosphate substituents at positions 1 and 8. It is a ketooctose derivative and a ketose phosphate.	C([C@H]([C@H]([C@@H](C(=O)COP(=O)(O)O)O)O)O)OP(=O)(O)O
121225506	The molecule is a hydrate that is the tetrahydrate form of sodium molybdate. It is a hydrate, an inorganic sodium salt and a molybdate. It contains a sodium molybdate (anhydrous).	O.O.O.O.[O-][Mo](=O)(=O)[O-].[Na+].[Na+]
1229	The molecule is a member of the class of amphetamines in which the parent 1-phenylpropan-2-amine skeleton is substituted at position 1 by an iodo group, at position 3 by an methoxy group and at position 4 by a methylamino group. It is an amphetamine, a secondary amino compound, an aromatic ether and an organoiodine compound.	CC(CC1=CC(=C(C=C1OC)I)OC)N
3946339	The molecule is an iminium ion obtained by protonation of the imino group of new fuchsin free base. It is a conjugate acid of a new fuchsin free base.	CC1=CC(=C(C2=CC(=C(C=C2)N)C)C3=CC(=C(C=C3)N)C)C=CC1=[NH2+]
91849027	The molecule is an oligosaccharide sulfate consisting of 2-O-sulfo-beta-L-threo-hex-4-enopyranuronose and 2-deoxy-2-(sulfoamino)-D-glucopyranose joined in sequence by a (1->4) glycosidic bond. It is a disaccharide, a member of sulfamic acids, an oligosaccharide sulfate, a monocarboxylic acid and an enol.	C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)NS(=O)(=O)O)O)O[C@H]2[C@@H]([C@H](C(=C(O2)C(=O)O)O)O)O)OS(=O)(=O)O
135473381	The molecule is a bacteriopheophyllin consisting of bacteriochlorophyll a with two hydrogen atoms replacing the magnesium centre. It is a bacteriopheophyllin and a member of bacteriochlorophylls.	C1=CC=C2N=C\\3C(=C(C(=O)/C3=C/C4=CC=C(C=C4)O)C5=C6C(=NC7=CC=CC=C67)/C(=C\\C8=CC=C(C=C8)O)/C5=O)C2=C1
13926	The molecule is a member of the class of 9-oxoxanthenes that is 9-oxoxanthene substituted at position 4 by a phenyl group. It has a role as a fluorochrome.	C1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=O)O2
79129	The molecule is an organic anion obtained by deprotonation of the methylidyne carbon of cyclohexyl isocyanide; major species at pH 7.3. It is a conjugate base of a cyclohexyl isocyanide(1+).	[C-]#[N+]C1CCCCC1
67183	The molecule is a sulfonamide compound having a 4-acetamidophenyl group attached to the sulfur atom and a 1,3-thiazol-2-yl group attached to the nitrogen atom. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a member of 1,3-thiazoles and a sulfonamide. It derives from a sulfamethoxazole and a sulfanilamide.	CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC2=NC=CS2
138911100	The molecule is a pyrazolopyridazine that is an analogue of sunitinib in which the 2-(diethylamino)ethyl amino group is replaced by 2-(morpholin-4-yl)anilino group. It is a vascular endothelial growth factor receptor antagonist which has been trialled as an anti-cancer agent. It has a role as a tyrosine kinase inhibitor, an antineoplastic agent and a vascular endothelial growth factor receptor antagonist. It is a pyrazolopyridazine, a member of morpholines, an aminopyrimidine and a substituted aniline.	CCOC1=NN2C(=C(C=N2)C3=NC(=NC=C3)NC4=CC(=CC=C4)N5CCOCC5)C=C1
101788	The molecule is a 11beta-hydroxy steroid that is pregn-4-ene-3,20-dione substituted by a hydroxy group at position 11. It is a 20-oxo steroid, a C21-steroid, a 3-oxo-Delta(4) steroid and an 11beta-hydroxy steroid. It derives from a progesterone.	CC(=O)[C@H]1CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C
14464358	The molecule is a C19-gibberellin that consists of a tetracyclic skeleton bearing three carboxy groups and a hydroxy group at position 1 (the 1beta,2alpha,3beta,4alpha,6alpha,7alpha,10alpha,13alpha,15alpha stereoisomer). It is a dicarboxylic acid and a C19-gibberellin. It is a conjugate acid of a gibberellin A15 (diacid form)(2-).	C[C@]1(CCC[C@@]2([C@@H]1[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)C(=O)O)C(=O)O)C(=O)O
37888176	The molecule is a monocarboxylic acid that is (1S)-1-naphthalenecarboxylic acid substituted by a cyclohexyl and a methyl group at position 2 and 3 respectively. It is a monocarboxylic acid, a member of naphthalenes and a carbobicyclic compound.	C[C@H](C1=CC=C(C2=CC=CC=C21)C3CCCCC3)C(=O)O
546	The molecule is a monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by a phospho group. It has a role as an Escherichia coli metabolite. It is a monocarboxylic acid and a member of phosphonic acids. It derives from an acetic acid. It is a conjugate acid of a phosphonatoacetate(2-).	C(C(=O)O)P(=O)(O)O
9832350	The molecule is a cholesteryl 6-O-acyl-beta-D-galactoside having 13-methyltetradecanoyl as the 6-O-acyl group. It is a cholesteryl 6-O-acyl-beta-D-galactoside and a 13-methyltetradecanoate ester.	CCCCCCCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@]5([C@H]([C@@H]4CC=C3C2)CC[C@@H]5[C@H](C)CC[C@@H](CC)C(C)C)C)C)O)O)O
18614382	The molecule is a 4-oxo monocarboxylic acid anion. It derives from a cyclopentanecarboxylate. It is a conjugate base of a 3-oxocyclopentanecarboxylic acid.	C1CC(=O)CC1C(=O)[O-]
3090777	The molecule is an alpha-amino-acid anion that is the conjugate base of tryptophan, arising from deprotonation of the carboxy group. It is a conjugate base of a tryptophan.	C1=CC=C2C(=C1)C(=CN2)CC(C(=O)[O-])N
78350	The molecule is a polyazaalkane that is the 1,4,8,12,16-pentaaza derivative of hexadecane. It has a role as a marine metabolite. It is a polyazaalkane, a primary amino compound and a secondary amino compound. It is a conjugate base of a caldopentamine(4+).	C(CN)CNCCCNCCCN
3768578	The molecule is an organosulfonate oxoanion obtained by deprotonation of the sulfo group of menadione sulfonate. It is a conjugate base of a menadione sulfonate.	CC1(CC(=O)C2=CC=CC=C2C1=O)S(=O)(=O)[O-]
448972	The molecule is a member of the class of benzimidazoles that is 1-methoxy-4-(2-methoxy-5-fluorophenyl)benzimidazole carrying additional 2-amino-3-chloro-1-pentynyl and (3-chloro-4-methoxybenzyl)nitrilo substituents at positions 5 and 6 respectively. It has a role as an antineoplastic agent. It is a member of benzimidazoles, a carbamate ester, a member of monochlorobenzenes, a member of monofluorobenzenes, a primary amino compound and an aromatic ether.	COC1=C(C(=C(C(=C1)CC2=NC3=C(N=C(N=C3N2CCCC#C)F)N)Cl)OC)OC
121232676	The molecule is a dihydroagarofuran sesquiterpenoid that is orbiculin G in which the acetoxy group at position 15 is replaced by a hydroxy group. It is isolated from Microtropis japonica and exhibits antitubercular activity. It has a role as a metabolite and an antitubercular agent. It is a benzoate ester, a bridged compound, a cyclic ether, a dihydroagarofuran sesquiterpenoid, an organic heterotricyclic compound and a member of pyridines. It derives from an orbiculin G.	C[C@@]1(CC[C@@H]([C@@]2([C@]13[C@@H]([C@@H](C[C@H]2OC(=O)C4=CC=CC=C4)C(O3)(C)C)OC(=O)C5=CN=CC=C5)C)OC(=O)C6=CC=CC=C6)O
12487266	The molecule is a medium-chain fatty alcohol that is pent-3-en-1-ol which is substituted by a formyl group at position 5. It is a medium-chain primary fatty alcohol, an enal and a primary allylic alcohol.	C/C(=C/C=O)/CO
45480552	The molecule is dianion of (2R)-2-acetyl-D-ribulose 5-phosphate. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a (2R)-2-acetyl-D-ribulose 5-phosphate.	CC(=O)[C@H](COP(=O)([O-])[O-])O
129659	The molecule is a member of the class of coumarins that is umbelliferone in which the phenolic hydrogen has been replaced by a sulfo group. It has a role as a human xenobiotic metabolite, a human urinary metabolite and a mouse metabolite. It is a member of coumarins and an aryl sulfate. It derives from an umbelliferone. It is a conjugate acid of an umbelliferone sulfate(1-).	C1=CC(=CC2=C1C=CC(=O)O2)OS(=O)(=O)O
40490689	The molecule is a (5Z,8Z,11Z)-14,15-dihydroxyicosatrienoate obtained by deprotonation of the carboxy group of (5Z,8Z,11Z,14S,15S)-14,15-dihydroxyicosatrienoic acid; major species at pH 7.3. It is a conjugate base of a (5Z,8Z,11Z,14S,15S)-14,15-dihydroxyicosatrienoic acid. It is an enantiomer of a (5Z,8Z,11Z,14R,15R)-14,15-dihydroxyicosatrienoate.	CCCCC[C@@H]([C@H](C/C=C\\C/C=C\\C/C=C\\CCCC(=O)[O-])O)O
18752	The molecule is a sulfonamide consisting of p-aminobenzenesulfonamido-N-methyl-sulfamic acid with a methoxycarbonyl group at the 4-position. A dihydropteroate synthase inhibitor, it is used (generally as the sodium or potassium salts) as a herbicide (mainly for killing bracken). It has a role as a herbicide and an EC 2.5.1.15 (dihydropteroate synthase) inhibitor. It is a sulfonamide and a methyl ester. It is a conjugate acid of an asulam(1-).	COC(=O)NS(=O)(=O)C1=CC=C(C=C1)N
3678	The molecule is an ethylamine-type muscle relaxant whose structure comprises a core benzene molecule substituted at C-1 and C-2 by an N-ethyl-2-phenylethoxy group. It has a role as an antispasmodic drug and a drug allergen. It is a tertiary amine and an aromatic ether. It is a conjugate base of an alverine(1+).	CCN(CCCC1=CC=CC=C1)CCCC2=CC=CC=C2
102571757	The molecule is an oligosaccharide phosphate consisting of a linear chain of beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-D-glucosamine residues all linked (1->4), to the mannose residue of which are also linked (1->3) and (1->6) respectively a 6-O-phosphono-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl disaccharide unit and an alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)-[6-O-phosphono-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl]-alpha-D-mannosyl branched tetrasaccharide unit. It is an oligosaccharide phosphate, a glucosamine oligosaccharide and an amino nonasaccharide.	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)O)CO)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)COP(=O)(O)O)O)O)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)COP(=O)(O)O)O)O)O)O)O
107737	The molecule is a myo-inositol monophosphate. It has a role as a human metabolite. It derives from a myo-inositol. It is a conjugate acid of a 1D-myo-inositol 1-phosphate(2-).	[C@H]1([C@H](C([C@@H]([C@@H](C1O)O)O)OP(=O)(O)O)O)O
5280885	The molecule is a member of the class of prostaglandins J that is (5Z,9Z,12E,17Z)-prostatetraenoic acid carrying hydroxy and oxo substituents at positions 11 and 15 respectively. It has a role as a human metabolite and a mouse metabolite. It is a prostaglandins J and a secondary alcohol. It derives from a prostaglandin J2. It is a conjugate acid of a 13,14-dihydro-Delta(12)-prostaglandin J2(1-).	CCCCC[C@@H](C/C=C/1\\[C@H](C=CC1=O)C/C=C\\CCCC(=O)O)O
3024	The molecule is a bromoalkane that is methane in which two of the hydrogens have been replaced by bromines. A dense, heavy liquid at room temperature (m.p. -30℃, b.p. 40℃, d = 1.33) which is immiscible with both water and hydrocarbons, it is used as a solvent, particularly for large-scale crystallisations, and for the introduction of phenyl groups in organic synthesis. It has a role as a polar aprotic solvent, a hepatotoxic agent and a carcinogenic agent. It is a bromohydrocarbon, a bromoalkane and a volatile organic compound.	C(Br)Br
44229137	The molecule is an acyl-CoA(4-) that is the tetraanion of feruloyl-CoA, arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a feruloyl-CoA.	CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)/C=C/C4=CC(=C(C=C4)O)OC)O
151483	The molecule is an L-serine derivative resulting from the formal condensation of the carboxy group of 2,3-dihydroxybenzoic acid with the amino group of L-serine. It is a member of phenols, a member of benzamides and a L-serine derivative. It derives from a 2,3-dihydroxybenzoic acid.	C1=CC(=C(C(=C1)O)O)C(=O)N[C@@H](CO)C(=O)O
443265	The molecule is a glucosylglycerol in which a beta-D-glucosyl residue is attached to position 2 of glycerol via a glycosidic bond. It is a beta-D-glucoside and a glucosylglycerol.	C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(CO)CO)O)O)O)O
70679003	The molecule is a nine-membered glucosamine oligosaccharide consisting of three repeating units of beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc joined by a (1->3)-linkage. It is a glucosamine oligosaccharide and an amino nonasaccharide.	C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O[C@H]8[C@H]([C@@H]([C@@H]([C@@H](O8)C)O)O)O)NC(=O)C)O)O)O[C@H]9[C@H]([C@@H]([C@@H]([C@@H](O9)C)O)O)O)NC(=O)C)O)O)CO)O)NC(=O)C)O)O)O
5284627	The molecule is an organosulfonate oxoanion obtained by deprotonation of the sulfo group of 2-O-[(2R)-2-methyl-2-oxido-1,3-oxathiolan-4-yl]-3-O-[(1R)-1-carboxyethylidene]-beta-D-galactopyranose. It is a conjugate base of a 2-O-[(2R)-2-methyl-2-oxido-1,3-oxathiolan-4-yl]-3-O-[(1R)-1-carboxyethylidene]-beta-D-galactopyranose.	CC1(O[C@@H]2CO[C@@]3([C@H]([C@@H]2O1)OC(O3)(C)C)COS(=O)(=O)N)C
70680305	The molecule is a methyl-branched fatty acyl-CoA obtained from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxyisopentadecanoic acid It is a 3-hydroxy fatty acyl-CoA, a methyl-branched fatty acyl-CoA, a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It is a conjugate acid of a 3-hydroxyisopentadecanoyl-CoA(4-).	CC(C)CCCCCCCCCC(CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O
86289847	The molecule is an omega-hydroxy fatty acid ascaroside that is oscr#18 in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an omega-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from an oscr#18 and a (3R)-3,11-dihydroxyundecanoic acid. It is a conjugate acid of a bhos#18(1-).	C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCC[C@H](CC(=O)O)O)O)O
5329098	The molecule is a member of the class of oxindoles that is 3-methyleneoxindole in which one of the hydrogens of the methylene group is substituted by a 3,5-dimethylpyrrol-2-yl group. It is a member of pyrroles, a member of oxindoles and a methyl ketone. It derives from a 3-methyleneoxindole.	CC1=CC(=C(N1)/C=C\\2/C3=CC=CC=C3NC2=O)C
5283335	The molecule is an enal consisting of octanal having a double bond at the 2-position. It is an enal, a volatile organic compound and a monounsaturated fatty aldehyde.	CCCCCC/C=C/C=O
5353454	The molecule is a monocarboxylic acid amide that is 2-amino-1-(2-fluorophenoxy)acetophenone in which one of the hydrogens attached to the nitrogen is substituted by a 3-methylbut-1-en-1-yl group. A fungicide used to control rice blast, it is not approved for use within the European Union. It has a role as a melanin synthesis inhibitor and an antifungal agrochemical. It is a monocarboxylic acid amide, a member of monofluorobenzenes and an aromatic ether.	CC(/C=C/C1=CC(=CC=C1)OC2=CC=C(C=C2)F)N(C(=O)N)O
49792041	The molecule is a branched amino tetrasaccharide antigen consisting of two 3-deoxy-D-manno-oct-2-ulose residues and two glucosamine residues (one at the reducing end) in a linear sequence, with one phosphate group attached. It has a role as an antigen.	C1[C@H]([C@H]([C@H](O[C@]1(C(=O)O)O[C@@H]2C[C@@](O[C@@H]([C@@H]2O)[C@@H](CO)O)(C(=O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC[C@@H]4[C@H]([C@@H]([C@H]([C@H](O4)OP(=O)(O)O)N)O)O)N)O)O)[C@@H](CO)O)O)O
25017464	The molecule is a cyclodepsipeptide isolated from Jaspis splendens. A derivative of jaspamide, it exhibits anti-tumour activity. It has a role as an antineoplastic agent, an animal metabolite and a marine metabolite. It is a cyclodepsipeptide, an organobromine compound and a macrocycle.	C[C@H]1CC/C=C(/C[C@@H](C(=O)N[C@H](C(=O)N([C@@H](C(=O)N[C@H](CC(=O)O1)C2=CC=C(C=C2)O)CC3=C(NC4=CC=CC=C43)Br)C)C)C)\\C
11966219	The molecule is the S-citramalyl derivative of coenzyme A. It derives from a citramalic acid. It is a conjugate acid of a citramalyl-CoA(5-).	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(C)(C(=O)O)O)O
135563672	The molecule is an N-acyl-(2S)-hydroxyglycinate resulting from the deprotonation of the carboxy group of N-hexanoyl-(2S)-hydroxyglycine. The major species at pH 7.3. It is a conjugate base of a N-hexanoyl-(2S)-hydroxyglycine.	CCCCCC(=O)N[C@H](C(=O)[O-])O
91766	The molecule is an N-acylurea that is N-carbamoyl-2,6-difluorobenzamide substituted by a 4-chloro-3-(2-chloro-5-(trifluoromethyl)phenoxy)phenyl group at the terminal nitrogen atom. It has a role as an acaricide and a mite growth regulator. It is an aromatic ether, a N-acylurea, a member of monochlorobenzenes, a member of phenylureas and an organofluorine acaricide.	C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=C(C=C(C=C2)OC3=C(C=C(C=C3)C(F)(F)F)Cl)F)F
25001002	The molecule is a triterpenoid of the class of labdanes that is isolated from the fruits of Vitex rotundifolia. It has a role as a plant metabolite, an antineoplastic agent and an apoptosis inducer. It is a triterpenoid, a cyclic terpene ketone and an olefinic compound.	C[C@@H]1CCC(=C(C)C)[C@H]([C@]1(C)CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)CCC=O
41693	The molecule is the monocarboxylic acid amide resulting from the formal condensation of the aryl amino group of 3-methoxy-4-phenylpiperidine-4-carboxylic acid with propanoic acid. It is a member of piperidines, a monocarboxylic acid amide and an ether.	CCC(=O)N(C1=CC=CC=C1)C2(CCN(CC2)CCC3=CC=CS3)COC
6548	The molecule is a tertiary alcohol that is octan-2-ol bearing two methyl substituents at positions 2 and 6. It has a role as a plant metabolite, a volatile oil component and a fragrance. It is a tertiary alcohol and a monoterpenoid.	CCC(C)(CCCC(C)C)O
70788966	The molecule is a lysine derivative having a 2,4-dinitrophenyl substituent at the N(6)-position and L-configuration. It contains a 4-aminobutyl group. It derives from a L-lysine.	C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])NCCCC[C@@H](C(=O)N)N
135438605	The molecule is a cyclic ketone that is 3-hydroxycyclohex-2-en-1-one substituted by a N-[2-(2-methoxyethoxy)propoxy]butanimidoyl group at position 2 and by a thian-3-yl group at position 5. It is a herbicide used for the control of grass weeds in rice. It has a role as a herbicide and an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor. It is an oxime O-ether, an enol, an organosulfur heterocyclic compound, a cyclic ketone and an aromatic ether.	CCC/C(=N\\OCC)/C1=C(CC(CC1=O)C2CCCSC2)O
71728401	The molecule is an epoxy(hydroxy)icosatrienoic acid consisting of (5Z,9E,14Z)-icosa-5,9,14-trienoic acid having the epoxide group across positions 11-12 and the hydroxy substituent located at the 8-position. It is an epoxy(hydroxy)icosatrienoic acid and a secondary allylic alcohol. It derives from an all-cis-icosa-5,9,14-trienoic acid. It is a conjugate acid of an (8R)-hydroxy-(11R,12R)-epoxyicosa-(5Z,9E,14Z)-trienoate.	CCCCC/C=C\\C[C@@H]1[C@H](O1)/C=C/[C@@H](C/C=C\\CCCC(=O)O)O
70697736	The molecule is a taxane diterpenoid that is taxusin in which the acetoxy groups at positions 5, 9, 10 and 13 have been replaced by benzoyloxy groups. It has a role as a metabolite. It is a taxane diterpenoid, a carbotricyclic compound, a benzoate ester and an acetate ester.	C[C@@H]1C[C@]2([C@H]([C@H]1OC(=O)C3=CC=CC=C3)/C=C(/[C@@H](C[C@H](C(/C=C/[C@@H]([C@H]2OC(=O)C)C)(C)C)OC(=O)C)OC(=O)C)\\C)OC(=O)C
90624	The molecule is an optically active form of allothreonine having L-configuration. It has a role as an Escherichia coli metabolite and a Saccharomyces cerevisiae metabolite. It is an allothreonine, a L-alpha-amino acid and a non-proteinogenic L-alpha-amino acid. It is an enantiomer of a D-allothreonine.	C[C@H]([C@H](C(=O)O)N)O
151730	The molecule is a monohydroxyproline where the hydroxy group is located at the 5-position. It has a role as a metabolite.	C1CC(NCC1O)C(=O)O
49852349	The molecule is a monocarboxylic acid anion, obtained by removal of a proton from the carboxylic acid group of N-hydroxy-L-isoleucine. It is a N-hydroxy-alpha-amino-acid anion, a member of hydroxylamines and a monocarboxylic acid anion. It is a conjugate base of a N-hydroxy-L-isoleucine.	CC[C@H](C)[C@@H](C(=O)[O-])NO
56927727	The molecule is a monocarboxylic acid that is phenylacetic acid bearing bromo-, hydroxy- and nitro substituents at positions 3-, 4- and 5 respectively. It is a monocarboxylic acid, a member of 2-nitrophenols and a member of bromobenzenes. It derives from a phenylacetic acid.	C1=C(C=C(C(=C1[N+](=O)[O-])O)Br)CC(=O)O
72666	The molecule is a member of the class of pyrazoles that is antipyrine substituted by a formamido group at position 4. It is a drug metabolite of metamizole. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a member of pyrazoles and a member of formamides. It derives from an antipyrine.	CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC=O
51042205	The molecule is an organic heterobicyclic compound that is a cyclic peroxy compound isolated from the Australian marine sponge Plakinastrella clathrata. It has a role as a metabolite. It is a gamma-lactone and an organic heterobicyclic compound.	C[C@@]1(C[C@@]2([C@@H](CC(=O)O2)OO1)C)CCCCCCCC/C=C/C=C/C3=CC=CC=C3
57339205	The molecule is an alkene that is hentriacontane carrying a double bond at position 1. Metabolite observed in cancer metabolism. It has a role as a human metabolite.	CCC(C)CCCCCCCCCCCCCCC=C
3256859	The molecule is a monocarboxylic acid anion that is the conjugate base of N-(4-hydroxy-3-nitrophenyl)-6-aminohexanoic acid; major species at pH 7.3. It is a conjugate base of a N-(4-hydroxy-3-nitrophenyl)-6-aminohexanoic acid.	C1=CC(=C(C=C1CC(=O)NCCCCCC(=O)[O-])[N+](=O)[O-])O
52951052	The molecule is a triterpenoid saponin that is 3,23-dihydroxyolean-12-en-28-oic acid attached to a beta-D-glucopyranosyl residue at position 28 via a glycosidic linkage. It has been isolated from the stem bark of Kalopanax pictus. It has a role as a plant metabolite and an anti-inflammatory agent. It is a triterpenoid saponin, a pentacyclic triterpenoid, a monosaccharide derivative, a beta-D-glucoside and a tetrol. It derives from a hydride of an oleanane.	C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)(C[C@H]([C@@H]([C@@]3(C)CO)O)O)C
6992378	The molecule is a tripeptide composed of glycine, glycine and L-alanine residues joined in sequence. It has a role as a metabolite. It is a tautomer of a Gly-Gly-Ala zwitterion.	C[C@@H](C(=O)O)NC(=O)CNC(=O)CN
30479	The molecule is a member of the class of 1,2,4-triazines that is 1,2,4-triazin-5(4H)-one substituted by an amino group at position 4, a methyl group at position 3 and a (2-sulfanylethyl) group at position 6. It has a role as a xenobiotic, an environmental contaminant and a herbicide. It is a member of 1,2,4-triazines and an organic sulfide.	CC(C)(C)C1=NN=C(N(C1=O)N)SC
348137	The molecule is a heteroarenecarbaldehyde that is 5-hydroxyindole in which the hydrogen at position 3 has been replaced by a formyl group. It has a role as a plant metabolite. It is a member of hydroxyindoles and a heteroarenecarbaldehyde.	C1=CC=C2C(=C1)C(=O)C(=CN2)C=O
6327678	The molecule is a phosphorus oxoacid that consists of phosphorous acid bearing two hydroxy substituents. The parent of the class of phosphonic acids. It has a role as a fungicide. It is a member of phosphonic acids and a phosphorus oxoacid. It derives from a hydride of a phosphorous acid.	NP(O)O
71296168	The molecule is a polysaccharide derivative with a repeating unit consisting of beta-D-galactosyl, beta-D-galactosyl and beta-D-glucosyl residues linked sequentially (1->3) and (1->4), to the galactosyl residue at the non-reducing end of which is attached an N-acetyl-alpha-neuraminyl-(2->6)-N-acetyl-beta-D-galactosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl trisaccharide unit via a (1->3) linkage, with all repeating units being linked (1->6). Capsular polysaccharide of Streptococcus suis serotype 1.	CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H]([C@@H](O[C@@H]([C@H]5O)CO)O)NC(=O)C)CO)O)CO)O)O)O)O
70679167	The molecule is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 28 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine.	CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCC(C)C)O
86289647	The molecule is a 1-acyl-2-arachidonoyl-sn-glycero-3-phospho-D-myo-inositol in which the 1-acyl group is specified as oleoyl. It derives from an oleic acid. It is a conjugate acid of a 1-oleoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol(1-).	CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC
70678583	The molecule is a precorrin carboxylic acid anion obtained by deprotonation of the carboxy groups of cobalt-precorrin-2A; major species at pH 7.3. It is a conjugate base of a cobalt-precorrin-2A.	C[C@@]\\1([C@@H](/C/2=C/C3=NC(=C(C3CC(=O)[O-])CCC(=O)[O-])CC4=C(C(=C([N-]4)/C=C\\5/[C@@]([C@@H](C(=N5)/C=C1\\[N-]2)CCC(=O)[O-])(C)CC(=O)[O-])CC(=O)[O-])CCC(=O)[O-])CCC(=O)[O-])CC(=O)[O-].[Co]
11213569	The molecule is a hydrobromide salt prepared from clobenpropit and two equivalents of hydrogen bromide. An extremely potent histamine H3 antagonist/inverse agonist (pA2 = 9.93). Also displays partial agonist activity at H4 receptors; induces eosinophil shape change with an EC50 of 3 nM. It has a role as a H3-receptor antagonist and a H4-receptor agonist. It contains a clobenpropit(2+).	C1=CC(=CC=C1CN=C(N)SCCCC2=CN=CN2)Cl.Br.Br
70813	The molecule is an organosulfur heterocyclic compound that is 1,3-thiazole which is substituted by a 3,3-dimethylallyl group at position 2 and a 2-methylbut-3-en-1-yl group at position 5. A potent inhibitor of c-Jun N-terminal kinases. It has a role as a c-Jun N-terminal kinase inhibitor. It is an organosulfur heterocyclic compound and an enyne.	C=CC#CC1=CC=C(S1)C2=CC=CS2
11322503	The molecule is benzoate ester obtained by formal condensation of the carboxy group of 2,5-dihydroxybenzoic acid with the hydroxy group of 4-hydroxybenzyl alcohol. It has a role as a metabolite. It is a benzoate ester and a member of resorcinols. It derives from a 2,5-dihydroxybenzoic acid and a 4-hydroxybenzyl alcohol.	C1=CC=C(C=C1)COC(=O)C2=C(C=CC(=C2)O)O
5706736	The molecule is the cationic form of a C7 cyanine dye having 3,3-dimethyl-1-octadecylindoleinine and 3,3-dimethyl-1-octadecylindoleinine units at each end. It has a role as a fluorochrome. It is a cyanine dye and an indolium ion.	CCCCCCCCCCCCCCCCCCN\\1C2=CC=CC=C2C(/C1=C\\C=C\\C3=[N+](C4=CC=CC=C4C3(C)C)CCCCCCCCCCCCCCCCCC)(C)C
44593871	The molecule is a cytidine derivative in which the 2-keto group on the cytosine ring is substituted by a guanidino group and an epsilon-Llysyl residue. It is a L-lysine derivative, a member of cytidines and a member of guanidines.	C1=CN(C(=NCCCCN=C(N)N)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
3538644	The molecule is a monocarboxylic acid anion that is the conjugate base of quinoline-2-carboxylic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a quinoline-2-carboxylic acid.	C1=CC=C2C(=C1)C=CC(=N2)C(=O)[O-]
51399521	The molecule is a monocarboxylic acid anion obtained by removal of a proton from the carboxy group of 1-carboxyethyl N-acetylmuramic acid. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a 1-carboxyethyl N-acetylmuramic acid.	C[C@H](C(=O)[O-])O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1O)CO)O)NC(=O)C
53262364	The molecule is a branched amino hexasaccharide comprising two fucose, two galactose, one glucosamine and one glucose unit (at the reducing end), linked as shown. It is an amino hexasaccharide and a glucosamine oligosaccharide.	C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)NC(=O)C)O[C@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)C)O)O)O)NC(=O)C)O[C@H]6[C@H]([C@H](O[C@H]([C@@H]6O)O)CO)O)CO)O)O)O
25320183	The molecule is a 2'-deoxyribonucleoside 5'-triphosphate(4-) arising from deprotonation of the triphosphate OH groups of 2'-deoxyadenosine 5'-triphosphate (dATP); major species at pH 7.3. It is a conjugate base of a dATP(3-).	C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O
86289266	The molecule is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of trans-2-undecenoyl-CoA; major species at pH 7.3. It derives from a trans-undec-2-enoate. It is a conjugate base of a trans-2-undecenoyl-CoA.	CCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O
68159338	The molecule is a 2-amino-4-hydroxy-cinnamic acid in which the double bond has E-configuration. It is a metabolite isolated from Penicillium chrysogenum. It has a role as a Penicillium metabolite.	C1=CC(=CC=C1/C=C(/C(=O)O)\\N)O
6917852	The molecule is the calcium salt of lonazolac. The dual anionic/cationic nature of the calcium salt allows for the treatment of both acute and chronic inflammatory conditions. It has a role as a non-steroidal anti-inflammatory drug and a non-narcotic analgesic. It contains a lonazolac(1-).	C1=CC=C(C=C1)N2C=C(C(=N2)C3=CC=C(C=C3)Cl)CC(=O)[O-].C1=CC=C(C=C1)N2C=C(C(=N2)C3=CC=C(C=C3)Cl)CC(=O)[O-].[Ca+2]
9860695	The molecule is an organic heterotricyclic compound that is 3H,7H-pyrano[4,3-b]chromene substituted by hydroxy groups at positions 6 and 7, a methyl group at position 3 and an oxo group at position 3. Isolated from Chaetomium funicola, it exhibits inhibitory activity against metallo-beta-lactamases. It has a role as a Chaetomium metabolite and an EC 3.5.2.6 (beta-lactamase) inhibitor. It is a member of catechols, a cyclic ether, a cyclic ketone, a monocarboxylic acid and an organic heterotricyclic compound.	CC1=CC2=C(C=N1)C(=O)C3=C(O2)C=C(C(=C3C(=O)O)O)O
23670851	The molecule is a organic salt, being the monosodium salt of 2,2'-piperazine-1,4-diylbisethanesulfonic acid (PIPES), a buffering agent. It has a role as a buffer. It contains a 2,2'-piperazine-1,4-diylbisethanesulfonate.	C1CN(CCN1CCS(=O)(=O)O)CCS(=O)(=O)[O-].[Na+]
18608320	The molecule is a branched trisaccharide derivative consisting of a disaccharide unit of beta-D-galactose and N-acetyl-beta-D-glucosamine linked (1->3) to a 2-O-ethyl-beta-D-glucose residue at the reducing end. It is an amino trisaccharide and a glucosamine oligosaccharide.	CCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O)NC(=O)C
2832487	The molecule is a member of the class of phthalimides that is phthalimide in which the hydrogens at positions 1 and 4 have been replaced by p-bromophenyl groups and in which the hydrogen at position 3 has been replaced by a 4-{[(4-bromophenyl)carbamoyl]amino}phthalimido group. It is a member of phthalimides, a member of bromobenzenes and a secondary carboxamide.	C1=CC(=CC=C1C(=O)NC2=CC=C(C=C2)Br)N3C(=O)C4=C(C3=O)C=C(C=C4)C(=O)NC5=CC=C(C=C5)Br
139600853	The molecule is a hydrochloride obtained by reaction of (R)-donepezil with one equivalent of hydrochloric acid. It has a role as a nootropic agent, an EC 3.1.1.7 (acetylcholinesterase) inhibitor and a cognitive enhancer. It contains a (R)-donepezil(1+). It is an enantiomer of a (S)-donepezil hydrochloride.	COC1=C(C=C2C(=C1)C[C@H](C2=O)CC3CC[NH+](CC3)CC4=CC=CC=C4)OC.[Cl-]
5283118	The molecule is a prostaglandin Falpha that is prostaglandin F1alpha in which the hydroxy group at position 15 has been oxidised to the corresponding ketone. It has a role as a human metabolite. It is a prostaglandins Falpha and a 15-oxo-prostaglandin F1alpha. It derives from a prostaglandin F1alpha. It is a conjugate acid of a 15-ketoprostaglandin F1alpha(1-).	CCCCCC(=O)/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1CCCCCCC(=O)O)O)O
70698323	The molecule is a branched amino pentasaccharide consisting of a linear sequence of N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl and N-acetyl-beta-D-glucosamine residues, linked (2->3), (1->4) and (1->3) respectively, to the non-terminal N-acetyl-beta-D-glucosamine residue of which is also linked (1->3) an alpha-L-fucosyl residue. It has a role as an epitope. It is an amino pentasaccharide and a glucosamine oligosaccharide.	C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)CO)O[C@H]5[C@H]([C@H](O[C@H]([C@@H]5O)O)CO)O)NC(=O)C)O)O)O
6466	The molecule is a C19-gibberellin, initially identified in Gibberella fujikuroi. It has a role as a plant metabolite. It is a conjugate acid of a gibberellin A3(1-).	C[C@@]12[C@H](C=C[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)OC2=O)O
82050	The molecule is a metal bromide salt with a Li(+) counterion. It has a role as an antimanic drug, a stabilising agent, an anti-arrhythmia drug and a fertilizer. It is a lithium salt and an inorganic bromide.	[Li+].[Br-]
25244241	The molecule is lipid IVA glycosylated with two 3-deoxy-D-manno-octulosonic acid (KDO) residues and having a (2-aminoethyl)phosphoryl group at the 7-position. It is a conjugate acid of a 7-O-[(2-aminoethyl)phosphoryl]-alpha-Kdo-(2->4)-alpha-Kdo-(2->6)-lipid IVA(5-).	CCCCCCCCCCC[C@H](CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)O)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@@]3(C[C@H]([C@H]([C@H](O3)[C@@H](CO)O)O)O[C@@]4(C[C@H]([C@H]([C@H](O4)[C@@H](CO)OP(=O)(O)OCCN)O)O)C(=O)O)C(=O)O)OP(=O)(O)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O
14274761	The molecule is a neolignan that consists of a 3-coniferyl substituted guaiacylglycerol moiety attached to (2R,6R)-2,6-dihydroxy-7-methoxy-3-phenylheptan-1-ol via a beta-glycosidic linkage. It has a role as a plant metabolite. It is a neolignan, a guaiacyl lignin, a primary alcohol, a secondary alcohol, a member of phenols and a monomethoxybenzene. It derives from a guaiacylglycerol and a coniferol.	COC1=C(C=CC(=C1)/C=C/CO)O[C@H](CO)[C@@H](C2=CC(=C(C=C2)O)OC)O
123985	The molecule is a member of the class of guanidines isolated from the culture mycelium of the fungal strain Aphanoascus fulvescens and has been shown to exhibit inhibitory activity against cathepsin B and L. It has a role as a cathepsin B inhibitor, a cathepsin L (EC 3.4.22.15) inhibitor and a fungal metabolite. It is an epoxide, a member of guanidines, a monocarboxylic acid, a member of imidazoles and a dicarboxylic acid monoamide.	CC(C)C[C@@H](C(=O)NCCCCN=C(N)N)NC(=O)[C@@H]1[C@H](O1)C(=O)O
49852400	The molecule is a branched amino trisaccharide consisting of N-acetyl-beta-D-glucosamine having beta-D-glucuronosyl and N-acetyl-beta-D-glucosaminyl residues attached at the 3- and 6-positions respectively. It is an amino trisaccharide and a glucosamine oligosaccharide.	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)NC(=O)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)O)CO)O)O
12310812	The molecule is a 2-hydroxy monocarboxylic acid that is (2S)-2-hydroxybutyric acid in which one of the methyl hydrogens at position 3 has been replaced by an indol-3-yl group (the R,S-diastereomer). It has a role as a plant metabolite. It is a 2-hydroxy monocarboxylic acid and a member of indoles. It is a conjugate acid of an indolmycenate.	C[C@H](C1=CNC2=CC=CC=C21)[C@@H](C(=O)O)O
13895495	The molecule is a monoterpenoid that is geraniol bearing an oxo substituent at position 6. It is a monoterpenoid, a member of prenols and an enal.	C/C(=C\\C=O)/CC/C=C(\\C)/CO
244872	The molecule is an alpha,omega-dicarboxylic acid that is docosane in which both terminal methyl groups have been replaced by carboxy groups. It is an alpha,omega-dicarboxylic acid and a dicarboxylic acid. It is a conjugate acid of a docosanedioate and a 1,1'-docosanedioate. It derives from a hydride of a docosane.	C(CCCCCCCCCCC(=O)O)CCCCCCCCCC(=O)O
132472315	The molecule is a docosanoid that is (7Z,10Z,12E,16Z,19Z)-docosapentaenoic acid carrying two hydroxy substituents at positions 14 and 21. An intermediate of specialised proresolving mediators. It has a role as a human xenobiotic metabolite. It is a docosanoid, a diol and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a 14(S),21-dihydroxy-(7Z,10Z,12E,16Z,19Z)-docosapentaenoate.	CC(/C=C\\C/C=C\\C[C@@H](/C=C/C=C\\C/C=C\\CCCCCC(=O)O)O)O
168718	The molecule is a hydroxybenzoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 4-hydroxybenzoic acid. It derives from a benzoyl-CoA and a 4-hydroxybenzoic acid. It is a conjugate acid of a 4-hydroxybenzoyl-CoA(4-).	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CC=C(C=C4)O)O
7058116	The molecule is an organic anion that is the dianion of eosin b diphenol. It has a role as a fluorescent dye. It is a conjugate base of an eosin b(1+).	C1=CC=C2C(=C1)C(=O)OC23C4=CC(=C(C(=C4OC5=C(C(=C(C=C35)[N+](=O)[O-])[O-])Br)Br)[O-])[N+](=O)[O-]
9546810	The molecule is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as (6Z)-octadecenoyl and (11Z)-icosenoyl respectively. It has a role as a human metabolite. It derives from a cis-vaccenic acid and a (6Z)-octadecenoic acid.	CCCCCCCCCCC/C=C\\CCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCC/C=C\\CCCCCCCCCCC
135659033	The molecule is a penicillenic acid in which the side-chain N-acyl group is benzyl. The active nucleus common to all penicillins, it may be substituted at the 1-position to form the semisynthetic penicillins, resulting in a variety of antibacterial and pharmacologic characteristics. It has a role as an allergen. It is a conjugate acid of a benzylpenicillenate.	CC(C)([C@H](C(=O)O)N=CC1=C(OC(=N1)CC2=CC=CC=C2)O)S
135398595	The molecule is a purine 2'-deoxyribonucleoside 5'-diphosphate having guanine as the nucleobase. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a purine 2'-deoxyribonucleoside 5'-diphosphate, a guanyl deoxyribonucleotide and a deoxyguanosine phosphate. It is a conjugate acid of a dGDP(3-).	C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)OP(=O)(O)O)O
11769495	The molecule is a non-proteinogenic L-alpha-amino acid that is L-alanylvaline in which the amino group at position 3 of the alanine moiety has been converted to the corresponding 2-oxo-4-methyltetrahydrofuran-3-yl derivative. It has a role as an antimetabolite, an antimicrobial agent, an EC 2.6.1.16 (glutamine--fructose-6-phosphate transaminase (isomerizing)) inhibitor and a bacterial metabolite. It is a non-proteinogenic L-alpha-amino acid, a L-alanine derivative, a L-valine derivative, a tetrahydrofuranone and a delta-lactone. It is a tautomer of an anticapsin zwitterion.	C1CC(=O)[C@H]2[C@@H]([C@@H]1C[C@@H](C(=O)O)N)O2
13984470	The molecule is a glycosyloxyflavone that is 3',5'-di-O-methyltricetin (tricin) in which the phenolic hydrogen at position 7 has been replaced by a beta-D-glucopyranosyl group. It has a role as a plant metabolite. It is a beta-D-glucoside, a dihydroxyflavone, a dimethoxyflavone, a glycosyloxyflavone, a monosaccharide derivative and a polyphenol. It derives from a 3',5'-di-O-methyltricetin.	COC1=CC(=CC(=C1O)OC)C2=CC(=O)C3=C(C=C(C=C3O2)OC4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
90659852	The molecule is a sialotriaosylceramide consisting of beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc attached to the primary hydroxy function of ceramide(d18:1/22:1(13Z)). It has a role as a mouse metabolite. It derives from a (13Z)-docosenoic acid.	CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@@]3(C[C@@H]([C@H]([C@@H](O3)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)NC(=O)CCCCCCCCCCC/C=C\\CCCCCCCC)O
16070023	The molecule is an azetidinecarboxylic acid that is the 3-azetidine derivative of L-lysine substituted at positions 2 and 6 by hydroxy groups. It has a role as a metabolite. It is an azetidinecarboxylic acid, a L-lysine derivative and a non-proteinogenic L-alpha-amino acid. It is a tautomer of a (2S,6S)-2,6-dihydroxy-3-azetidinylpropanoic acid zwitterion.	C(CN[C@@H](CCO)C(=O)O)[C@@H](C(=O)O)NCC[C@@H](C(=O)O)O
146170797	The molecule is a pteridine that is lumazine substituted with a 3-hydroxypropyl group at position 8 and a methyl group at position 6; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). It derives from a lumazine and a ribitol.	CC1=CN(C2=NC(=O)NC(=O)C2=N1)CCO
5280372	The molecule is a stilbenoid that is the beta-D-glucoside of (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ol. Isolated from the whole plants of Dendrobium candidum, it exhibits inhibitory activity against COX-1 and COX-2. It has a role as a metabolite, a cyclooxygenase 1 inhibitor and a cyclooxygenase 2 inhibitor. It is a stilbenoid, a beta-D-glucoside, a monosaccharide derivative, a monomethoxybenzene and a primary alcohol.	COC1=C(C=CC(=C1)/C=C/CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
135563708	The molecule is a member of the class of nectriapyrones that is pyran-2-one which is substituted at positions 3, 4, and 6 by methyl, methoxy, and (2E)-2-(2-hydroxyethyl)ethenyl groups, respectively. A fungal metabolite that has been induced in the rice blast fungus Pyricularia oryzae by overexpression of a polyketide synthase gene (NEC1). It has a role as a fungal metabolite. It derives from a desmethylnectriapyrone.	CC1=C(C=C(OC1=O)/C(=C/CO)/C)OC
3034394	The molecule is a labdane diterpenoid in which the labdane skeleton has double bonds at positions 8(17) and 14 and carries an S-hydroxy group at position 13. It has a role as a metabolite. It is a labdane diterpenoid and a tertiary alcohol.	C[C@]12CCCC([C@@H]1CCC(=C)[C@@H]2CC[C@](C)(C=C)O)(C)C
6992044	The molecule is a monocarboxylic acid anion that is the conjugate base of 3-(methylthio)propionic acid. It has a role as a plant metabolite. It is a conjugate base of a 3-(methylthio)propionic acid.	CSCCC(=O)[O-]
4079728	The molecule is an organosulfonate oxoanion obtained by deprotonation of the sulfo groups of lissamine fast yellow. It is a conjugate base of a lissamine fast yellow (acid form).	CC1=C(C(=O)N(N1)C2=CC(=C(C=C2Cl)S(=O)(=O)[O-])Cl)N=NC3=CC=C(C=C3)S(=O)(=O)[O-]
71581204	The molecule is a 1-octadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol in which the 2-acyl group is specified as (5Z,8Z,11Z,14Z)-icosatetraenoyl (arachidonyl). It has a role as a mouse metabolite. It is a 1-octadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol and a phosphatidylinositol(18:0/20:4). It is a conjugate acid of a 1-octadecanoyl-2-(5Z,8Z,11Z,14Z-icosatetraenoyl)-sn-glycero-3-phospho-D-myo-inositol(1-).	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC
5283833	The molecule is a 3alpha-hydroxy steroid that is cholan-24-oic acid substituted by hydroxy groups at positions 3 and 6. It has a role as a human metabolite. It is a 3alpha-hydroxy steroid and a 6beta-hydroxy steroid. It derives from a cholic acid. It is a conjugate acid of an allodeoxycholate.	C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@H](C4)O)C)O)C
92145	The molecule is a steroid ester that is progesterone in which the hydroxy group at position 20 has been converted to its acetate ester. It is a steroid ester, a 3-oxo-Delta(4) steroid and an acetate ester. It derives from a progesterone.	CC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C
136351794	The molecule is a 6-oxo monocarboxylic acid anion obtained by deprotonation of the carboxy groups of 2-hydroxy-6-(2-hydroxyphenyl)-6-oxo-cis,cis-hexa-2,4-dienoic acid. It is a 6-oxo monocarboxylic acid anion and a hydroxy monocarboxylic acid anion. It derives from a sorbate. It is a conjugate base of a 2-hydroxy-6-(2-hydroxyphenyl)-6-oxo-cis,cis-hexa-2,4-dienoate.	C1=CC=C(C(=C1)C(=O)/C=C\\C=C(/C(=O)O)\\[O-])[O-]
45266553	The molecule is an acyl-CoA(4-) that is the tetraanion of (S)-3-hydroxybutanoyl-CoA, arising from deprotonation of phosphate and diphosphate functions. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a (S)-3-hydroxyacyl-CoA(4-) and a short-chain (S)-3-hydroxy fatty acyl-CoA(4-). It is a conjugate base of a (S)-3-hydroxybutanoyl-CoA.	C[C@@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)O
71296212	The molecule is an indole alkaloid cation that is the conjugate acid of chanoclavine-I, obtained by protonation of the secondary amino group. Major species at pH 7.3 It is a conjugate acid of a chanoclavine-I.	C/C(=C\\[C@H]1[C@@H](CC2=CNC3=CC=CC1=C23)[NH2+]C)/CO
5460407	The molecule is a threonic acid. It is a conjugate acid of a L-threonate. It is an enantiomer of a D-threonic acid.	C([C@@H]([C@H](C(=O)O)O)O)O
439268	The molecule is a deoxytalose that is D-talopyranose in which the hydroxy group at position 2 has been replaced by a hydrogen.	C1[C@H]([C@@H]([C@H](OC1O)CO)O)O
57339321	The molecule is a steroid acid anion that is the conjugate base of 3-dehydro-4-carboxyzymosterol, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 3-dehydro-4-carboxyzymosterol.	C[C@H](CCC=C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CCC(=O)C4C(=O)[O-])C)C
91855404	The molecule is a trisaccharide consisting that is alpha-D-galactopyranose in which the hydroxy groups at positions 3 and 4 have been converted into the corresponding alpha-L-fucopyranosyl and beta-D-galactopyranosyl derivatives, respectively.	C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)OC[C@@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)O)O)O)O)CO)O)O)O)O
6993205	The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 2'-deoxy-2-methylthymidine 5'-monophosphate. It is a conjugate base of a 2'-deoxy-2-methylthymidine 5'-monophosphate.	CC1=CN(C(=O)NC1=O)[C@H]2CC[C@H](O2)COP(=O)([O-])[O-]
52951747	The molecule is a homoflavonoid glycoside that is ophioglonol attached to beta-D-glucopyranosyl residues at positions 7, 4' and 5' respectively via glycosidic linkages. It has been isolated from the whole plants of Ophioglossum pedunculosum. It has a role as a plant metabolite. It is a homoflavonoid glycoside, a beta-D-glucoside and a hydroxy homoflavonoid. It derives from an ophioglonol.	C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
9153	The molecule is an organic heteropentacyclic compound that is a pentacyclic hydrocarbon derivative commonly found in coal tar. It has a role as a carcinogenic agent and a mouse metabolite. It is an organic heteropentacyclic compound and a member of perylenes.	C1=CC=C2C3=C4C(=CC=C3)C5=CC=CC=C5C4=CC2=C1
15842091	The molecule is an oxo monocarboxylic acid that is oxoacetic acid substituted by a (2-ethyl-6-methylphenyl)(methoxymethyl)amino group at position 2. It has a role as an environmental contaminant, a xenobiotic and a herbicide. It is an oxo monocarboxylic acid, an ether and an aromatic amide.	CCC1=CC=CC(=C1N(COCC)C(=O)C(=O)O)C
131801254	The molecule is a tetracyclic triterpenoid that is 4,9-cyclo-9,10-secocholesta-5,24-diene substituted by methyl groups at the 9beta, 10, and 14 positions, and by a hydroxy group and an oxo group at position 1. It derives from a cucurbitadienol. It derives from a hydride of a cucurbitane.	C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3CC[C@@H](C4(C)C)O)C)C)C
262	The molecule is a glycol that is propane substituted by hydroxy groups at positions 2 and 2. It has a role as a metabolite. It derives from a hydride of an isobutane.	CC(C(C)O)O
70678695	The molecule is a linear trisaccharide derivative that consists of alpha-L-fucose, beta-D-galactose and 6-sulfated D-glucose units connected in sequence by (1->2) and (1->4) links, respectively. It has a role as an epitope. It is an oligosaccharide sulfate and a trisaccharide derivative.	C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)COS(=O)(=O)O)O)O)O)O)O
71491931	The molecule is a fumarate salt obtained by reaction of cobimetinib with one equivalent of fumaric acid. An inhibitor of mitogen-activated protein kinase that is used in combination with vemurafenib for the treatment of patients with unresectable or metastatic melanoma. It has a role as an antineoplastic agent and an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It contains a cobimetinib(1+).	C1CCN[C@@H](C1)C2(CN(C2)C(=O)C3=C(C(=C(C=C3)F)F)NC4=C(C=C(C=C4)I)F)O.C1CCN[C@@H](C1)C2(CN(C2)C(=O)C3=C(C(=C(C=C3)F)F)NC4=C(C=C(C=C4)I)F)O.C(=C/C(=O)O)\\C(=O)O
70697724	The molecule is a quassinoid isolated from Quassia indica and Quassia africana and has been shown to exhibit antimalarial and cytotoxic activities. It has a role as a metabolite, an antimalarial and an antineoplastic agent. It is a delta-lactone, a cyclic ether, an enoate ester, an enone, an organic heteropentacyclic compound, a quassinoid, a secondary alcohol, a methyl ester, an enoate ester and a secondary alpha-hydroxy ketone. It derives from a 3-methylbut-2-enoic acid and a tiglic acid.	CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)OC(=O)/C=C(\\C)/C(C)C)(OC5)C(=O)OC)O)O)C)O
7824	The molecule is a fatty acid methyl ester obtained from the formal condensation of methanol and caproic acid; a colourless liquid with a fruity odour, used in flavours for tea and chocolate, and for medical research. It has a role as an antinematodal drug, a metabolite, an antifungal agent and an epitope. It derives from a methanol and a hexanoic acid.	CCCCCC(=O)OC
6674	The molecule is a bile acid that is 5beta-cholan-24-oic acid carrying two additional oxo substituents at positions 7 and 12. It is a bile acid, a 3beta-hydroxy steroid, a 7-oxo steroid, a 12-oxo steroid, a monohydroxy-5beta-cholanic acid and an oxo-5beta-cholanic acid. It is a conjugate acid of a 7,12-dioxocholan-24-oate.	C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(C(=O)C[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CCC(=O)C4)C)C
14145	The molecule is a phenylsulfamide fungicide that is 1-phenylsulfamide in which the sulfonamide hydrogen is replaced by a dimethylaminosulfonyl group, while the hydrogen of the phenyl group is replaced by a dichloromethyl group. A broad spectrum fungicide used on fruit and vegetables, as well as in wood preservatives, it is no longer approved for use in the European Union. It has a role as an antifungal agrochemical. It is an organochlorine compound, an organofluorine compound, a member of sulfamides and a phenylsulfamide fungicide. It derives from a sulfamide.	CN(C)S(=O)(=O)N(C1=CC=CC=C1)SC(F)(Cl)Cl
45266517	The molecule is a cephalosporin carboxylic acid anion having [(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino and (2-thienyl)methyl side groups located at positions 3 and 7 respectively, formed by proton loss from the carboxy group of ceftibuten. It is a conjugate base of a ceftibuten.	CO/N=C(/C1=CSC(=N1)N)\\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=CCS3)C(=O)[O-]
126456457	The molecule is a steroid glucuronide anion that is the conjugate base of epitestosterone 17-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion, a beta-D-glucosiduronate and a monocarboxylic acid anion. It is a conjugate base of an epitestosterone 17-O-(beta-D-glucuronide).	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@H]2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)[O-])O)O)O)CCC5=CC(=O)CC[C@]35C
65679	The molecule is a member of the class of indolones that is 1,3-dihydro-2H-indol-2-one which is substituted at positions 1, 3, and 5 by methyl, sulfamoyl, and pyridin-3-yl groups, respectively. It is a potent and selective inhibitor of the enzyme Bruton's tyrosine kinase, a key signalling node in B-cell activation and survival. It has a role as an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor and an antineoplastic agent. It is a member of indolones, a sulfonamide, a member of pyridines and an organic heterotricyclic compound.	CN1C2=C(C3=CC=CC=C3S1(=O)=O)OC(=O)N(C2=O)C4=CC=CC=N4
129626762	The molecule is a phosphatidylcholine 13:0 in which both acyl groups are specified as heptanoyl. It has a role as a detergent. It derives from a heptanoic acid.	CCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC
9966861	The molecule is a HETE that consists of (5Z,8Z,11Z,13E)-icosa-5,8,11,13-tetraenoic acid bearing a hydroxy substituent at position 15. It has a role as a metabolite. It is a conjugate acid of a 15-HETE(1-).	CCCCCC(/C=C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O)O
46878496	The molecule is the organophosphate oxoanion of overall charge -4 formed from undecaprenyldiphospho-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-L-lysyl-D-alanyl-D-alanine at pH 7.3. It is a conjugate base of an undecaprenyldiphospho-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-L-lysyl-D-alanyl-D-alanine.	C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)[O-])C(=O)[O-])NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)NC(=O)C
1796510	The molecule is the (3R)-enantiomer of nipecotic acid. It is a nipecotic acid and a (3R)-alpha-amino acid. It is an enantiomer of a (3S)-nipecotic acid. It is a tautomer of a (R)-nipecotate.	C1C[C@H](CNC1)C(=O)O
15558376	The molecule is a 3beta-hydroxy steroid, a 14beta-hydroxy steroid, a 5beta-hydroxy steroid, a 16beta-hydroxy steroid, a 12beta-hydroxy steroid and a steroid aldehyde. It derives from a 5beta-cardanolide.	C[C@]12CC[C@H]3[C@H]([C@]1(C[C@@H]([C@@H]2C4=CC(=O)OC4)O)O)CC[C@H]5[C@@]3(CC[C@@H](C5)O)C=O
642376	The molecule is a member of the class of 2-benzofurans that is 2-benzofuran-1(3H)-one with a butylidene group at position 3. It has been isolated from the mycelium of Penicillium chrysogenum. It has a role as a metabolite and a Penicillium metabolite. It is a member of 2-benzofurans and a gamma-lactone.	CCC/C=C\\1/C2=CC=CC=C2C(=O)O1
5312802	The molecule is an (omega-1)-hydroxy fatty acid that is (2E)-non-2-enoic acid in which the hydrogen at the 8-pro-R position is replaced by a hydroxy group. It is a medium-chain fatty acid, an (omega-1)-hydroxy fatty acid, an alpha,beta-unsaturated monocarboxylic acid and a hydroxy monounsaturated fatty acid.	C[C@H](CCCCC/C=C/C(=O)O)O
572	The molecule is a member of the class of hydroxypyridines that is N-hydroxypyridine-2-carboxylic acid in which the hydrogen at position 3 has been replaced by a phosphonomethyl group. It is a member of hydroxypyridines, a monocarboxylic acid and a member of phosphonic acids.	C(CN(C=O)O)CP(=O)(O)O
10052850	The molecule is a fatty acid derivative isolated from the fermentation broth of Alcaligenes sp. YL-02632S. It is an antibiotic with antibacterial activity. It has a role as an antibacterial agent, an antimicrobial agent and a bacterial metabolite. It is a carbamate ester, a fatty acid derivative, a monocarboxylic acid and a monocarboxylic acid amide.	CC(C/C=C/C=C\\CCC(=C)CC(C)C/C(=C/C(=O)O)/C)CC(=O)CC(CNC(=O)CC(C)OC(=O)N)O
716315	The molecule is a non-proteinogenic L-alpha-amino acid that is L-phenylalanine in which one of the meta-hydrogens of the phenyl group has been replaced by a fluorine. It is a fluoroamino acid, a non-proteinogenic L-alpha-amino acid and a L-phenylalanine derivative.	C1=CC(=CC(=C1)F)C[C@@H](C(=O)O)N
50986247	The molecule is a polyprenylhydroquinone in which the polyprenyl substituent is nonaprenyl at C-2; an additional methoxy group is also present at C-6. It is a 2-methoxy-6-all-trans-polyprenylhydroquinone and a member of hydroquinones.	CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C(=CC(=C1)O)OC)O)/C)/C)/C)/C)/C)/C)/C)/C)C
12407	The molecule is a straight-chain alkane with 26 carbon atoms. It has a role as a volatile oil component and a plant metabolite.	CCCCCCCCCCCCCCCCCCCCCCCCCC
5312827	The molecule is an (omega-1)-hydroxy fatty acid that is nonanoic acid in which the 8-pro-R hydrogen is replaced by a hydroxy group. It is a medium-chain fatty acid and an (omega-1)-hydroxy fatty acid. It derives from a nonanoic acid.	C[C@H](CCCCCCC(=O)O)O
6161490	The molecule is a straight-chain fatty acid that is tridecanoic acid with a double bond at position 12. It has a role as a metabolite. It is a long-chain fatty acid, a straight-chain fatty acid and an octadecenoic acid.	CCCC/C=C/CCCCCCCCCCCC(=O)O
9576089	The molecule is a sulfoxide that is L-cysteine in which the hydrogen attached to the sulfur has been replaced by a 4-methylene group. It has a role as a plant metabolite, an antioxidant, an antimicrobial agent, a cardioprotective agent and a neuroprotective agent. It is a sulfoxide, a L-cysteine derivative and a non-proteinogenic L-alpha-amino acid. It is a tautomer of an alliin zwitterion.	C=CC[S@](=O)C[C@@H](C(=O)O)N
25243884	The molecule is a phenolate anion that results from the removal of a proton from the hydroxy group at position 7 of gossypetin. It is a conjugate base of a gossypetin.	C1=CC(=C(C=C1O)[O-])C2=COC3=CC(=CC(=C3C2=O)O)O
91828241	The molecule is the amino hexadecasaccharide obtained when four molecules of the repeating tetrasacchride unit from Shigella dysenteriae O-specific polysaccharide are joined via alpha-(1->3) linkages. It has a role as a hapten.	C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)NC(=O)C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O[C@@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@H]([C@@H]([C@@H]([C@@H](O9)C)O)O)O)O)NC(=O)C)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O[C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)C)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O)O
5460862	The molecule is an alpha-amino-acid cation that is the conjugate acid of glutamine, arising from protonation of the amino group. It is a conjugate acid of a glutamine.	C(CC(=O)N)C(C(=O)O)[NH3+]
66643700	The molecule is an L-tyrosine derivative that is L-tyrosine in which one of the hydrogens attached to the amino group has been replaced by a sulfo group. It is a L-tyrosine derivative and a N-sulfonylcarboxamide.	C1=CC(=CC=C1C[C@@H](C(=O)O)NS(=O)(=O)O)O
192372	The molecule is an abietane diterpenoid with formula C21H28O3, originally isolated from Tripterygium wilfordii and Tripterygium hypoglaucum. It has a role as a plant metabolite. It is an abietane diterpenoid, an alpha,beta-unsaturated monocarboxylic acid, a carbotricyclic compound, a tricyclic diterpenoid and an ether.	CC1=C(CCC2(C1CCC3=C2C=CC(=C3OC)C(C)C)C)C(=O)O
227	The molecule is an aminobenzoic acid that is benzoic acid substituted at position 2 by an amino group. It has a role as a human metabolite, a mouse metabolite and an algal metabolite. It is a conjugate acid of an anthranilate.	C1=CC=C(C(=C1)C(=O)O)N
6857436	The molecule is a sesquiterpenoid isolated from the marine sponge Acanthodendrilla sp. It exhibits cytotoxicity against murine leukemia cells. It has a role as a metabolite and an antineoplastic agent. It is a sesquiterpenoid, an organic heterobicyclic compound, a member of phenols and a secondary alcohol.	CC(=CCC/C(=C/CC/C(=C/CC[C@@]1(CCC2=C(O1)C=CC(=C2)O)C)/C)/C)C
10747577	The molecule is a myo-inositol pentakisphosphate that consists of myo-inositol having the five phospho groups located at positions 1, 2, 4, 5 and 6 as well as a diphospho group at position 3. It is a myo-inositol pentakisphosphate and a diphosphoinositol polyphosphate. It derives from a myo-inositol. It is a conjugate acid of a 3-diphospho-1D-myo-inositol 1,2,4,5,6-pentakisphosphate(13-).	[C@H]1([C@@H](C([C@H]([C@@H](C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O
6119	The molecule is a leucine derivative in which one of its methyl groups is replaced by hydrogen. It is a leucine derivative, an alpha-amino acid and a monocarboxylic acid.	CC(C)(C(=O)O)N
176947	The molecule is a malonamic acid derivative having a 3,4-dichlorophenyl group attached to the nitrogen. It derives from a malonamic acid. It is a conjugate acid of a N-(3,4-dichlorophenyl)malonamate.	C1=CC(=C(C=C1NC(=O)CC(=O)O)Cl)Cl
13918522	The molecule is a pentacyclic triterpenoid that is olean-12-ene substituted by hydroxy groups at positions 3 and 23. It has a role as a plant metabolite. It is a pentacyclic triterpenoid and a diol. It derives from a hydride of an oleanane.	C[C@@]12CC[C@@]3(C(=C[C@H]([C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)O)[C@@H]1CC(CC2)(C)C)C
11029802	The molecule is a non-proteinogenic L-alpha-amino acid that is L-alanine in which the methyl group is replaced by a 1,2-dihydroxypropyl group. It has a role as a plant metabolite. It is a dihydroxy monocarboxylic acid and a non-proteinogenic L-alpha-amino acid. It derives from a L-alanine.	C[C@H]1C[C@]1(C(=O)O)N
4149208	The molecule is a fatty acid anion 12:0 that is the conjugate base of dodecanoic acid. It has a role as a human metabolite. It is a fatty acid anion 12:0 and a medium-chain fatty acid anion. It is a conjugate base of a dodecanoic acid.	CCCCCCCCCCCC(=O)[O-]
6436604	The molecule is a member of the class of triazoles that is 4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol substituted at position 1 by a 4-chlorophenyl group. It is a member of triazoles, an olefinic compound, a secondary alcohol and a member of monochlorobenzenes.	CC(C)(C)C(/C(=C\\C1=CC=C(C=C1)Cl)/N2C=NC=N2)O
121232639	The molecule is a beta-D-galactosyl-(1<->1')-N-acylsphinganine in which the acyl group specified is (15Z)-tetracosenoyl. It has a role as a mouse metabolite. It derives from a (15Z)-tetracosenoic acid.	CCCCCCCCCCCCCCC[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCCCCCCCC/C=C\\CCCCCCCC)O
161359	The molecule is a member of the class of indoles that is 1-methylindole carrying additional phosphoryloxy and 3-aminopropyl substituents at positions 3 and 4 respectively. It has a role as a bacterial metabolite. It is an aryl phosphate, a member of indoles and a secondary amino compound. It is a conjugate acid of a baeocystin(1-).	CNCCC1=CNC2=C1C(=CC=C2)OP(=O)(O)O
51351663	The molecule is a butan-4-olide having a 2-[(4-methylphenylsulfonyl)oxy]ethyl group at the 3-position and two methyl substituents at the 5-position. It is a butan-4-olide and a benzenesulfonate ester.	CC1=CC=C(C=C1)S(=O)(=O)OCCC2CC(OC2=O)(C)C
25034673	The molecule is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1 and 8, a methoxy group at position 2 and a methyl group at position 6. It has been isolated from Chaetomium globosum.( Compound class : xanthenone) It has a role as a Chaetomium metabolite. It is a polyphenol, an aromatic ether and a member of xanthones.	CC1=CC(=C2C(=C1)OC3=CC(=CC(=C3C2=O)O)OC)O
121232669	The molecule is an N-acylglycinate that is the conjugate base of N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]glycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]glycine.	CCCCC/C=C\\C[C@@H](/C=C/C=C\\C/C=C\\CCCC(=O)NCC(=O)[O-])OO
5280551	The molecule is a hydroxyisoflavone that is daidzein in which the phenolic hydrogen at position 2' has been replaced by a methyl group. It has a role as a phytoestrogen, a ligand, an EC 2.7.7.7 (DNA-directed DNA polymerase) inhibitor and an antineoplastic agent. It is a hydroxyisoflavone and a methoxyisoflavone. It derives from a daidzein.	COC1=CC(=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O)O
122164823	The molecule is a glycoside that consists of butyl beta-D-galactoside having a sulfo group at the 3-position and a pentyl group at the 6-position. It is a glycoside and an oligosaccharide sulfate.	CCCCCOC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)OS(=O)(=O)O)O)O
45480569	The molecule is a branched amino tetrasaccharide consisting of an N-acetyl-beta-D-glucosamine residue at the reducing end with an alpha-L-fucosyl residue attached at the 3-position and an alpha-L-fucosyl-(1->2)-beta-D-galactosyl moiety attached at the 4-position. A cancer-associated tetrasaccharide antigen which constitutes the core structure recognised by therapeutic antibody BR96. Conformational restriction around the GlcNAc residue is a key feature of its structure. It has a role as an antigen and an epitope.	C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O[C@H]4[C@H]([C@@H]([C@@H]([C@@H](O4)C)O)O)O)NC(=O)C)O)CO)O)O)O
5281758	The molecule is a member of the class of phenols that is phenol substituted by methoxy groups at positions 2, 4 and 5 and a prop-2-en-1-yl group at position 6. It has been isolated from the stems of Combretum griffithii. It has a role as a metabolite and a plant metabolite. It is a member of phenols and an aromatic ether.	C/C=C\\C1=CC(=C(C=C1OC)OC)OC
25246220	The molecule is a nucleotide-sugar oxoanion resulting from the removal of two protons from the diphosphate group of UDP-beta-L-arabinopyranose It is a conjugate base of an UDP-beta-L-arabinopyranose.	C1[C@@H]([C@@H]([C@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)O)O)O
9547521	The molecule is a hydroxycalciol that is calciol with an additional hydroxy group at C-1, an acetoxy group at C-18 and a methyl group at C-19. It has a role as a metabolite. It is a hydroxycalciol, a diol and a member of D3 vitamins.	C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C/3\\C[C@H](C[C@@H](C3=C)O)O)COC(=O)C
9931715	The molecule is a butan-4-olide that is (-)-pluviatolide bearing an additional hydroxy substituent at position 5 (adjacent to the two methoxy groups). It has a role as a plant metabolite. It is a member of benzodioxoles, a butan-4-olide, a lignan, a dimethoxybenzene and a member of phenols. It derives from a (-)-pluviatolide.	COC1=CC(=CC(=C1OC)OC)[C@H]([C@@H]2[C@H](COC2=O)CC3=CC4=C(C=C3)OCO4)O
44256593	The molecule is an O-acyl-L-carnitine in which the acyl group is specified as hexadecanedioyl. It derives from a hexadecanedioic acid. It is a conjugate acid of an O-hexadecanedioyl-L-carnitine(1-).	C[N+](C)(C)C[C@@H](CC(=O)[O-])OC(=O)CCCCCCCCCCCCCCC(=O)O
138756230	The molecule is a glycoside that consists of a branched hexadecasaccharide derivative consisting of a linear tetrasaccharide unit of D-glucose residues linked sequentially alpha(1->3), alpha(1->6) and alpha(1->6), to the residue at the reducing end is linked alpha(1->3) a linear trisaccharide unit of D-glucose, D-mannose and N-azido-5-aminopentylgalactosamine residues linked sequentially alpha(1->2) and alpha(1->3), with the N-azido-5-aminopentylgalactosamine residue at the reducing end also carrying an alpha(1->2)-D-mannosyl-(1->6)-alpha-D-mannosyl unit. It is a glycoside and an azide.	C(CCCO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O[C@@H]6[C@H]([C@@H]([C@H](O6)CO[C@@H]7[C@H]([C@@H]([C@H](O7)CO[C@@H]8[C@H]([C@@H]([C@H](O8)CO[C@@H]9[C@H]([C@@H]([C@H](O9)CO)O)O)O[C@@H]1[C@H]([C@@H]([C@H](O1)CO[C@@H]1[C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O)O)O)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O)O)O)CCN=[N+]=[N-]
132274128	The molecule is an amino oligosaccharide that is a branched tetradecasaccharide derivative comprising N-glycoloylneuraminic acid, D-galactose, N-acetyl-D-glucosamine and D-mannoseD residues linked as shown. It constitutes the N-glycan moiety in bovine thyroglobulin. It is an amino oligosaccharide, a glucosamine oligosaccharide and a N-glycan derivative.	CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)OC[C@@H]4[C@H]([C@@H]([C@@H]([C@H](O4)OC[C@@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)NC(=O)C)O[C@@H]7[C@H](O[C@H]([C@@H]([C@H]7O)NC(=O)C)O)CO)CO)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)NC(=O)C)O)CO)CO)O)O
4075158	The molecule is a long-chain fatty acid anion resulting from the removal of a proton from the carboxy group of tetradecanoic acid (myristic acid). It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a long-chain fatty acid anion, a fatty acid anion 14:0 and a straight-chain saturated fatty acid anion. It is a conjugate base of a tetradecanoic acid.	CCCCCCCCCCCCCC(=O)[O-]
309	The molecule is a tricarboxylic acid that is ethane-1,2-dicarboxylic acid bearing a carboxymethylene group at position 3. It has a role as a human metabolite and an algal metabolite. It is a conjugate acid of an aconitate(3-).	C(C(=CC(=O)O)C(=O)O)C(=O)O
17592	The molecule is a carbamate ester that consists of 2,3,6-trimethylphenol carrying an O-(N-methylcarbamoyl) group. One of two constituents of trimethacarb. It has a role as an agrochemical and an insecticide. It derives from a 2,3,6-trimethylphenol.	CC1=CC(=CC(=C1C)C)OC(=O)NC
25171912	The molecule is a sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with caprylic acid, and at the 3-position with (2E,4S,6S,8S)-2,4,6,8-tetramethyltetracos-2-enoic acid. It is a sulfoglycolipid and a polyacyl alpha,alpha-trehalose derivative. It derives from an alpha,alpha-trehalose.	CCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)/C=C(\\C)/C(=O)O[C@H]1[C@@H]([C@H](O[C@@H]([C@@H]1OC(=O)CCCCCCC)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OS(=O)(=O)O)CO)O
91858192	The molecule is an amino trisaccharide consisting of a beta-D-mannopyranose residue and two 2-acetamido-2-deoxy-beta-D-glucopyranose residues joined in sequence by (1->4) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from a beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc.	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@H](OC([C@@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O)CO)O)CO)O)O
900	The molecule is a hexosamine phosphate that is the 1-O-phosphono derivative of N-acetyl-D-hexosamine. It derives from a D-hexosamine. It is a conjugate acid of a N-acetyl-D-hexosamine 1-phosphate(2-).	CC(=O)NC1C(C(C(OC1OP(=O)(O)O)CO)O)O
50897	The molecule is a carboxylic ester resulting from the formal condensation of the carboxy group of 2-[4-(5-trifluoropyridin-2-yl)phenoxy]propanoic acid with the hydroxy group of butanol. It is a carboxylic ester, an aromatic ether, a member of pyridines and an organofluorine compound.	CCCCOC(=O)C(C)OC1=CC=C(C=C1)OC2=NC=C(C=C2)C(F)(F)F
5283662	The molecule is a cholestanoid that is 5alpha-cholestane which contains a double bond between positions 5 and 6, and in which the hydrogen at the 3beta position is replaced by a hydroxy group. It is a cholestanoid, a 3beta-sterol and a Delta(5)-sterol. It derives from a hydride of a 5alpha-cholestane.	C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C
5375048	The molecule is an alpha,beta-unsaturated monocarboxylic acid that is acrylic acid in which one of the hydrogens at position 3 is replaced by an indol-3-yl group (the trans-isomer). It has a role as a plant metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and a member of indoles. It derives from an acrylic acid. It is a conjugate acid of a 3-indoleacrylate.	C1=CC=C2C(=C1)C(=CN2)/C=C/C(=O)O
439436	The molecule is the N-methyl derivative of ethanolamine phosphate. It has a role as a mouse metabolite. It derives from an ethanolamine phosphate and a N-methylethanolamine. It is a conjugate acid of a N-methylethanolamine phosphate(1-).	CNCCOP(=O)(O)O
5282409	The molecule is the maleic acid salt of clemastine. It is an ethanolamine-type antihistamine, used as its maleate salt for treating hay fever, as well as mild cases of Parkinson's disease. It has a role as a H1-receptor antagonist, an anti-allergic agent, a muscarinic antagonist and an antiparkinson drug. It contains a clemastine.	CN(C)CCOC(C1=CC=C(C=C1)Cl)C2=CC=CC=N2.C(=C\\C(=O)O)\\C(=O)O
11757884	The molecule is a steroid glucosiduronic acid that is calcidiol in which the hydroxy hydrogen at position 25 has been replaced by a beta-D-glucuronyl residue. It has a role as a human xenobiotic metabolite. It is a steroid glucosiduronic acid, a member of D3 vitamins and a beta-D-glucosiduronic acid. It derives from a calcidiol. It is a conjugate acid of a calcidiol 25-O-(beta-D-glucuronate).	C[C@H](CCCC(C)(C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)[C@H]2CC[C@@H]\\3[C@@]2(CCC/C3=C\\C=C/4\\C[C@H](CCC4=C)O)C
92827	The molecule is a C21-steroid that is pregnenolone with a double bond between positions 11 and 12. It is a C21-steroid, a 17alpha-hydroxy steroid, a 16beta-hydroxy steroid, a 3-oxo-Delta(4) steroid and a tertiary alpha-hydroxy ketone. It derives from a pregnenolone. It derives from a hydride of a pregnane.	CC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C)O
86289836	The molecule is an (omega-1)-hydroxy fatty acid that is (15R)-15-hydroxypalmitic acid ((15R)-15-hydroxyhexadecanoic acid) in which the 3-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a 3-hydroxy carboxylic acid, a dihydroxy monocarboxylic acid and a long-chain fatty acid. It derives from a (15R)-15-hydroxypalmitic acid.	C[C@H](CCCCCCCCCCC[C@H](CC(=O)O)O)O
16115401	The molecule is a eighteen-membered homodetic cyclic peptide which is isolated from Oscillatoria sp. and exhibits antimalarial activity against the W2 chloroquine-resistant strain of the malarial parasite, Plasmodium falciparum. It has a role as a metabolite and an antimalarial. It is a homodetic cyclic peptide, a macrocycle, a member of 1,3-thiazoles, a member of 1,3-oxazoles and a secondary alcohol.	C[C@@H]1C2=NC(=C(O2)C)C(=O)N[C@@H](C3=NC(=CS3)C(=O)N[C@@H](C4=NC(=CS4)C(=O)N1)C(C)C)[C@@H](C)O
25244784	The molecule is a hydroxy polyunsaturated fatty acid anion that is the conjugate base of (6E,8Z,10E,14Z,17Z)-13,16-dihydroxydocosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy polyunsaturated fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a (6E,8Z,10E,14Z,17Z)-13,16-dihydroxydocosapentaenoic acid.	CC/C=C\\C/C=C\\CCC/C=C/C=C/C=C\\CCCC(=O)[O-]
10473054	The molecule is a carbopolycyclic compound that is 3,4-dihydrotetraphene-1,7,12(2H)-trione substituted by a hydroxy group at position 8, a methoxy group at position 6 and an ethyl group at position 3 (the S stereoisomer). It is isolated from the culture broth of Nocardia brasiliensis and exhibits antibacterial activity against Gram-positive bacteria. It is also active against the multiple drug-resistant P388/ADR tumour cells. It has a role as a metabolite, an antibacterial agent and an antimicrobial agent. It is a carbopolycyclic compound, a member of p-quinones and an aromatic ether.	CC[C@H]1CC2=CC(=C3C(=C2C(=O)C1)C(=O)C4=C(C3=O)C(=CC=C4)OC)O
11339376	The molecule is a hydroxypolyether that is octadecaethylene glycol in which one of the terminal hydroxy functions is methylated. It derives from an octadecaethylene glycol.	COCCOCCOCCOCCOCCOCCOCCOCCOCCO
148386	The molecule is a phthalic acid monoester resulting from the condensation of one of the carboxy groups of phthalic acid with the hydroxy group of 4-(hydroxymethyl)pentanoic acid. It has a role as a human xenobiotic metabolite and a human urinary metabolite. It is a dicarboxylic acid and a phthalic acid monoester.	CCC(CCCC(=O)O)COC(=O)C1=CC=CC=C1C(=O)O
50906608	The molecule is an aminoglycoside consisting of 4,6-dideoxy-4-(2-hydroxypropanamido)-3-C-methyl-alpha-L-glucopyranose having a methoxy group at the 2-position. It derives from a beta-D-glucose.	C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)OC)O)NC(=O)CC(C)(C)O
3246853	The molecule is a prostaglandins Falpha that is prostaglandin F2alpha in which the carboxy group at position 15 has been oxidised to the corresponding carboxylic acid and in which the methyl group has been oxidised to the corresponding carboxylic acid. It has a role as a metabolite. It is a prostaglandins Falpha and a dicarboxylic acid. It derives from a prostaglandin F2alpha.	C1[C@H]([C@@H]([C@H]([C@H]1O)CCC(=O)O)CCC(=O)CCCCC(=O)O)O
71464674	The molecule is a tetrapeptide composed of L-aspartic acid, L-leucine, L-valine and L-isoleucine units joined in sequence. It has a role as a metabolite.	CC(C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)[C@H](CC(=O)O)N
56601862	The molecule is a triterpenoid saponin that is olean-12-en-28-al substituted by a beta-D-glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->4)]-alpha-L-arabinopyranosyl residue at position 3 and an oxo group at position 16. It has been isolated from the aerial parts of Lysimachia clethroides. It has a role as a plant metabolite. It is a triterpenoid saponin, a pentacyclic triterpenoid, a trisaccharide derivative and an aldehyde. It derives from a hydride of an oleanane.	C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC(=O)[C@H]4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C=O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@H](CO6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O
91666374	The molecule is a CDP-diacylglycerol in which the phosphatidyl acyl groups at positions 1 and 2 are specified as stearoyl and arachidonoyl respectively. It has a role as a human metabolite. It derives from an octadecanoic acid and an arachidonic acid. It is a conjugate acid of a CDP-1-stearoyl-2-arachidonoyl-sn-glycerol(2-).	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC
25217850	The molecule is a tripeptide composed of L-glutamine, L-aspartic acid and L-arginine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-glutamine, a L-aspartic acid and a L-arginine.	C(C[C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC(=O)O)N)CN=C(N)N
11236201	The molecule is a 3-[2-chloro-4-(methylsulfonyl)benzoyl]-4-(phenylthio)bicyclo[3.2.1]oct-3-en-2-one that has configuration 1S,5R. The proherbicide benzobicyclon is a racemate consisting of equimolar amounts of this compound and its enantiomer. It is an enantiomer of a (1R,5S)-benzobicyclon.	CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2=C(C3CCC(C3)C2=O)SC4=CC=CC=C4)Cl
46907870	The molecule is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the 1- and 2-acyl groups are specified as palmitoyl and azelaoyl respectively. It is a conjugate acid of a 1-palmitoyl-2-azelaoyl-sn-glycero-3-phosphocholine(1-).	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC(=O)O
10241	The molecule is a naphthoquinone that is naphthalene-1,4-dione substituted by a methylene group at position 2. It is a member of naphthalenes and a naphthoquinone.	C1=CC=C2C(=C1)C3=CC=CC=C3C2=O
53262299	The molecule is a nucleotide-sugar oxoanion arising from deprotonation of the carboxy and diphosphate OH groups as well as protonation of the amino group of UDP-2-acetamido-3-ammonio-2,3-dideoxy-alpha-D-glucuronate; major species at pH 7.3. It is a conjugate base of an UDP-2-acetamido-3-amino-2,3-dideoxy-alpha-D-glucuronic acid.	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)C(=O)[O-])O)[NH3+]
442431	The molecule is a disaccharide derivative that is (S)-naringenin substituted by a 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It has a role as a plant metabolite. It is a disaccharide derivative, a dihydroxyflavanone, a (2S)-flavan-4-one, a member of 4'-hydroxyflavanones and a neohesperidoside. It derives from a (S)-naringenin.	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC=C(C=C5)O)O)O)O)O)O)O)O
5364778	The molecule is a fatty acid ethyl ester of 4-octenoic acid. It has a role as a metabolite. It derives from a 4-octenoic acid.	CCC/C=C/C(=O)OCC
70679223	The molecule is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 28 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.	CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O
102571772	The molecule is a docosanoid anion that is the conjugate base of 13(R)-HDoHE, arising from deprotonation of the carboxylic acid group; major species at pH 7.3. It has a role as an anti-inflammatory agent, a human xenobiotic metabolite and a mouse metabolite. It is a docosanoid anion, a hydroxy polyunsaturated fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a 13(R)-HDoHE.	CC/C=C\\C/C=C\\C=C\\[C@@H](C/C=C\\C/C=C\\CCCCCC(=O)[O-])O
19099096	The molecule is a wax ester obtained by the formal condensation of palmityl alcohol with margaric acid. It is a wax ester and a hexadecanoate ester. It derives from a hexadecan-1-ol.	CCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCC
441490	The molecule is a ketone that is nonadecane substituted by an oxo group at position 1. It has a role as a plant metabolite. It derives from a hydride of a nonadecane.	CCCCCCCCCCCCCCCCCCCC(=O)CCCCCCCCC
10507084	The molecule is a disaccharide derivative consisting of two 6-sulfated beta-D-glucose residues linked (1->4). It is a disaccharide derivative, an oligosaccharide sulfate and a methyl glycoside. It is a conjugate acid of an alpha-D-Glcp6S-(1->4)-beta-D-Glcp6SOMe(2-).	CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COS(=O)(=O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COS(=O)(=O)O)O)O)O)O)O
70788977	The molecule is alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc in which the anomeric configuration of the reducing-end N-acetylglucosamine residue is beta. It has a role as an epitope.	CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O)COS(=O)(=O)O)O)O)O)O
14647435	The molecule is a branched amino pentasaccharide consisting of a linear sequence of two alpha-sialyl residues, a beta-D-galactosyl residue and an N-acetyl-beta-D-glucosamine residue linked respectively (2->8), (2->8) and (1->4), to the galactosyl residue of which is also linked (1->4) an N-acetyl-beta-D-glucosaminyl residue. It is the carbohydrate portion of ganglioside GD1b. It is an amino pentasaccharide and an amino oligosaccharide.	CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O[C@@]2(C[C@@H]([C@H]([C@@H](O2)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)(C(=O)O)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@@H]3O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)NC(=O)C)CO)O[C@@H]5[C@H](OC([C@@H]([C@H]5O)O)O)CO)O)O
24889972	The molecule is a tripeptide composed of L-lysine, L-aspartic acid and L-tyrosine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-lysine, a L-aspartic acid and a L-tyrosine.	C1=CC(=CC=C1C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)N)O
25058784	The molecule is a chondramide that is chondramide A in which the hydrogen at position 2 of the beta-tyrosine residue is replaced by a methoxy group. It is produced by strains of the myxobacterium, Chondromyces crocatus. It has a role as a bacterial metabolite and an antineoplastic agent. It is a chondramide, a member of indoles and a member of phenols.	C[C@H]1C/C(=C/[C@H]([C@H](OC(=O)C[C@@H](NC(=O)[C@H](N(C(=O)[C@@H](NC1=O)C)C)CC2=CNC3=CC=CC=C32)C4=CC=C(C=C4)O)C)C)/C
5460350	The molecule is a hydroxy monocarboxylic acid anion that is the conjugate base of (3,4-dihydroxyphenyl)acetic acid; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a (3,4-dihydroxyphenyl)acetic acid.	C1=CC(=C(C=C1CC(=O)[O-])O)O
441257	The molecule is an isoquinoline alkaloid consisting of beta-D-glucose having a (2R,3R,4R)-3-ethenyl-4-{[(1R)-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolinium-1-yl]methyl}-5-(methoxycarbonyl)-3,4-dihydro-2H-pyran-2-yl group attached at the anomeric centre. It is an isoquinoline alkaloid, a beta-D-glucoside and a methyl ester. It is a conjugate base of a deacetylisoipecoside(1+).	COC(=O)C1=CO[C@H]([C@@H]([C@@H]1C[C@H]2C3=CC(=C(C=C3CCN2)O)O)C=C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
72193705	The molecule is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosaheptaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosaheptaenoyl-CoA.	CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O
25201364	The molecule is an organic anion obtained by selective deprotonation of the 7-hydroxy group of kaempferol 3-O-beta-D-galactoside; major species at pH 7.3. It is a conjugate base of a kaempferol 3-O-beta-D-galactoside.	C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)[O-])O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O
4478249	The molecule is a member of the class of MES that is morpholine substituted by a 2-sulfonatoethyl group at the nitrogen atom. It is an organosulfonic acid and a member of MES. It is a conjugate acid of a 2-(N-morpholino)ethanesulfonate. It is a tautomer of a 2-(N-morpholino)ethanesulfonic acid.	C1COCC[NH+]1CCS(=O)(=O)[O-]
439357	The molecule is a D-galactopyranose having an alpha-configuration at the anomeric centre. It has a role as a human metabolite and an Escherichia coli metabolite. It is a D-galactose and an alpha-D-galactose.	C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O
3083016	The molecule is an oligopeptide comprising of eight amino acids with sequence L-Ile-L-Ala-L-Arg-L-Arg-L-His-L-Pro-L-Tyr-L-Phe-L-Leu. It was originally isolated from pepsin-treated human plasma and shares some sequence homology with the C-terminal end of neurotensin. It has a role as a human metabolite and a histamine releasing agent. It is a conjugate base of a kinetensin(1+).	CC[C@H](C)[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)O)N
439460	The molecule is a proton-exchange tautomer of 3-hydroxy-N(6),N(6),N(6)-trimethyl-L-lysine having an anionic carboxy group and a protonated amino group. It is a proton-exchange tautomer and a quaternary ammonium ion. It is a tautomer of a 3-hydroxy-N(6),N(6),N(6)-trimethyl-L-lysine.	C[N+](C)(C)CCCC([C@@H](C(=O)O)N)O
91859299	The molecule is a glycosylfucose consisting of beta-D-galactopyranose and alpha-L-fucopyranose residues joined in sequence by a (1->2) glycosidic bond. It derives from an alpha-L-fucose and a beta-D-galactose.	C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O)CO)O)O)O
65728	The molecule is a 3beta-sterol having the structure of 5alpha-cholestane with a hydroxy group at the 3beta-position. It has a role as a human metabolite and a mouse metabolite. It derives from a hydride of a 5alpha-cholestane.	C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C
447715	The molecule is a dihydroxy-5beta-cholanic acid that is (5beta)-cholan-24-oic acid substituted by hydroxy groups at positions 6 and 7 respectively (the 6alpha,7alpha-stereoisomer). It is a bile acid, a dihydroxy-5beta-cholanic acid, a 6alpha-hydroxy steroid and a 7alpha-hydroxy steroid.	CC[C@@H]1[C@@H]2C[C@@H](CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3[C@@H]1O)CC[C@@H]4[C@H](C)CCC(=O)O)C)C)O
656671	The molecule is an inorganic sodium salt that is the disodium salt of dithionic acid. It has a role as a mutagen and a reducing agent. It contains a dithionate(2-).	[O-]S(=O)S(=O)(=O)[O-].[Na+].[Na+]
4711697	The molecule is an indol-3-yl carboxylic acid that is indole-3-acetic acid in which the indole ring is substituted at positions 1, 2 and 5 by p-chlorobenzoyl, methoxy, and carboxymethyl groups, respectively. A non-steroidal anti-inflammatory drug, it is used in the treatment of musculoskeletal and joint disorders including osteoarthritis, rheumatoid arthritis, gout, bursitis and tendinitis. It has a role as an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor, an analgesic, a gout suppressant, a non-steroidal anti-inflammatory drug and a drug allergen. It is an indol-3-yl carboxylic acid, a monocarboxylic acid, a member of monochlorobenzenes, an aromatic ether and a N-acylindole. It derives from an indole-3-acetic acid.	COC1=CC2=C(C=C1)N(C=C2CC(=O)O)C(=O)C3=CC=C(C=C3)Cl
52921608	The molecule is an amino trisaccharide that consists of a galactose residue attached by a beta-(1->4)-linkage to an N-acetylglucosamine residue, that is in turn attached to a second galactose by a beta-(1->4)-linkage. It is an amino trisaccharide and a glucosamine oligosaccharide.	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O)O)O)O)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O
71464583	The molecule is a member of the class of 1,2-benzoquinones that is 1,2-benzoquinone substituted by a 6-aminohexyl and a 2-amino-2-carboxyethyl group at positions 4 and 5 respectively. It is a member of 1,2-benzoquinones, a dicarboxylic acid, a substituted aniline and a non-proteinogenic L-alpha-amino acid.	C1=C(C(=CC(=O)C1=O)NCCCC[C@@H](C(=O)O)N)C[C@@H](C(=O)O)N
5280533	The molecule is the 2-isopropyl derivative of maleic acid. It has a role as a metabolite. It derives from a maleic acid. It is a conjugate acid of a 2-isopropylmaleate(2-).	CC(C)/C(=C/C(=O)O)/C(=O)O
53714398	The molecule is an L-seryl ester obtained by formal condensation of the carboxy group of L-serine with the 3'-hydroxy group of AMP. It has a role as a Mycoplasma genitalium metabolite. It is an adenosine 5'-phosphate, a L-seryl ester and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate.	C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)OC(=O)[C@H](CO)N)O)N
8328	The molecule is a dihydroxyanthraquinone that is anthracene-9,10-dione substituted by hydroxy groups at positions 1 and 4. It has been isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite.	C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C(=CC=C3)O
7913	The molecule is a member of the class of ureas that is carbamimidamide in which a hydrogen attached to the nitrogen is replaced by a carbamoyl group. It has a role as an EC 1.14.13.39 (nitric oxide synthase) inhibitor, a neuroprotective agent, a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a conjugate base of a carbamimidic acid. It derives from a hydride of a urea.	C(=O)(N)NC(=O)N
69435	The molecule is the D-enantiomer of threonine. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a plant metabolite. It is a D-alpha-amino acid and a threonine. It is a conjugate base of a D-threoninium. It is a conjugate acid of a D-threoninate. It is an enantiomer of a L-threonine. It is a tautomer of a D-threonine zwitterion.	C[C@@H]([C@H](C(=O)O)N)O
11966252	The molecule is an oxo dicarboxylic acid that is 4-oxohex-2-enedioic acid in which both hydrogens at position 2 are substituted by chlorine. It has a role as a bacterial xenobiotic metabolite. It is an organochlorine compound and an oxo dicarboxylic acid. It derives from a 4-oxohex-2-enedioic acid. It is a conjugate acid of a 2,5-dichloro-4-oxohex-2-enedioate.	C(=C(/C(=O)O)\\Cl)\\C(=O)C(C(=O)O)Cl
154234	The molecule is a carboxylic acid derivative that consists of acetic acid having a 4-guanidinobutyl group attached at the alpha-position. A prodrug for the antiviral drug oseltamivir, it is used for the treatment of acute uncomplicated influenza in patients 18 years and older who have been symptomatic for no more than two days. It has a role as a prodrug, an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor and an antiviral drug. It is a monocarboxylic acid, a member of guanidines and a secondary alcohol.	CCC(CC)[C@@H]([C@H]1[C@@H](C[C@@H]([C@H]1O)C(=O)O)N=C(N)N)NC(=O)C
85782	The molecule is a dihydroxymandelic acid having the two hydroxy substituents located at the 3- and 4-positions. It is a metabolite of the phenolic amino acid dopamine. It has a role as an Escherichia coli metabolite and a human metabolite. It is a conjugate acid of a 3,4-dihydroxymandelate.	C1=CC(=C(C=C1C(C(=O)O)O)O)O
44567151	The molecule is a triterpenoid of the class of onoceranoid-type terpenoids isolated from the twigs of Lansium domesticum. It has a role as a plant metabolite. It is a diol and a triterpenoid.	CC1=CC[C@@H]2[C@@]([C@H]1CC[C@H]3C(=C)CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)(CC[C@@H](C2(C)C)O)C
2126	The molecule is a retinoid resulting from the formal condensation of the carboxy group of terephthalic acid with the amino group of 5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-amine. It is a synthetic retinoid used for the treatment of severe or aggressive forms of acne and other skin diseases. It has a role as a keratolytic drug, an antineoplastic agent, a teratogenic agent, an immunomodulator, a retinoic acid receptor alpha/beta agonist and a non-steroidal anti-inflammatory drug. It is a member of tetralins, a retinoid, a member of naphthalenes and a monocarboxylic acid amide. It derives from a terephthalic acid.	CC1(CCC(C2=C1C=CC(=C2)C(=O)NC3=CC=C(C=C3)C(=O)O)(C)C)C
3330960	The molecule is an organophosphate oxoanion that is the conjugate base of choline phosphate, arising from deprotonation of the phosphate OH groups. It has a role as a human metabolite. It is a conjugate base of a choline phosphate.	C[N+](C)(C)CCOP(=O)([O-])[O-]
53952360	The molecule is a sulfone that is 1-phenyl-2-propenone with a 4-hydroxyphenyl group at position 3. It is a sulfone and a member of phenols.	C1=CC(=CC=C1CS(=O)(=O)CC2=CC=C(C=C2)O)O
21117695	The molecule is a steroid sulfate oxoanion that is the conjugate base of cortisol 21-sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a cortisol 21-sulfate.	C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)COS(=O)(=O)[O-])O)C)O
52923465	The molecule is a phosphatidylcholine 42:0 in which the acyl groups specified at positions 1 and 2 are eicosanoyl and nonadecanoyl respectively. It derives from an icosanoic acid and a nonadecanoic acid.	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC
164950	The molecule is a quinoline alkaloid that is furo[2,3-b]quinoline substituted by a hydroxy group at position 5 and a methoxy group at position 8. Isolated from the roots of Angelica dahurica, it exhibits inhibitory activity against COX-1 and COX-2. It has a role as a metabolite, a cyclooxygenase 1 inhibitor and a cyclooxygenase 2 inhibitor. It is a quinoline alkaloid, a furoquinoline, an aromatic ether and a member of phenols.	COC1=C2C=COC2=NC3=C1C=CC=C3O
10312147	The molecule is a disaccharide derivative that is cyanidin having a beta-D-xylosyl-(1->2)-beta-D-galactosyl residue attached at position 3. It is an anthocyanin cation, a disaccharide derivative, a member of benzenes and a xylosylgalactoside. It derives from a cyanidin cation. It is a conjugate acid of a cyanidin 3-O-(6-O-glucosyl-2-O-xylosylgalactoside) betaine.	C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC(=C(C=C5)O)O)O)O)CO)O)O)O)O)O
8189	The molecule is a polyether that consists of undecane in which the carbon atoms at positions 3, 6, 9 and 12 are replaced by oxygen atoms.	COCCOCCOCCOC
5283265	The molecule is a long-chain primary fatty alcohol that is pentadecan-1-ol substituted a methyl group at position 14. It derives from a hydride of a pentadecane.	CC(C)CCCCCCCCCCCCCO
71464690	The molecule is a dipeptide resulting from the formal condensation of the carboxy group of L-alanine with the amino group of L-cysteinylglycine. It is a dipeptide, a thiol and a L-alanine derivative. It derives from a L-cysteinylglycine and a L-alanine.	C[C@@H](C(=O)N[C@@H](CS)C(=O)NCC(=O)O)N
70678600	The molecule is an inositol phosphomannosylinositol phosphoceramide compound having a tetracosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 of the very-long-chain fatty acid. It derives from a Man-beta1-2-Ins-1-P-Cer(t18:0/2-OH-24:0).	CCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)COP(=O)(O)OC3[C@@H]([C@H](C([C@H]([C@H]3O)O)O)O)O)O)O)O)O)O)O)O)[C@@H](CCCCCCCCCCCCCCC)O)O
443879	The molecule is a secondary amino compound that is the (S)-(+)-enantiomer of ranitidine. It has a role as an antiemetic, a histamine antagonist, a cholinergic antagonist and a serotonergic antagonist. It is an enantiomer of a (R)-(-)-ranitidine.	CC1=CC(=C(C=C1)O)[C@H](CCN(C(C)C)C(C)C)C2=CC=CC=C2
86583455	The molecule is a 2-hydroxy fatty acid that is (14Z,17Z,20Z,23Z,26Z)-dotriacontapentaenoic acid in which the hydroxy group is located at position 2. It is a 2-hydroxy fatty acid, a hydroxy polyunsaturated fatty acid and an ultra-long-chain fatty acid. It is a conjugate acid of a (14Z,17Z,20Z,23Z,26Z)-2-hydroxydotriacontapentaenoate.	CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCC(C(=O)O)O
24414	The molecule is a metal sulfate compound having barium(2+) as the counterion. It has a role as a potassium channel blocker. It contains a barium(2+).	[O-]S(=O)(=O)[O-].[Ba+2]
5281875	The molecule is a member of the class of triazoles that is 1-methyl-1H-tetrazole which is substituted at positions 1 and 5 by 2-(trifluoromethyl)phenyl[(E)-prop-1-en-1-yl]amino and [(1E)-3-(trifluoromethyl)phenyl]methylidene groups, respectively. It is a potent antagonist for retinoic acid receptor alpha and beta. It has a role as a retinoic acid receptor alpha antagonist, a retinoic acid receptor beta antagonist and a teratogenic agent. It is a member of triazoles, a stilbenoid and an organofluorine compound.	CC1(CN=C(NC1)NN=C(/C=C/C2=CC=C(C=C2)C(F)(F)F)/C=C/C3=CC=C(C=C3)C(F)(F)F)C
25203408	The molecule is an L-alpha-amino acid anion obtained by deprotonation of the carboxy and thiosulfate OH groups of S-sulfo-L-cysteine. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a L-alpha-amino acid anion and an organosulfate oxoanion. It is a conjugate base of a S-sulfo-L-cysteine.	C([C@@H](C(=O)[O-])[NH3+])SS(=O)(=O)[O-]
5280453	The molecule is a hydroxycalciol that is calciol with which the hydrogen at the 1alpha position is replaced by a hydroxy group. It is an active metabolite of cholecalciferol, which performs important functions in regulation of the calcium balance and the bone metabolism. It has a role as a bone density conservation agent. It is a hydroxycalciol and a triol. It derives from a calciol.	C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C/3\\C[C@H](C[C@@H](C3=C)O)O)C
6436246	The molecule is an Angelica lactone that is 2-[(8S)-2-oxo-8,9-dihydro-2H-furo[2,3-h][1]benzopyran-8-yl]propan-2-ol in which the tertiary hydroxy group has been converted to the corresponding (2Z)-but-2-enoate ester. It is an Angelica lactone, a furanocoumarin and a secondary carboxylic ester.	C/C=C(/C)\\C(=O)OC(C)(C)[C@@H]1CC2=C(O1)C=CC3=C2OC(=O)C=C3
121935	The molecule is a 3beta-sterol that is 3beta-hydroxystigmast-5-ene with an additional hydroxy group at position 24. It has a role as a metabolite. It is a 3beta-sterol and a 24-hydroxy steroid. It derives from a 3beta-hydroxy-Delta(5)-stigmastane.	CC(C)CCC[C@@](C)([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)O
5460809	The molecule is an optically active form of tyrosinyl radical having D-configuration. It derives from a D-tyrosine. It is a conjugate base of a D-tyrosinyl radical cation. It is an enantiomer of a L-tyrosinyl radical.	C1=CC(=CC=C1C[C@H](C(=O)O)N)[O]
70678694	The molecule is a mannosylinositol phosphorylceramide(1-) having a hexacosanoyl group attached to the ceramide nitrogen, with no hydroxylation at C-4 of the long-chain base or on the very-long-chain fatty acid. Major species at pH 7.3. It is a conjugate base of a Man-1-2-Ins-1-P-Cer(d20:0/26:0).	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1OC2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O)[C@@H](CCCCCCCCCCCCCCCCC)O
71581184	The molecule is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 18 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.	CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O
25135703	The molecule is a flavonolignan isolated from Morus alba and has been shown to exhibit anti-inflammatory activity. It has a role as an anti-inflammatory agent and a plant metabolite. It is a flavonolignan, a member of resorcinols and a tetrahydroxyflavone.	CC1=C[C@H]([C@@H]([C@@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C(=C(C=C3)O)CC=C(C)C)O)C4=C(C=C(C=C4O)C5=CC6=C(O5)C=C(C=C6)O)O
131801208	The molecule is a disaccharide derivative consisting of an alpha-L-rhamnosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-3 a beta-L-rhamnosyl residue. It is a disaccharide derivative and a glycoside.	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@H]([C@@H]2O)OCCCCCN)C)O)O)O)O
10461	The molecule is an organosulfur heterocyclic compound that is a chloroalkane in which the methylene hydrogens at positions 1 and 2 have been replaced by methylsulfanyl groups. It has a role as a marine metabolite. It is an organosulfur heterocyclic compound and an organochlorine compound.	C(CCl)SCCCl
5460232	The molecule is an alpha-amino-acid anion that is the conjugate base of gamma-aminobutyric acid, arising from deprotonation of the carboxy group. It has a role as a human metabolite. It is a conjugate base of a gamma-aminobutyric acid.	C(CC(=O)[O-])CN
11067734	The molecule is an organic heterotetracyclic compound that is hapalindole U in which the octahydronaphthalene ring junction carbons both have S configuration instead of R. It has a role as a bacterial metabolite. It is an isocyanide, an organic heterotetracyclic compound, an organochlorine compound and a hapalindole.	C[C@@]1([C@@H](C[C@H]2[C@H]([C@H]1[N+]#[C-])C3=CNC4=CC=CC(=C43)C2(C)C)Cl)C=C
637039	The molecule is a carotenone that is beta,psi-carotene which has been been dehydrogenated to introduce an (E)-double bond at the 3'-4' position and in which the terminal methyl group has been oxidised to the corresponding carboxylic acid. It is a carotenone and a monocarboxylic acid. It is a conjugate acid of a neurosporaxanthin(1-).	CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C=C(\\C)/C(=O)O)/C)/C
10058450	The molecule is a anhydrohexose obtained by formation of a ring across the 3 and 6 positions of alpha-L-galactopyranose. It has a role as a marine metabolite. It is an anhydrohexose and a bridged compound. It derives from an alpha-L-galactose.	C[C@@H]([C@@H]1[C@H]([C@@H]([C@@H](C(O1)O)O)O)O)O
71296192	The molecule is an amino tetrasaccharide consisting of alpha-sialyl, beta-D-galactosyl,N-acetyl-beta-D-glucosaminyl and N-acetyl-alpha-D-galactosamine residues connected sequentially by (2->6), (1->4) and (1->3) linkages. It has a role as an epitope. It is an amino tetrasaccharide and a glucosamine oligosaccharide.	CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@@H]4O)CO)O)NC(=O)C)CO)O)O)O)O
91666370	The molecule is an N-acyllysophosphatidylethanolamine in which both the N-acyl and phosphatidyl acyl groups are specified as palmitoyl (hexadecanoyl). It derives from a hexadecanoic acid. It is a conjugate acid of a N,1-dipalmitoyl-sn-glycero-3-phosphoethanolamine(1-).	CCCCCCCCCCCCCCCC(=O)NCCOP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)O
9555	The molecule is a fluoroalkanoic acid that is perfluorinated decanoic acid. It has a role as a xenobiotic and an environmental contaminant. It derives from a decanoic acid.	C(=O)(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
138756162	The molecule is an (omega-1)-hydroxy-long-chain fatty acid anion resulting from the deprotonation of the carboxy group of (9Z,12Z)-17-hydroxyoctadeca-9,12-dienoic acid. The major species at pH 7.3. It is an (omega-1)-hydroxy fatty acid anion, a long-chain fatty acid anion and a hydroxy polyunsaturated fatty acid anion. It is a conjugate base of a (9Z,12Z)-17-hydroxyoctadeca-9,12-dienoic acid.	CC(CCC/C=C\\C/C=C\\CCCCCCCC(=O)[O-])O
5460814	The molecule is the D-enantiomer of tyrosinate(1-). It has a role as an Escherichia coli metabolite. It is a conjugate base of a D-tyrosine. It is a conjugate acid of a D-tyrosinate(2-). It is an enantiomer of a L-tyrosinate(1-).	C1=CC(=CC=C1C[C@H](C(=O)[O-])N)O
92475873	The molecule is an enamide obtained by formal condensation of the carboxy group of trans-cinnamic acid with the secondary amino group of (2R,5S)-1,2,5-trimethylpiperazine. It has a role as an Aspergillus metabolite. It is an enamide, a N-acylpiperazine, a N-alkylpiperazine, an alkaloid and a tertiary carboxamide. It derives from a trans-cinnamic acid.	C[C@@H]1CN([C@@H](CN1C(=O)/C=C/C2=CC=CC=C2)C)C
90659825	The molecule is a N-acyl-beta-D-galactosylsphingosine in which the acyl group is specified as (17Z)-hexacosenoyl. It has a role as a mouse metabolite. It derives from a (17Z)-hexacosenoic acid.	CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCCCCCCCCCC/C=C\\CCCCCCCC)O
3611	The molecule is a monohydroxyacetophenone that is acetophenone in which one of the hydrogens ortho- to the acetyl group has been replaced by a hydroxy group. It is a monohydroxyacetophenone and a member of phenols.	CC(C)C1=CC(=O)C(=CC=C1)O
52921886	The molecule is a member of the class of lipoxins that is lipoxin A4 in which the 15-hydroxy group has been oxidised to the corresponding ketone. It has a role as a human xenobiotic metabolite. It is a lipoxin, an enone, a long-chain fatty acid, an oxo fatty acid and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a 15-oxolipoxin A4(1-).	CCCCCC(=O)/C=C/C=C\\C=C\\C=C\\[C@H]([C@H](CCCC(=O)O)O)O
57379345	The molecule is an aminopyrimidine that is 5-chloro-2,6-diamino-4-(4-methylpiperazin-1-yl)pyrimidine in which the amino group at position 2 is substituted by a 2-(isopropyl)phenoxy group and that at position 6 is substituted by a m-(methanesulfonyl)phenyl group. A LEK1 inhibitor. It has a role as an EC 2.7.11.27 (leucine-rich repeat kinase 2) inhibitor. It is an aminopyrimidine, a member of piperazines, a sulfone, an organochlorine compound and a secondary amino compound.	CC1=CC(=C(C=C1C2CCNCC2)OC(C)C)NC3=NC=C(C(=N3)NC4=CC=CC=C4S(=O)(=O)C(C)C)Cl
53440779	The molecule is a member of the class of xanthones that is 9H-xanthen-9-one substituted by chloro groups at positions 5 and 7, hydroxy group at positions 1 and 6, methoxy groups at positions 3 and 4 and a methyl group at position 8. It has been isolated from the lichen, Lecanora iseana. It has a role as a lichen metabolite. It is a member of xanthones, an organochlorine compound, an aromatic ether and a member of phenols.	CC1=CC(=CC2=C1C(=O)C3=C(C(=C(C(=C3O2)Cl)OC)Cl)O)OC
14392217	The molecule is an indolocarbazole alkaloid that is a synthetic analogue of auroporine. It has a role as an EC 2.7.11.13 (protein kinase C) inhibitor. It is an indolocarbazole, an organic heterooctacyclic compound, a gamma-lactam, a cyclic acetal, an aromatic ether, a methyl ester, a secondary alcohol and an organic heterotetracyclic compound.	CCCOC1=CC2=C(C=C1)N3[C@H]4C[C@@]([C@](O4)(N5C6=CC=CC=C6C7=C8CNC(=O)C8=C2C3=C75)C)(C(=O)OC)O
70678957	The molecule is a branched tetrasaccharide that consists of the linear trisaccharide alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-beta-D-glucose in which the galactosyl residue at position 3 has been glycosylated at position 3 by an alpha-D-galactosyl group.	C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)CO)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O)O
45105206	The molecule is a docosanoid that consists of (7Z,10Z,14E,16Z,19Z)-docosapentaenoic acid carrying an oxo substituent at position 13. An intermediate of specialised proresolving mediators. It has a role as a human xenobiotic metabolite. It is an enone, a docosanoid, an oxo fatty acid and a long-chain fatty acid. It derives from a (7Z,10Z,14E,16Z,19Z)-docosapentaenoic acid. It is a conjugate acid of a (7Z,10Z,14E,16Z,19Z)-13-oxodocosapentaenoate.	CC/C=C\\C/C=C\\C=C\\C(=O)C/C=C\\C/C=C\\CCCCCC(=O)O
52950912	The molecule is a triterpenoid saponin that is the monosaccharide derivative of asiatic acid. It has been isolated from the leaves and twigs of Juglans sinensis. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a triterpenoid saponin, a beta-D-glucoside, a monosaccharide derivative and a carboxylic ester. It derives from an asiatic acid. It derives from a hydride of an ursane.	C[C@@H]1C[C@@H]([C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O
6584	The molecule is an acetate ester that is the O-methyl derivative of acetone. It has a role as a polar aprotic solvent and a hepatotoxic agent. It is an acetate ester and a methyl ester.	CC(=O)OC
72193640	The molecule is a quercetin O-glycoside that is quercetin attached to a alpha-L-rhamnopyranosyl residue at position 3 via a glycosidic linkage. It has a role as a metabolite and a plant metabolite. It is a quercetin O-glycoside, an alpha-L-rhamnoside, a monosaccharide derivative and a tetrahydroxyflavone.	C[C@@H]([C@H]1[C@H]([C@H]([C@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O
66762	The molecule is a member of the class of aminopyrimidine with the amino group at position 4 with additional aminomethyl and methyl substituents at positions 2 and 5 respectively. It has a role as a bacterial xenobiotic metabolite. It is a conjugate base of a 4-amino-5-ammoniomethyl-2-methylpyrimidine.	CC1=NC=C(C(=N1)N)CN
49792034	The molecule is an inositol phosphomannosylinositol phosphoceramide compound having a hexacosaonyl group attached to the ceramide nitrogen. It derives from a Man-beta1-2-Ins-1-P-Cer(t20:0/26:0).	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1OC2[C@H]([C@H]([C@@H]([C@H](O2)COP(=O)(O)OC3[C@@H]([C@H](C([C@H]([C@H]3O)O)O)O)O)O)O)O)O)O)O)O)[C@@H](C(CCCCCCCCCCCCCCCC)O)O
68486	The molecule is a hydroxycoumarin that is umbelliferone in which the hydrogen at position 7 is substituted by a methoxy group and the hydrogen at position 8 is substituted by a prenyl group. It is a hydroxycoumarin and an ether. It derives from an umbelliferone.	CC(=CCC1=C(C=C2C(=C1)C=CC(=O)O2)OC)C
71464601	The molecule is a sulfone that is the 5-O-carboxylic acid derivative of GW 501516 sulfoxide. It is a urinary metabolite of GW 501516 (a failed drug candidate and gene doping agent whose use by athletes has been prohibited by the World Anti-Doping Agency), so detection of the carboxylic acid in sports drugs testing can be used to prove GW 501516 doping. It is a sulfone, a member of 1,3-thiazoles, an aromatic ether, a monocarboxylic acid and an organofluorine compound. It derives from a GW 501516 sulfoxide and a GW 501516.	CC1=C(C=CC(=C1)S(=O)CC2=C(N=C(S2)C3=CC=C(C=C3)C(F)(F)F)C)OCC(=O)O
134160277	The molecule is a tetrasaccharide derivative consisting of a D-glucosyl residue beta-linked to a 5-aminopentyl group and which carries at O-3 a beta-D-mannosyl-(1->3)-beta-D-mannosyl-(1->3)-beta-D-galactosyl linear trisaccharide unit. It is a tetrasaccharide derivative and a glycoside.	C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OCCCCCN)CO)O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O
121225531	The molecule is an organophosphate oxoanion obtained by global deprotonation of the phosphate and diphosphate functions of 4-O-[(2R)-1-glycerylphosphonato]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphate; major species at pH 7.3. It is a conjugate base of a 4-O-[(2R)-1-glycerylphosphono]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphate.	CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)([O-])OP(=O)([O-])O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)OP(=O)([O-])OC[C@@H](COP(=O)([O-])OC[C@@H](CO)O)O)O)NC(=O)C)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C
123131571	The molecule is an N,N-dihydroxy-L-polyhomomethionine in which there are eight methylene groups between the alpha-carbon and sulfur atoms. It is a N,N-dihydroxy-L-polyhomomethionine and a N,N-dihydroxyhexahomomethionine. It is a conjugate acid of a N,N-dihydroxy-L-hexahomomethioninate.	CSCCCCCCCC[C@@H](C(=O)O)N(O)O
45266902	The molecule is a sulfonamide formed by dansylation of 4-aminobenzylamine; used as a fluorescence-labelled model hapten. It is a sulfonamide, a tertiary amino compound and an aminobiphenyl.	CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)NCC3=CC=C(C=C3)N
91857585	The molecule is an amino tetrasaccharide consisting of alpha-L-fucopyranosyl, beta-D-galactopyranosyl, N-acetyl-alpha-D-glucopyranosaminyl and N-acetyl-beta-D-galactopyranosamine residues joined in sequence by (1->2) glycosidic linkages. It is an amino tetrasaccharide and a glucosamine oligosaccharide.	C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@H](O[C@@H]([C@@H]3O)CO)O[C@@H]4[C@H]([C@H](O[C@@H]([C@@H]4O)CO)O)NC(=O)C)NC(=O)C)CO)O)O)O)O)O
7855	The molecule is an aliphatic nitrile that is acrylonitrile in which the carbon-carbon double bond has been reduced to a single bond. It has a role as a polar aprotic solvent and a radical scavenger.	C=CC#N
126456451	The molecule is an oligosaccharide derivative that is a tridecasaccharide derivative, the oligosaccharide portion of the Proteus penneri strain 21 lipopolysaccharide (LPS) core region.	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)N)O[C@@H]3[C@@H]([C@H]([C@H](O[C@@H]3C(=O)O)O[C@H]4[C@@H]([C@H](O[C@@H]([C@H]4O)O[C@@H]5[C@@H]([C@H](O[C@@H]([C@H]5O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)[C@H](CO)O)O[C@@H]7[C@@H](C[C@@](O[C@@H]7[C@@H](CO[C@@H]8[C@@H]([C@H]([C@H](CO8)N)O)O)O)(C(=O)O)O)O[C@@]9(C[C@H]([C@H]([C@H](O9)[C@@H](CO)O)O)O)C(=O)O)O)[C@H](CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO)O)O)O)O)OP(=O)(O)OCCN)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)[C@@H](CO)O)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO)O)O)O)O)O)COC(=O)C)CO)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O
5497123	The molecule is a HOTrE that is (13Z,16Z,19Z)-docosatrienoic acid carrying a hydroperoxy substituent at position 13S. It is a HOTrE and a hydroperoxy fatty acid.	CC/C=C\\C[C@@H](/C=C/C=C\\CCCCCCCC(=O)O)OO
92946	The molecule is a dipeptide obtained by formal condensation of the carboxy group of L-alanine with the amino group of L-tyrosine. It derives from a L-alanine and a L-tyrosine.	C[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O)N
53322523	The molecule is a member of the class of chromones that is chromone substituted by a hydroxy group at position 5, methoxy groups at positions 6 and 7 and a methyl group at position 2. It has been isolated from Pisonia aculeata. It has a role as a metabolite and a plant metabolite. It is a member of chromones, a member of phenols and an aromatic ether. It derives from a chromone.	CC1=CC(=O)C2=C(C(=C(C=C2O1)OC)OC)O
44263323	The molecule is a cholestanoid that is zymosterol bearing an alpha-methyl substituent at position 4. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is a 3-oxo-5alpha-steroid, a cholestanoid and a 4alpha-methyl steroid. It derives from a zymosterol.	C[C@H]1[C@@H]2CCC3=C([C@]2(CCC1=O)C)CC[C@]4([C@H]3CC[C@@H]4[C@H](C)CCCC(C)C)C
126456515	The molecule is a fatty acid ester obtained by formal condensation of the carboxy group of (9Z)-hexadecenoic acid with the hydroxy group of 9-hydroxyoctadecanoic acid. It is a fatty acid ester and a monocarboxylic acid. It derives from a palmitoleic acid and a 9-hydroxyoctadecanoic acid. It is a conjugate acid of a 9-[(9Z)-hexadecenoyloxy]octadecanoate.	CCCCCCCCCC(CCCCCCCC(=O)O)OC(=O)CCCCCCC/C=C\\CCCCCC
11671902	The molecule is a polypeptide comprised of N-methyl-L-leucine (NML), N-methyl-L-valine (NMLV), N-methyl-L-valine (NMLV), N-methyl-L-leucine (NML), N-methyl-L-leucine (NML) and N-methyl-L-phenylalaninamide (NMLPA) residues coupled in sequence. It derives from a N-methyl-L-leucine, a N-methyl-L-valine and a N-methyl-L-phenylalaninamide.	C[C@@H](CCCCC#C)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](CC1=CC=CC=C1)C(=O)N
86289327	The molecule is a 1-alkyl-2-acetyl-3-acyl-sn-glycerol in which the alkyl and acyl groups are specified as palmityl and octanoyl. It is a 1-alkyl-2-acetyl-3-acyl-sn-glycerol and an octanoate ester. It derives from a 1-O-palmityl-2-acetyl-sn-glycerol.	CCCCCCCCCCCCCCCCOC[C@H](COC(=O)CCCCCCC)OC(=O)C
6375	The molecule is the simplest nitro compound, consisting of a methyl group nitro-substituted at the 1-position. It is a nitro compound and a one-carbon compound.	C[N+](=O)[O-]
91865747	The molecule is a triacyl-sn-glycerol in which the acyl groups at positions 1 and 3 are specified as tetradecanoyl, while that at position 2 is specified as hexadecanoyl It has a role as a human blood serum metabolite. It is a triacyl-sn-glycerol and a triacylglycerol 48:0. It derives from a hexadecanoic acid and a tetradecanoic acid.	CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
45266613	The molecule is an acyl-CoA(4-) that is the tetraanion of propionyl-CoA, arising from deprotonation of the phosphate and diphosphate OH groups. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an acyl-CoA(4-) and a short chain fatty acyl-CoA(4-). It is a conjugate base of a propionyl-CoA.	CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O
49799795	The molecule is a germacranolide isolated from Neurolaena lobata and Austroeupatorium inulifolium and has been shown to exhibit antimalarial activity. It has a role as a metabolite and an antimalarial. It is a germacranolide, a fatty acid ester, an enone and a tertiary alpha-hydroxy ketone. It derives from an isovaleric acid and an acetic acid.	C[C@@H]/1C[C@@H]2[C@@H]([C@@H]([C@H]([C@](C(=O)/C=C1)(C)O)OC(=O)C)OC(=O)CC(C)C)C(=C)C(=O)O2
5282609	The molecule is a methyl-branched fatty acid that is hexacosanoic acid substituted by a methyl group at position 26. It is a branched-chain saturated fatty acid, a methyl-branched fatty acid and a very long-chain fatty acid. It derives from a hexacosanoic acid.	CCC(C)CCCCCCCCCCCCCCCCCCCCCCC(=O)O
5329102	The molecule is a member of the class of pyrroles that is 2,4-dimethyl-1H-pyrrole-3-carboxamide in which one of the nitrogens is substituted by a 2-fluoro-5-[(Z)-(3-methyleneoxindol-3-yl)methylidene]benzoyl group and in which the amide nitrogen of the carboxamide has undergone condensation with the primary amino group of N(1),N(1)-diethylethane-1,2-diamine. It has a role as a vascular endothelial growth factor receptor antagonist. It is a member of oxindoles, an organofluorine compound, a member of pyrroles, a tertiary amino compound and a member of benzamides.	CCN(CC)CCNC(=O)C1=C(NC(=C1C)/C=C\\2/C3=C(C=CC(=C3)F)NC2=O)C
5460285	The molecule is a tricarboxylic acid trianion that is the conjugate base of homoisocitrate(2-). It is a conjugate base of a homoisocitrate(2-).	C(CC(=O)[O-])C(C(C(=O)[O-])O)C(=O)[O-]
57379018	The molecule is a hydrochloride obtained by combining E-3810 free base with one molar equivalent of hydrochloric acid. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor and an antineoplastic agent. It contains an E-3810(1+).	CNC(=O)C1=CC=CC2=C1C=CC(=C2)OC3=C4C=C(C(=CC4=NC=C3)OCC5(CC5)N)OC.Cl
5284389	The molecule is an enoate ester obtained by formal condensation of the carboxy group of (2E)-dec-2-enoic acid with the phenolic hydroxy group of dinoseb. It is a C-nitro compound and an enoate ester. It derives from a dinoseb.	CCCCCCC(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])OC(=O)/C=C/C
6536774	The molecule is a cephalosporin bearing (1-methylpyrrolidinium-1-yl)methyl and (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(Z)-2-(carbamoyl)ethenyl]acetamido groups at positions 3 and 7, respectively, of the cephem skeleton. A first-generation semisynthetic derivative of cephalosporin C. It has a role as an antibacterial drug. It is a cephalosporin, a semisynthetic derivative and a beta-lactam antibiotic allergen.	CC[N+](C)(C/C=C/C1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=N\\OCF)/C3=NSC(=N3)N)SC1)C(=O)[O-])CC(=O)N
25164000	The molecule is a 2,5-diketopiperazine where the keto groups are at positions 3 and 6 and have S-stereochemistry. It has a role as a metabolite. It is an enantiomer of a (3R,6R)-2,5-diketopiperazine.	C1[C@@H]2N(C1=O)C=CS2
72204622	The molecule is a member of the class of resolvins that is (4Z,8E,10Z,12E,14E,19Z)-docosahexaenoic acid carrying three hydroxy substituents at positions 7, 16 and 17 (the 7S,16R,17R-stereoisomer). It has a role as a human xenobiotic metabolite. It is a resolvin, a triol, a secondary allylic alcohol and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a resolvin D1(1-).	CC/C=C\\C[C@H]([C@@H](/C=C/C=C/C=C\\C=C\\[C@@H](C/C=C\\CCC(=O)O)O)O)O
213046	The molecule is a 1-[1-(2-thienyl)ethyl]-5-[2-(piperazin-1-yl)ethyl]-4-oxo-4,5,6,7-tetrahydro-1H-isoindole-3,6-dione in which the chiral centres at positions 2 and 6 have R-configuration. An atypical antipsychotic agent used for the treatment of schizophrenia. It has a role as an adrenergic antagonist, a serotonergic antagonist, a dopaminergic antagonist and a second generation antipsychotic. It is a 1-[1-(2-thienyl)ethyl]-5-[2-(piperazin-1-yl)ethyl]-4-oxo-4,5,6,7-tetrahydro-1H-isoindole-3,6-dione and a N-alkylpiperazine. It is a conjugate base of a lurasidone(1+).	C1CC[C@H]([C@@H](C1)CN2CCN(CC2)C3=NSC4=CC=CC=C43)CN5C(=O)[C@H]6[C@@H]7CC[C@@H](C7)[C@H]6C5=O
54690912	The molecule is the conjugate base of 5-hydroxy-6-methylpyridine-3-carboxylic acid; major species at pH 7.3. It is a conjugate base of a 5-hydroxy-6-methylpyridine-3-carboxylic acid.	CC1=C(C=C(C=N1)C(=O)O)[O-]
134716638	The molecule is a sesquiterpenoid that is (S)-beta-macrocarpene in which a hydrogen of the methyl group that is attached to a double bond has been replaced by a carboxy group. The first step in the biosynthesis of the sesquiterpene phytoalexin zealexin A1 from (S)-beta-macrocarpene in maize. It is a monocarboxylic acid and a sesquiterpenoid. It derives from a (S)-beta-macrocarpene.	CC1(CCC=C(C1)[C@H]2CCC(=CC2)C(=O)O)C
4921	The molecule is a carboxylic ester resulting from the formal condensation of the carboxy group of N-benzoylindometacin with the hydroxy group of N-[3-(hydroxypropyl)piperidin-1-yl]propanoic acid. A prodrug for N-benzoylindometacin, it is used for the management of pain and inflammation in musculoskeletal and joint disorders. Following oral administration, it is metabolised to N-benzoylindometacin, a non-steroidal anti-inflammatory drug with antisecretory effects that helps prevent injury to the stomach lining. It has a role as a prodrug, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor, a lipoxygenase inhibitor, a non-steroidal anti-inflammatory drug and a non-narcotic analgesic. It is a N-acylindole, a member of piperidines, a carboxylic ester and a member of monochlorobenzenes. It derives from a N-benzoylindometacin.	CCCN(CCC)C(=O)C(CCC(=O)OCCCN1CCN(CC1)CCOC(=O)CC2=C(N(C3=C2C=C(C=C3)OC)C(=O)C4=CC=C(C=C4)Cl)C)NC(=O)C5=CC=CC=C5
16680369	The molecule is a withanolide that is 5,6:22,26-diepoxyergosta-2,24-diene-1,26-dione substituted by a hydroxy group at position 4 and a methyl group at position 19. It has been isolated from Tubocapsicum anomalum. It has a role as an antineoplastic agent. It is a delta-lactone, a 4-hydroxy steroid, an enone, an ergostanoid, a withanolide and an epoxy steroid.	CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@]23[C@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4C[C@@H]6[C@]7([C@@]5(C(=O)C=C[C@@H]7O)C)O6)C)C
20722666	The molecule is a thiouridine that is 2-thiouridine bearing an additional aminomethyl substituent at position 5 on the uracil ring. It is a conjugate base of a 5-ammoniomethyl-2-thiouridine.	C1=C(C(=O)NC(=S)N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)CN
9840601	The molecule is a tripeptide composed of L-phenylalanine, L-alanine, and L-proline joined by peptide linkages. It has a role as a metabolite. It derives from a L-phenylalanine, a L-alanine and a L-proline.	C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)NC(=O)[C@H](CC2=CC=CC=C2)N
5283207	The molecule is a hepoxilin that is (5Z,9E,14Z)-icosa-5,9,14-trienoic acid carrying a hydroxy group at position 8 and an epoxy group across positions 11 and 12 (the 8S,11S,12S-stereoisomer). It has a role as a rat metabolite. It is a hepoxilin, an epoxy fatty acid, a long-chain fatty acid and a hydroxy polyunsaturated fatty acid. It derives from a (5Z,9E,14Z)-icosa-5,9,14-trienoic acid. It is a conjugate acid of an (8S)-hepoxilin A3(1-).	CCCCC/C=C\\C[C@H]1[C@@H](O1)/C=C/[C@H](C/C=C\\CCCC(=O)O)O
5281294	The molecule is a member of the class of benzophenones that is benzophenone substituted by hydroxy groups at positions 2, 2', 4, 4', 5 and 5' and a propenyl group at position 1. Isolated from the leaves of Dendrobium candidum, it exhibits antioxidant activity. It has a role as a metabolite and a radical scavenger. It is a member of benzophenones and a member of phenols.	C1=CC(=C(C=C1/C=C/C(=O)C2=C(C(=C(C=C2)O)O)O)O)O
86289479	The molecule is a 1-acyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-caproyl-sn-glycero-3-phosphate. It is a conjugate base of a 1-caproyl-sn-glycero-3-phosphate.	CCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])O
3830	The molecule is a member of the class of 6-aminopurines that is adenine in which one of the hydrogens of the amino group is replaced by a furan-3-yl group. It is a member of furans, a member of 6-aminopurines and a primary amino compound. It derives from an adenine.	C1=COC(=C1)CNC2=NC=NC3=C2NC=N3
126451	The molecule is a member of the class of pyranoxanthones that is 8,9-dihydropyrano[3,2-b]xanthen-6(1H)-one substituted by a hydroxy group at position 5, a methoxy group at position 8, a methyl group at position 1 and a 1,4-dihydroxypentan-2-yl group at position 2. Isolated from the stems of Cratoxylum cochinchinense, it exhibits cytotoxic activity against human colon cancer cell line. It has a role as a metabolite, an antineoplastic agent and a plant metabolite. It is a member of pyranoxanthones, a member of phenols, an aromatic ether and a secondary alcohol.	C[C@@]1(CO1)[C@H]2CC3=C4C(=C(C=C3O2)OC)C(=O)C5=C(O4)C(=CC=C5)O
72551516	The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriacontaheptaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriacontaheptaenoyl-CoA(4-).	CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
54682905	The molecule is an organic sodium salt that is the trisodium salt of 5-[(3-carboxy-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)(2-sulfophenyl)methyl]-2-hydroxy-3-methylbenzoic acid. Used in the form of its blue 4R salt as a histological dye to demonstrate the presence of aluminium in the bone and to stain collagen yellow in Masson's trichrome. It has a role as a histological dye, a fluorochrome and an insulin-like growth factor receptor 1 antagonist. It contains a chromoxane cyanin R(3-).	CC1=CC(=CC(=C1[O-])C(=O)[O-])/C(=C/2\\C=C(C(=O)C(=C2)C(=O)O)C)/C3=CC=CC=C3S(=O)(=O)[O-].[Na+].[Na+].[Na+]
196402	The molecule is a stilbenoid isolated from the stems of Kobresia nepalensis and has been shown to exhibit inhibitory activity against topoisomerase II. It has a role as a metabolite and an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor. It is a stilbenoid, a polyphenol, an organic heterotetracyclic compound and a cyclic ether.	C1=CC(=CC=C1[C@H]2[C@@H]3C4=C5[C@@H]([C@H](OC5=CC(=C4)O)C6=CC=C(C=C6)O)C7=C8[C@H]([C@@H](OC8=CC(=C7)O)C9=CC=C(C=C9)O)C1=C3C(=CC(=C1)O)O2)O
102571773	The molecule is a hydroxydocosahexaenoic acid that is (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid in which the hydroxy group is located at the 14R-position. It has a role as a metabolite. It is a hydroxydocosahexaenoic acid and a secondary allylic alcohol. It is a conjugate acid of a 14(R)-HDoHE(1-).	CC/C=C\\C/C=C\\C=C\\[C@@H](C/C=C\\C/C=C\\CCCCCC(=O)O)O
49852412	The molecule is a member of the class of ureas that is lysine in which one of the side-chain amino groups has been converted into the corresponding carboxamide. It is a member of ureas, a lysine derivative and a non-proteinogenic alpha-amino acid.	C(CCNCC(=O)N)CC(C(=O)O)N
46926223	The molecule is a disaccharide phosphate that is the 6-O-phospho derivative of diacetylchitobiose. It derives from a diacetylchitobiose. It is a conjugate acid of a diacetylchitobiose-6-phosphate(2-).	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)O)CO)COP(=O)(O)O)O)O
11954137	The molecule is a 17beta-hydroxy steroid that is testosterone bearing a methyl group at the 17alpha position. It has a role as an antineoplastic agent. It is a 3-oxo steroid, a 17beta-hydroxy steroid and an anabolic androgenic steroid. It derives from a testosterone.	C[C@H]1[C@@H]2CC[C@H]3[C@@H]4CC[C@@H]([C@]4(CC[C@@H]3[C@]2(CCC1=O)C)C)O
12901	The molecule is an organic thiophosphate that is the methyl ester of S-[2-(2,6-dioxo-1,3-dihydro-2H-isoindol-1-yl)methyl] O hydrogen methylphosphonothioate. A selective inhibitor of cyclooxygenase 2. It has a role as a cyclooxygenase 2 inhibitor. It is an organic thiophosphate and a member of isoindoles.	COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2C1=O
9914412	The molecule is a member of the class of quinazolines that is quinazoline which is substituted by a 2-(benzamido)anilino group, a methoxy group and a 3-(morpholin-4-yl)propoxy group at positions 4,6 and 7, respectively. It has a role as an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is a member of quinazolines, a secondary amino compound, a member of morpholines, a tertiary amino compound, a member of benzamides and an aromatic ether.	COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=C(C=C3)NC(=O)C4=CC=CC=C4)OCCCN5CCOCC5
132472300	The molecule is a beta-D-glucosiduronic acid that is the glucuronide conjugate of salicyl alcohol. It has a role as a metabolite. It is a beta-D-glucosiduronic acid and a member of phenols. It derives from a salicyl alcohol.	C1CC(=O)OC1CC2=CC(=CC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O
126456475	The molecule is a dihydroxydocosahexaenoate that is the conjugate base of (4Z,7Z,10Z,12E,14R,16Z,19Z,21S)-dihydroxydocosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (4Z,7Z,10Z,12E,14R,16Z,19Z,21S)-dihydroxydocosahexaenoic acid. It is an enantiomer of a (4Z,7Z,10Z,12E,14S,16Z,19Z,21R)-dihydroxydocosahexaenoate.	C[C@@H](/C=C\\C/C=C\\C[C@H](/C=C/C=C\\C/C=C\\C/C=C\\CCC(=O)[O-])O)O
14213209	The molecule is a member of the class of benzofurans that is 1-benzofuran substituted by a 2-hydroxy-4-methoxyphenyl group at position 2 and a 3-hydroxypropyl group at position 5. It is a lignan derivative isolated from the roots of Krameria lappacea. It has a role as an anti-inflammatory agent, a cyclooxygenase 1 inhibitor, a NF-kappaB inhibitor, a cyclooxygenase 2 inhibitor and a plant metabolite. It is a member of benzofurans, a member of phenols, a primary alcohol and a monomethoxybenzene.	COC1=C(C=CC(=C1)O)C2=CC3=C(O2)C=CC(=C3)CCCO
115104	The molecule is an imidazoquinoxaline that is 3H-imidazo[4,5-f]quinoxaline substituted at positions 3 and 8 by methyl groups and at position 2 by a hydroxyamino group. It is a mutagenic compound found in cooked beef. It has a role as a mutagen, a carcinogenic agent and a Maillard reaction product. It is an imidazoquinoxaline and a hydroxylamine.	CC1=CN=C2C=CC3=C(C2=N1)N=C(N3C)NO
101729	The molecule is a 3beta-sterol that is 24-methylenecycloartanol in which the methylene group at position 24 has been oxidised to the corresponding aldehyde. It is a 3beta-sterol, a pentacyclic triterpenoid and a member of phytosterols. It derives from a 24-methylenecycloartanol.	C[C@H](CC[C@H](C)C(=C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)C)C
135398695	The molecule is a tetrahydropterin that is 5,6,7,8-tetrahydropteridin-4(3H)-one substituted by an amino group at position 6 and two oxo groups at position 4. It has a role as a human metabolite and a mouse metabolite. It is a tetrahydropterin and a secondary alpha-hydroxy ketone.	CC(=O)C(=O)C1CNC2=C(N1)C(=O)NC(=N2)N
92136131	The molecule is a 3-sulfolactaldehyde in which the stereocentre at position 3 has S-configuration. It is a conjugate acid of a D-3-sulfolactaldehyde(1-).	C([C@@H](C=O)O)S(=O)(=O)O
46224558	The molecule is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of 3-hydroxycyclohexa-1,5-diene-1-carbonyl-CoA; major species at pH 7.3. It is a conjugate base of a 3-hydroxycyclohexa-1,5-diene-1-carbonyl-CoA.	CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CC(CC=C4)O)O
20835389	The molecule is a 1,2-diacyl-sn-glycerol 3-phosphate in which the acyl substituents at positions 1 and 2 are specified as stearoyl and arachidonoyl respectively. It derives from an arachidonic acid and an octadecanoic acid. It is a conjugate acid of a 1-stearoyl-2-arachidonoylphosphatidate(2-).	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC
199656	The molecule is a member of the class of ethanolamines that is ethanolamine having a chloro group at the 2-position and an ethyl group attached to the nitrogen. It is a member of ethanolamines, an organochlorine compound and a tertiary amino compound.	CCN(CCO)CCCl
3083907	The molecule is a monoterpenoid indole alkaloid with formula C22H24N2O2, originallly isolated from the seeds of Strychnos nux-vomica. It has a role as a plant metabolite. It is a delta-lactam, a cyclic ketone, an organic heterohexacyclic compound, a tertiary amino compound, a monoterpenoid indole alkaloid and a hemiaminal.	CN1CC[C@]23[C@@H]4[C@H]5[C@@H](CC2=O)C(=CCO[C@H]5CC(=O)N4C6=CC=CC=C36)C1
5280882	The molecule is a prostaglandins C. It has a role as a platelet aggregation inhibitor, a vasodilator agent, an antihypertensive agent, a bronchodilator agent, a cardiovascular drug, a vitamin K antagonist and a human blood serum metabolite.	CCCCC[C@@H](/C=C/C1=CCC(=O)[C@@H]1C/C=C\\CCCC(=O)O)O
70678615	The molecule is a 2-amino-1-hydroxyicosan-3-one that has S-configuration. It has a role as a mouse metabolite. It derives from a sphinganine. It is a conjugate base of a C20 3-dehydrosphinganine(1+).	CCCCCCCCCCCCCCCCCC(=O)[C@H](CO)N
440077	The molecule is a derivative of 3-aminohexanoic acid having a keto group at the 4-position and S-configuration at the 3-position. It is a 6-oxo monocarboxylic acid and a non-proteinogenic alpha-amino acid. It derives from a 3-aminohexanoic acid. It is a conjugate acid of a (3S)-3-amino-6-oxohexanoate. It is a tautomer of a (3S)-3-amino-6-oxohexanoic acid zwitterion.	C[C@@H](CC(=O)CC(=O)O)N
440966	The molecule is a camphene (2,2-dimethyl-3-methylenebicyclo[2.2.1]heptane) that has S configuration at position 1 and R configuration at position 4. It is an enantiomer of a (+)-camphene.	CC1([C@H]2CC[C@H](C2)C1=C)C
46878362	The molecule is a hydrochloride salt resulting from the reaction of equimolar amounts of esmolol and hydrogen chloride. It has a role as a beta-adrenergic antagonist, an anti-arrhythmia drug, a sympatholytic agent and a xenobiotic. It contains an esmolol (anhydrous).	CC(C)[NH2+]CC(COC1=CC=C(C=C1)CCC(=O)OC)O.[Cl-]
86290192	The molecule is cytidine 5'-monophosphate in which the 2-keto group on the cytosine ring is substituted by an epsilon-Llysyl residue. It is a L-lysine derivative, a member of cytidines and a pyrimidine ribonucleoside 5'-monophosphate.	C1=CN(C(=NCCCC[C@@H](C(=O)O)N)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O
7020885	The molecule is a peptide anion that is the conjugate base of Gly-Glu, obtained by removal of protons from the two carboxy groups as well as protonation of the amino group; major species at pH 7.3. It is a conjugate base of a Gly-Glu.	C(CC(=O)[O-])[C@@H](C(=O)[O-])NC(=O)C[NH3+]
3290	The molecule is a tertiary amine that is promethazine in which the two methyl groups attached to the nitrogen are replaced by one methyl and one 2-(diethylamino)ethyl group. It has a role as a H1-receptor antagonist, a sedative and an antiemetic. It is a member of phenothiazines and a tertiary amine.	CCN(CC)C(C)CN1C2=CC=CC=C2SC3=CC=CC=C31
11147	The molecule is a triglyceride that is glycerol in which the hydroxy groups at positions 1, 2 and 3 have been formally esterified with palmitic (hexadecanoic) acid. It has a role as a plant metabolite. It derives from a hexadecanoic acid.	CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
132524	The molecule is a diterpenoid with formula C20H26O4, originally isolated from Tripterygium wilfordii. It has a role as a plant metabolite. It is a diterpenoid, a carbotricyclic compound, a cyclic terpene ketone, a member of p-quinones and a monocarboxylic acid.	CC1=C(CC[C@]2([C@H]1CCC3=C2C(=O)C=C(C3=O)C(C)C)C)C(=O)O
91825606	The molecule is an O-acyl-L-carnitine in which the acyl group specified is malonyl. It has a role as a human metabolite. It derives from a malonic acid. It is an enantiomer of an O-malonyl-D-carnitine.	C[N+](C)(C)C[C@@H](CC(=O)[O-])OC(=O)CC(=O)O
92136201	The molecule is an organic anion that is the conjugate base of N-(gamma-L-glutamyl)-2-naphthylamine, obtained by deprotonation of the carboxy group. It is a conjugate base of a N-(gamma-L-glutamyl)-2-naphthylamine.	C1=CC=C2C=C(C=CC2=C1)NC(=O)CC[C@@H](C(=O)[O-])N
131708301	The molecule is an eight amino acid oligopeptide which is formed when angiotensin converting enzyme 2 (ACE2) hydrolyzes the carboxy terminal leucine from angiotensin I. It has a role as a human metabolite. It is an oligopeptide, a peptide hormone and a polypeptide. It derives from an angiotensin I.	CCC(C)[C@@H](C(=O)N[C@@H](C(C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)CN
21145066	The molecule is a 2'-deoxyribonucleoside 5'-monophosphate(2-) that results from the removal of two protons from the phosphate group of 5-hydroxymethyldeoxycytidyl dihydrogen phosphate. It is a conjugate base of a 5-hydroxymethyldeoxycytidyl dihydrogen phosphate.	C1[C@@H]([C@H](O[C@H]1N2C=C(C(=NC2=O)N)CO)COP(=O)([O-])[O-])O
9033	The molecule is an azacycloalkane that consists of a four-membered ring containing one nitrogen atom. It has a role as a refrigerant and a xenobiotic. It is a saturated organic heteromonocyclic parent, an azacycloalkane and a member of pyrrolidines.	C1CN1
9963963	The molecule is a ganglioside derivative that is gangliosde GM1 in which the sialic acid residue contains CH2OH instead of COOH. It derives from a ganglioside GM1. It is a conjugate acid of a GM1 ganglioside(1-).	CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)NC(=O)C)O[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O
53465641	The molecule is a diterpene lactone isolated from the whole plants of Ajuga ciliata. It has a role as a plant metabolite. It is an acetate ester, a butenolide, a diterpene lactone, an enoate ester, an organochlorine compound and a spiro-epoxide.	C/C=C(\\C)/C(=O)O[C@@H]1CC[C@@]([C@]2([C@H]1[C@@]([C@@H](C[C@@H]2OC(=O)C)C)(C)C[C@@H](C3=CC(=O)OC3)OC(=O)/C(=C/C)/C)COC(=O)C)(CCl)O
45259192	The molecule is an N-glycosyl compound consisting of a heteropolycyclic ring system with a glucosyl group attached to one of the indolic nitrogens. It has a role as an EC 2.7.11.13 (protein kinase C) inhibitor. It is a N-glycosyl compound, an indolocarbazole, an organochlorine compound and an organic heteroheptacyclic compound.	C1=CC2=C(C(=C1)Cl)NC3=C4C(=C5C(=C23)C(=O)NC5=O)C6=C(N4[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C(=CC=C6)Cl
524	The molecule is a 2-hydroxydicarboxylic acid that is oxaloacetic acid which is substituted by a hydroxy group at position 2. It has a role as a bacterial xenobiotic metabolite. It is a 2-hydroxydicarboxylic acid and a dicarboxylic acid. It derives from an oxaloacetic acid. It is a conjugate acid of a 2-hydroxyoxaloacetate.	C(C(=O)C(=O)O)(C(=O)O)O
443249	The molecule is a carboxyalkyl phosphate that is the O-phospho derivative of 3-sulfolactic acid. It is a carboxyalkyl phosphate and an organosulfonic acid. It derives from a (R)-lactic acid. It is a conjugate acid of a (2R)-O-phosphonato-3-sulfolactate(4-).	C([C@@H](C(=O)O)OP(=O)(O)O)S(=O)(=O)O
135957087	The molecule is zwitterionic form of L-alaninomethyl-L-lupinic acid having an anionic carboxy group and a protonated nitrogen. It is a conjugate acid of a L-alaninomethyl-L-lupinate. It is a tautomer of a L-alaninomethyl-L-lupinic acid.	CC(=CCN=C1C2=C(N=CN2)N(C=N1)CC[C@@H](C(=O)[O-])[NH3+])C
25245276	The molecule is a monocarboxylic acid anion resulting from the deprotonation of the carboxylic acid group of beta-D-glucosyl crocetin. The major species at pH 7.3. It is a conjugate base of a beta-D-glucosyl crocetin.	C/C(=C\\C=C\\C=C(/C)\\C=C\\C=C(/C)\\C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)/C=C/C=C(\\C)/C(=O)[O-]
7059386	The molecule is conjugate base of 2-dehydro-L-idonic acid. It is a conjugate base of a 2-dehydro-L-idonic acid.	C([C@@H]([C@H]([C@@H](C(=O)C(=O)[O-])O)O)O)O
11736507	The molecule is a diterpenoid that is decahydronaphthalene substituted by a hydroperoxy group at position 7, a methyl group at position 4a and a 6-methylhepta-1,5-dien-2-yl group at position 1 (the 4aS,7S,8aR-stereoisomer). It has been isolated from the Hainan soft coral Lobophytum cristatum. It has a role as a coral metabolite. It is a diterpenoid, a carbobicyclic compound and a peroxol.	C[C@H]1CC=C2[C@H]1C[C@@H](CC[C@@]2(C)OO)C(=C)C
91621	The molecule is an aminonaphthalenesulfonic acid fluorophore with a structure consisting of ethylenediamine substituted on the nitrogens with acetyl and 6-sulfonyl-1-naphthyl groups. It has a role as a fluorescent probe.	C1=CC2=C(C=CC=C2S(=O)(=O)O)C(=C1)NCCNC(=O)CI
6405	The molecule is a tertiary alcohol that is 4-methylpentan-1-ol carrying an additional methyl substituent at position 3. It has a role as a plant metabolite. It is a tertiary alcohol and a volatile organic compound.	CCC(C)(C)O
86583476	The molecule is a primary ammonium ion resulting from the protonation of the amino group of beta-D-glucosylsphingosine. It is a conjugate acid of a beta-D-glucosylsphingosine.	CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[NH3+])O
6161511	The molecule is a wax ester obtained by the formal condensation of hexadecan-1-ol with elaidic acid. It derives from an elaidic acid and a hexadecan-1-ol.	CCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C/CCCCCCCC
136630936	The molecule is a monocarboxylic acid anion that is the conjugate base of deoxyviolaceinic acid, resulting from the removal of the proton from the carboxy group. Major structure at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a deoxyviolaceinic acid.	C1=CC=C2C(=C1)C(=CN2)C3=CC(=C(N3)C(=O)[O-])C4=C(NC5=CC=CC=C54)O
8758	The molecule is a tricarboxylic acid that is glycine in which the alpha-hydrogen is replaced by a carboxymethyl group and the hydrogens attached to the nitrogen are replaced by carboxymethyl and carboxy groups. It has a role as a carcinogenic agent and a nephrotoxic agent. It is a tricarboxylic acid and a member of tricarboxylic acids and bases. It is a conjugate acid of a nitrilotriacetate(1-) and a nitrilotriacetate(3-).	C(C(=O)O)N(CC(=O)O)CC(=O)O
70680366	The molecule is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 22 carbons and 0 double bonds. It has a role as a Caenorhabditis elegans metabolite. It is a N-acyl-15-methylhexadecasphing-4-enine, a Cer(d39:1) and a N-(very-long-chain fatty acyl)-sphingoid base. It derives from a 15-methylhexadecasphing-4-enine.	CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCC(C)C)O
56927854	The molecule is an alpha-amino-acid cation obtained by deprotonation of the amino and carboxy groups of N(6)-acetimidoyl-L-lysine. It is a conjugate base of a N(6)-acetimidoyl-L-lysine.	CC(=[NH+]CCCC[C@@H](C(=O)O)[NH3+])N
24779490	The molecule is a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine in which the alkyl and the acyl groups at positions 1 and 2 are specified as ethyl and tetradecanoyl respectively. It has a role as a mouse metabolite. It is a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine and a tetradecanoate ester.	CCCCCCCCCCCCCC(=O)O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C
91825631	The molecule is an iron coordination entity composed from Fe(III) and cyanide ions in a 1:1 ratio. It is an iron coordination entity and an organonitrogen compound.	[C-]#N.[C-]#[O+].[C-]#[O+].[Fe]
57339229	The molecule is a non-proteinogenic alpha-amino acid that is tyrosine in which the hydrogen at position 4 on the phenyl ring is replaced by a hydroxy group It is a tautomer of a tetrahydrotyrosine zwitterion.	C1CC(C=CC1CC(C(=O)O)N)O
11431307	The molecule is a tetracyclic triterpenoid that is lanosta-9(11),24-diene substituted by an oxo group at position 3 and a carboxy group at position 25. It has been isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is a tetracyclic triterpenoid, a cyclic terpene ketone and a monocarboxylic acid. It derives from a hydride of a lanostane.	CC(C)C(=C)CC[C@H]([C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)C(=O)O
75810	The molecule is an imidazolyl carboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by a 2-methylimidazol-4-yl group. It has a role as a metabolite.	CN1C=C(N=C1)CC(=O)O
6455816	The molecule is a poly(ethylene glycol) that is octane-1,8-diol in which the hydroxy groups at positions 3, 4, 5, and 6 have been converted to the corresponding 2-hydroxyethyl ether. It is a poly(ethylene glycol), a tetrol and a primary alcohol.	CC(COCC(COCC(C)O)(COCC(C)O)COCC(C)O)O
46891805	The molecule is a 3-sn-phosphatidyl-L-serine in which the acyl substituents at positions 1 and 2 are specified as hexadecanoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It derives from a hexadecanoic acid and an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a 1-hexadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoserine(1-).	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC
7020027	The molecule is an L-glutamine derivative that is the amide obtained by formal condensation of the carboxy group of L-glutamine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide, an amino acid amide and a L-glutamine derivative.	C1=CC=C2C=C(C=CC2=C1)NC(=O)[C@H](CCC(=O)N)N
288	The molecule is a beta-amino acid anion that is the conjugate base of carnitinium, obtained by deprotonation of the carboxy group. It has a role as a human metabolite and a mouse metabolite. It is a conjugate base of a carnitinium.	C[N+](C)(C)CC(CC(=O)[O-])O
5280550	The molecule is a beta-D-glucoside resulting from the formal condensation of the hydroxy group at position 4 of trans-sinapic acid with beta-D-glucopyranose. It derives from a trans-sinapic acid. It is a conjugate acid of a 4-O-beta-D-glucosyl-trans-sinapate.	COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)/C=C/C(=O)O
464	The molecule is an N-acylglycine in which the acyl group is specified as benzoyl. It has a role as a metabolite. It is a conjugate acid of a N-benzoylglycinate.	C1=CC=C(C=C1)C(=O)NCC(=O)O
70680302	The molecule is an amino tetrasaccharide that is 2-acetamido-2-deoxy-D-glucopyranose in which the hydroxy groups at positions 3 and 4 have been glycosylated by alpha-D-galactopyranosyl and N-acetyl-alpha-neuraminyl-(2->3)-alpha-D-galactopyranosyl groups, respectively. It is an amino tetrasaccharide and a member of acetamides. It derives from a N-acetyl-alpha-neuraminic acid and an alpha-D-Galp-(1->4)-D-GlcpNAc.	C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](OC([C@@H]2NC(=O)C)O)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O)O)O)O)C(=O)O)O)O)O)O
5281236	The molecule is a carotenone that consists of beta,beta-carotene bearing four oxo substituents at positions 2, 2', 4 and 4'. It is a carotenone and an enone.	CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C2=C(C(=O)CCC2(C)C)C)/C)/C
695679	The molecule is a member of the class of 1,2-benzotriazoles that is 1,2-benzotriazole substituted at positions 3 and 4 by thien-2-yl and phenyl groups respectively. It is a member of 1,2-benzotriazoles and a member of thiophenes.	C1=CC=C(C=C1)C2=NOC(=N2)C3=CC=CS3
108158	The molecule is a glutathione conjugate obtained by formation of a thiosulfide link between the thiol group of glutathione and the sulfur atom of 1-chloro-2-propanethiol. It has a role as a human xenobiotic metabolite and a nephrotoxic agent. It is an organochlorine compound, a glutathione conjugate and a thiosulfide. It derives from a 1-chloro-2-propanethiol.	C(CC(=O)N[C@@H](CSCCl)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
91847324	The molecule is a glucotriose consisting of beta-D-glucopyranose, alpha-D-glucopyranose and D-glucopyranose residues joined in sequence by (1->4) glycosidic bonds. It derives from a maltose and an alpha-cellobiose.	C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O
53354912	The molecule is a phenol that is 4-allylphenol substituted by a methoxy group at position 6, a prop-2-en-1-yl group at position 4 and hydroxy groups at positions 2 and 5 respectively. It has been isolated from the stems of Ehretia dicksonii. It has a role as a plant metabolite. It is a member of phenols and an aromatic ether. It derives from a prop-2-en-1-ol.	COC1=C(C=C(C=C1)[C@H](C=C)C2=CC(=C(C=C2O)OC)O)O
46878511	The molecule is a hydrochloride obtained by combining equimolar amounts of (1S)-1-(piperidin-1-yl)-3-phenylpropan-1-ol and hydrochloric acid. It has a role as a muscarinic antagonist, an antiparkinson drug and an antidyskinesia agent. It contains a (1S)-1-(piperidin-1-yl)-3-phenylpropan-1-ol.	C1CCN(CC1)CC[C@](C2CCCC2)(C3=CC=CC=C3)O.Cl
6918933	The molecule is an ammonium ion resulting from the protonation of the amino group of (R,R)-tramadol. It is a conjugate acid of a (R,R)-tramadol. It is an enantiomer of a (S,S)-tramadol(1+).	C[NH+](C)C[C@H]1CCCC[C@@]1(C2=CC(=CC=C2)OC)O
86289912	The molecule is a trehalose mycolate compound consisting of two mycolyl groups attached to the 6- and 6'-positions of alpha,alpha-trehalose. It has a role as an antigen. It derives from an alpha,alpha-trehalose.	CCCCCCCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C(CCCCCCCCCCC4CC4CCCCCCCCCCCCCCCCCC)C(CCCCCCCCCCCCCCCCCCCCCCCCC)O)O)O)O)O)O)O)O
45266861	The molecule is a branched hexasaccharide derivative consisting of two sialyl residues, two galactose residues, one N-acetylglucosamine and a glucose residue at the reducing end.	CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@@H]3O)CO)O[C@H]4[C@H](O[C@H]([C@@H]([C@H]4O[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)O)O)CO)CO)NC(=O)C)CO)O)O
25164050	The molecule is a member of the class of asterriquinones that is asterriquinone in which a hydrogen of one of the methyl groups attached to the nitrogen has replaced by a butyl group and the hydrogens of both of the hydroxy groups have replaced by methyl groups.	CCC(C)(C)N1C=C(C2=CC=CC=C21)C3=C(C(=O)C(=C(C3=O)O)C4=CN(C5=CC=CC=C54)C(C)(C)CC)O
9543177	The molecule is an amino-nitrotoluene that is 4-amino-6-nitrotoluene bearing an additional acetamido group at position 2. It has a role as a fungal xenobiotic metabolite. It is an amino-nitrotoluene and a member of acetamides.	CC1=C(C=C(C=C1[N+](=O)[O-])NC(=O)C)N
121232693	The molecule is a cyclodepsipeptide antibiotic that is isolated from Streptomyces sp. SNA15896 and also exhibits antitumour activity. It has a role as a bacterial metabolite. It is a cyclodepsipeptide, a dithioacetal, a heterodetic cyclic peptide, a hydroxyquinoline and a peptide antibiotic.	CCS[C@H]1[C@H]2C(=O)N([C@]3(C[C@@H]3C)C(=O)OC[C@H](C(=O)N[C@H](C(=O)N([C@@H](CS1)C(=O)N([C@]4(C[C@@H]4C)C(=O)OC[C@H](C(=O)N[C@H](C(=O)N2C)C)NC(=O)C5=NC6=CC=CC=C6C=C5O)C)C)C)NC(=O)C7=NC8=CC=CC=C8C=C7O)C
9926791	The molecule is a member of the class of ureas that is 1-cyano-1-deoxy-urea in which one of the hydrogens attached to the nitrogen is replaced by a (4R,4'R)-4-[(3S,4R)-3-methyl-4-oxo-1,4-dihydro-3H-pyrazol-3-yl]-2-[(2S)-2-methylpyrrolidin-2-yl]butanoyl group. Used (as its citrate salt) to treat moderately to severely active Rheumatoid Arthritis. It has a role as an antirheumatic drug and an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor. It is a pyrazolone, a pyrrolidinone, a nitrile and a member of ureas.	C[C@@H]1CCN(C[C@@H]1N(C)C2=NC=NC3=C2C=CN3)C(=O)CC#N
87179336	The molecule is a fatty amide of oleic acid. It has a role as a human metabolite. It derives from an oleic acid.	CCCC/C=C\\CCCCCCCC(=O)N
5282310	The molecule is a N-acylsphingosine in which the ceramide N-acyl group is specified as tetradecanoyl (myristoyl). It has a role as a Mycoplasma genitalium metabolite and a human blood serum metabolite. It is a N-acylsphingosine, a Cer(d34:1) and a N-myristoyl-sphingoid base. It derives from a tetradecanoic acid.	CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCC)O
5366506	The molecule is a carotenoid ether that is (3E,3'E)-1,1',2,2'-tetrahydro-1,1',2,2'-tetrahydro-psi,psi-carotene-2-one in which both methylene hydrogens at position 2 are substituted by methyl groups. It is a carotenoid ether and a carotenone.	C/C(=C\\C=C\\C(=C\\C=C\\C(=C\\C=C\\C=C(\\C=C\\C=C(\\C=C\\C=C(\\C=C\\CC(OC)(C)C)/C)/C)/C)\\C)\\C)/C=C/CC(OC)(C)C
165000	The molecule is an oxonium betaine obtained by deprotonation of the 7-hydroxy group of cyanidin 3,5-di-O-beta-D-glucoside. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a cyanidin 3,5-di-O-beta-D-glucoside.	C1=CC(=C(C=C1C2=C(C=C3C(=CC(=O)C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O2)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O
145864724	The molecule is a phenolate anion obtained by deprotonation of the 5-hydroxy group of rubrofusarin. It is the major microspecies at pH 7.3. It is a conjugate base of a rubrofusarin.	CC1=CC(=O)C2=C(C3=C(C=C(C=C3C=C2O1)OC)O)[O-]
11859618	The molecule is conjugate acid of tropinol arising from protonation of the tertiary amino group; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate acid of a tropinol.	C[NH+]1[C@@H]2CC[C@H]1CC(C2)O
70678637	The molecule is an inositol phosphoceramide(1-) having a tetracosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 and C-3 of the very-long-chain fatty acid. Major species at pH 7.3. It is a conjugate base of an Ins-1-P-Cer(t18:0/2,3-OH-24:0).	CCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](C(=O)N[C@@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)[C@@H]([C@H](CCCCCCCCCCCCCC)O)O)O)O
71668320	The molecule is an octadecenoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (6Z)-octadecenoic acid. It is a conjugate acid of a (6Z)-octadecenoyl-CoA(4-).	CCCCCCCCCCC/C=C\\CCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
53239716	The molecule is an amino disaccharide consisting of beta-D-galactopyranose and 2-acetamido-2-deoxy-beta-D-galactopyranose residues joined in sequence by a (1->2) glycosidic bond. It is an amino disaccharide and a member of acetamides. It derives from a beta-D-galactose and a N-acetyl-beta-D-galactosamine.	CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O)CO)O)O)CO)O)O
6741	The molecule is a 21-hydroxy steroid, a 17alpha-hydroxy steroid, a 20-oxo steroid, an 11beta-hydroxy steroid, a glucocorticoid, a 3-oxo-Delta(1),Delta(4)-steroid and a tertiary alpha-hydroxy ketone. It derives from a prednisolone.	C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@H]2[C@@]4(C1=CC(=O)C=C4)C)O)C)(C(=O)CO)O
439217	The molecule is a D-glucosamine 6-phosphate in which the anomeric centre has alpha-configuration. It derives from an alpha-D-glucosamine. It is a conjugate acid of an alpha-D-glucosamine 6-phosphate(1-).	C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)N)O)O)OP(=O)(O)O
86289641	The molecule is a pentasaccharide derivative consisting of an alpha-L-Rhap(III)-(1->2)-alpha-L-Rhap(II)-(1->3)-alpha-L-Rhap(I)-(1->3)-beta-D-GlcpNAc backbone carrying an additional N-acetyl-alpha-D-glucosaminyl residue at the 4-position of the GlcNAc residue at the reducing end. It has a role as an antigen.	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H](O[C@H]2O[C@H]3[C@H]([C@@H](O[C@H]([C@@H]3O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C)O[C@@H]5[C@H]([C@@H](O[C@@H]([C@H]5O)COC(=O)C)O)NC(=O)C)O)C)O)O)O)O)O
53481777	The molecule is an N-hydroxypentadecenoylsphingosine-1-phosphocholine in which the N-acyl group is specified as (8Z)-3-hydroxypentadec-8-enoyl. It has a role as a human urinary metabolite.	CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CC(CCCCC/C=C\\CCCC)O)O
23677060	The molecule is an inorganic sodium salt composed from sodium cations and arsenate anions in a 1:1 ratio. It has a role as a poison, a nephrotoxin and a hepatic steatosis inducing agent. It contains an arsenate(1-).	O[As](=O)(O)[O-].[Na+]
6558437	The molecule is a piperazine-2-carboxylic acid having (R)-configuration. It is a conjugate acid of a (R)-piperazine-2-carboxylate. It is an enantiomer of a (S)-piperazine-2-carboxylic acid. It is a tautomer of a (R)-piperazine-2-carboxylic acid zwitterion.	C1CN[C@H](CN1)C(=O)O
16755646	The molecule is an alpha-amino-acid cation that is the conjugate acid of ornithine having an anionic carboxy group and both amino groups protonated. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate acid of an ornithine.	C(CC(C(=O)[O-])[NH3+])C[NH3+]
57483975	The molecule is an organic ammonium salt comprising equimolar amounts of chlorfenac(1-) anions and ammonium cations. It has a role as a synthetic auxin and a herbicide. It contains a chlorfenac(1-).	C1=CC(=C(C(=C1Cl)CC(=O)[O-])Cl)Cl.[NH4+]
15222911	The molecule is a dimethoxyflavone that is the 5,7-di-O-methyl ether of tricetin. It has a role as a metabolite. It is a dimethoxyflavone and a dihydroxyflavone. It derives from a tricetin.	COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C(=C3)OC)O)OC)O
147311	The molecule is a member of the class of indoles that is indoline with hydroxy substituents at positions 5 and 6. It is a member of indoles and a member of catechols. It derives from a hydride of an indoline.	C1CNC2=CC(=C(C=C21)O)O
91862037	The molecule is an oligosaccharide sulfate consisting of 2-O-sulfo-beta-L-threo-hex-4-enopyranuronose and 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranose joined in sequence by a (1->4) glycosidic bond. It is a disaccharide, a member of sulfamic acids, an oligosaccharide sulfate, a monocarboxylic acid and an enol.	C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)NS(=O)(=O)O)O)O[C@H]2[C@@H]([C@H](C(=C(O2)C(=O)O)O)O)O)OS(=O)(=O)O
4125251	The molecule is a quaternary ammonium salt and a member of aminoacridines. It has a role as an intercalator and a fluorochrome. It contains an acridine yellow cation.	C[N+]1=C2C=C(C=CC2=C3C=CC(=CC3=C1C4=CC=C(C=C4)NCCCNC(=O)CN(CCN(CC(=O)O)CC(=O)[O-])CC(=O)O)N)N
86289180	The molecule is a polyunsaturated fatty acid anion that is the conjugate base of (11Z,14Z,17Z,20Z)-hexacosatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a very long-chain fatty acid anion, a polyunsaturated fatty acid anion and a hexacosatetraenoate. It is a conjugate base of an (11Z,14Z,17Z,20Z)-hexacosatetraenoic acid.	CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCC(=O)[O-]
444796	The molecule is an oligonucleotide comprised of four thymidine residues connected via 3'->5' phosphodiester linkages. It has a role as an epitope. It contains a thymidine 5'-monophosphate residue.	CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O[C@H]3C[C@@H](O[C@@H]3COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O)N5C=C(C(=O)NC5=O)C)N6C=C(C(=O)NC6=O)C)O
6654	The molecule is a monoterpene that is bicyclo[3.1.1]hept-2-ene substituted by methyl groups at positions 2 and 6. It has a role as a plant metabolite. It is a monoterpene and a bridged compound.	CC1=CCC2CC1C2(C)C
86290146	The molecule is a 3-oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxodotriacontanoic acid (3-oxolacceric acid). It is a 3-oxo-fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a 3-oxodotriacontanoyl-CoA(4-).	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
11235450	The molecule is a tetracyclic diterpenoid isolated from the seed kernels of Caesalpinia crista that has been found to exhibit antimalarial activity. It has a role as a metabolite and an antimalarial. It is an acetate ester, a cyclic ether, a tertiary alcohol, a tetracyclic diterpenoid, an enone and a methyl ester.	CC(=O)O[C@H]1C[C@@H]2[C@H](CC3=C([C@H]2C(=O)OC)C=CO3)[C@@]4([C@@]1(C(CCC4=O)(C)C)O)C
37873	The molecule is an alpha,beta-unsaturated monocarboxylic acid that is acrylic acid in which one of the hydrogens at position 3 is replaced by a hydroxy group. It is an alpha,beta-unsaturated monocarboxylic acid and a 2-hydroxy monocarboxylic acid. It derives from an acrylic acid. It is a conjugate acid of a 3-hydroxyacrylate.	C=C(C(=O)O)O
70678984	The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate and phosphonate OH groups of alpha-D-ribose 1-methylphosphonate 5-phosphate. It is an organophosphate oxoanion and an organophosphonate oxoanion. It is a conjugate base of an alpha-D-ribose 1-methylphosphonate 5-phosphate.	CP(=O)([O-])O[C@@H]1[C@@H]([C@@H]([C@H](O1)COP(=O)([O-])[O-])O)O
73427387	The molecule is a glycodihydroceramide having an alpha-D-galactopyranosyl residue at the O-1 position and a (2R)-2-[(1E)-3-oxo-3-phenylpropanoyl]amino group at the N-1 position. It has a role as a mouse metabolite. It derives from an alpha-D-galactose.	CCCCCCCCCCCCCC[C@H]([C@H]([C@H](/C=C/[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCCC2=CC=CC=C2)O)O
70678555	The molecule is a cobalt-corrinoid heptacarboxylic acid that is a synthetic analogue of vitamin B12 in which eight methyl groups have been introduced into the tetrapyrrole framework, together with ring contraction. It is a cobalt-corrinoid heptacarboxylic acid and a precorrin. It is a conjugate acid of a cobalt-precorrin-8(7-).	CC1C2=N[C@@](CC3=C([C@](C(=N3)/C(=C\\4/[C@H]([C@]([C@@]([N-]4)([C@H]5[C@@H]([C@@](C1=N5)(C)CCC(=O)O)CC(=O)O)C)(C)CC(=O)O)CCC(=O)O)/C)(C)CC(=O)O)CCC(=O)O)(C(=C2CCC(=O)O)C)C.[Co]
132472302	The molecule is a steroid sulfate that is 5alpha-cholestan-3beta-ol carrying an additional oxo substituent at position 7 and a sulfo substituent at position 24. It has a role as a human metabolite. It is a 24-sulfate steroid, a 3beta-hydroxy steroid, a cholestanoid, a 7-oxo steroid and a steroid sulfate. It derives from a (5alpha)-cholestan-3beta-ol.	C[C@@H](C[C@@H]([C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)OS(=O)(=O)O)C(C)C
102574038	The molecule is an oxysterol that is cholesterol which is substituted by a hydroxy group at position 24. A structural analogue of cholesterol, it is absorbed by cells and can inhibit cholesterol synthesis and cell proliferation. It has a role as an anticholesteremic drug, a neuroprotective agent, an apoptosis inducer, a human metabolite and a mouse metabolite. It is a 3beta-sterol, a 24-hydroxy steroid, an oxysterol and a 3beta-hydroxy-Delta(5)-steroid. It derives from a cholesterol.	C[C@H](CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)CO
11338503	The molecule is an all-trans-retinyl ester obtained by formal condensation of the carboxy group of octanoic acid with the hydroxy group of all-trans-retinol. It is an all-trans-retinyl ester and an octanoate ester.	CCCCCCC(=O)OC/C=C(\\C)/C=C/C=C(\\C)/C=C/C1=C(CCCC1(C)C)C
5289590	The molecule is the straight-chain keto form of D-fructose. It has a role as a sweetening agent. It is a keto-D-fructose and a ketohexose.	C([C@H]([C@@H](C(=O)CO)O)O)O
11551966	The molecule is a benzoate ester resulting from the formal condensation of benzoic acid with hexadecan-1-ol (palmityl alcohol). It is a benzoate ester and a hexadecanoate ester. It derives from a benzoic acid and a hexadecan-1-ol.	CCCCCCCCCCCCCCCCOC(=O)C1=CC=CC=C1
135411	The molecule is a naphthoic acid that is 1-naphthoic acid substituted at position 2 by a 3-adamantyl group which in turn is substituted at positions 4 and 7 by hydroxy and 2-naphthylcarbonyl groups respectively. It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor, a non-steroidal anti-inflammatory drug and a dermatologic drug. It is a naphthoic acid, a member of adamantanes and a monocarboxylic acid.	C1C2CC3CC1CC(C2)(C3)C4=C(C=CC(=C4)C5=CC6=C(C=C5)C=C(C=C6)C(=O)O)O
23723101	The molecule is the maleic acid salt of (2R)-brompheniramine. A histamine H1 receptor antagonist, it is used for the symptomatic relief of allergic conditions, including rhinitis and conjunctivitis. It has a role as an anti-allergic agent. It contains a (2R)-brompheniramine.	CN(C)CCO[C@@H](C1=CC=C(C=C1)Cl)C2=CC=CC=N2.C(=C\\C(=O)O)\\C(=O)O
14057236	The molecule is a hydroperoxyoctadecatrienoic acid that is (9Z,11E,15Z)-octadecatrienoic acid in which the hydroperoxy group is located at position 13. It is a conjugate acid of a (9Z,11E,15Z)-13-hydroperoxyoctadecatrienoate.	CC/C=C\\CC(/C=C/C=C\\CCCCCCCC(=O)O)OO
71627260	The molecule is a mannooligosaccharide derivative consisting of a D-mannosyl residue beta-linked to a 5-aminopentyl group and which carries two alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl units linked (1->3) and (1->6).	C(CCN)CCO[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O
12473	The molecule is a pyridinemonocarboxylic acid in which the carboxy group is located at position 3 of the pyridine ring. It has a role as a metabolite.	C1=CNC(=C1)C(=O)O
151842	The molecule is a hydroxy fatty acid that is docosanoic (behenic) acid substituted by a hydroxy group at position 13. It is a hydroxy fatty acid, a long-chain fatty acid and a straight-chain fatty acid. It derives from a docosanoic acid. It is a conjugate acid of a 13-hydroxydocosanoate.	CCCCCCCCCC(CCCCCCCCCCCC(=O)O)O
25245298	The molecule is a primary ammonium ion that is the conjugate acid of psychosine, obtained by protonation of the primary amino function. It is a conjugate acid of a psychosine.	CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[NH3+])O
53239801	The molecule is an organophosphate oxoanion that is the conjugate base of propanoyl-AMP, arising from deprotonation of the phosphate OH group; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a propanoyl-AMP.	CCC(=O)OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O
13344	The molecule is a potassium salt that is the trisodium salt of citric acid. It has a role as a diuretic. It contains a citrate(3-).	C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[K+].[K+].[K+]
56927709	The molecule is a hygromycin cation obtained by protonation of the three amino groups of hygromycin B; major species at pH 7.3. It is a conjugate acid of a hygromycin B.	C[NH2+][C@H]1C[C@H]([C@@H]([C@H]([C@@H]1O)O[C@H]2[C@@H]3[C@H]([C@H]([C@H](O2)CO)O)O[C@@]4(O3)[C@@H]([C@H]([C@H]([C@H](O4)C(CO)[NH3+])O)O)O)O)[NH3+]
53477664	The molecule is an organic triphosphate formed by condensation between the gamma-phospho group of 2',3'-dideoxythymidine 5'-triphosphate and ethanol. It derives from a ddTTP and an ethanol.	CCOP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]1CC[C@@H](O1)N2C=C(C(=O)NC2=O)C
5281887	The molecule is a steroid glucosiduronic acid that is 17beta-estradiol in which the hydroxy hydrogen at position 17 has been replaced by a beta-D-glucuronyl residue. It is a steroid glucosiduronic acid, a 3-hydroxy steroid, a member of phenols and a beta-D-glucosiduronic acid. It derives from a 17beta-estradiol. It is a conjugate acid of a 17beta-estradiol 17-glucosiduronate.	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)CCC5=C3C=CC(=C5)O
54679752	The molecule is a tetrahydroxyflavone that is flavone substituted by hydroxy groups at positions 5, 7, 2' and 4' respectively. It has a role as a plant metabolite. It derives from a flavone.	C1=CC(=C(C=C1O)O)C2=C(C3=C(C=C(C=C3)O)OC2=O)O
138911140	The molecule is a glycosyloxyflavone that is myricetin 3-O-[beta-D-glucosyl-(1->2)-alpha-L-rhamnoside] in which the terminal glucose residue has been acetylated at position 6. Identified in PMID:23549747 Fig. S21 peak 4. It is a pentahydroxyflavone, a glycosyloxyflavone, a disaccharide derivative and a member of acetamides. It derives from a myricetin 3-O-[beta-D-glucosyl-(1->2)-alpha-L-rhamnoside]. It is a conjugate acid of a myricetin 3-O-[(6-O-acetyl-beta-D-glucosyl)-(1->2)-alpha-L-rhamnoside](1-).	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)C)O)O)O)O)O
452704	The molecule is a member of the class of xanthene dyes that is 9-phenylxanthene substituted at positions 2 and 7 by bromo groups, at position 3 by a hydroxy group and at position 6 by a 3-nitro-4-hydroxy-5-bromophenoxy group. It has a role as a fluorescent dye and a histological dye. It is a member of xanthenes, an organobromine compound, a member of phenols and a C-nitro compound. It is a conjugate acid of an eosin b(2-).	C1=CC=C2C(=C1)C(=O)OC23C4=CC(=C(C(=C4OC5=C(C(=C(C=C35)[N+](=O)[O-])O)Br)Br)O)[N+](=O)[O-]
86289525	The molecule is a phenolate anion resulting from the deprotonation of the hydroxy group at position 7 of pseudobaptigenin. The major species at pH 7.3. It is a conjugate base of a pseudobaptigenin.	C1OC2=C(O1)C=C(C=C2)C3=COC4=C(C3=O)C=CC(=C4)[O-]
97051	The molecule is a tripeptide consisting of one glycine and two proline residues joined in sequence. It is a tautomer of a Gly-Gly-Pro zwitterion.	C1C[C@H](N(C1)C(=O)CNC(=O)CN)C(=O)O
131801209	The molecule is a disaccharide derivative consisting of an alpha-L-rhamnosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-3 a beta-L-rhamnosyl residue. It is a disaccharide derivative and a glycoside.	C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)O[C@@H]2[C@H]([C@@H](O[C@H]([C@@H]2O)OCCCCCN)C)O)O)O)O
72551578	The molecule is a polyunsaturated fatty acid anion that is the conjugate base of 20-HEPE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion, a polyunsaturated fatty acid anion, a hydroxy fatty acid anion and a HEPE(1-). It derives from an all-cis-5,8,11,14,17-icosapentaenoate. It is a conjugate base of a 20-HEPE.	C(C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCO)CC(=O)[O-]
121232656	The molecule is a guaiacyl lignin that is glycosmisic acid in which the hydrogen of the phenolic hydroxy group is replaced by a sulfo group. It has a role as a plant metabolite. It is an alpha,beta-unsaturated monocarboxylic acid, a member of 1-benzofurans, a primary alcohol, a guaiacyl lignin and an aryl sulfate. It derives from a glycosmisic acid.	COC1=CC(=CC2=C1OC(C2COS(=O)(=O)O)C3=CC(=C(C=C3)O)OC)/C=C/C(=O)O
439972	The molecule is a methyl ester resulting from the formal condensation of the carboxy group of (3alphaS)-strictosidine with methanol. It is a methyl ester, an organic heterotetracyclic compound, a monoterpenoid indole alkaloid, an enol ether, a cyclic ketal, a tertiary amino compound and a secondary alcohol. It derives from a (3alphaS)-strictosidine. It is a conjugate acid of a 3alpha(S)-strictosidine(1+).	COC(=O)C1=CO[C@H]([C@@H]([C@@H]1C[C@H]2C3=C(CCN2)C4=CC=CC=C4N3)C=C)O
44389277	The molecule is a gallate ester obtained by the formal condensation of gallic acid with the hydroxy group at position 7 of 4,5-dihydroxycyclohexane. Isolated from the leaves of Pithecellobium clypearia, it exhibits antiviral activity. It has a role as a metabolite and an antiviral agent. It is a gallate ester and a trihydroxyflavan. It derives from a flavan.	C1CC(=O)OC1CC2=CC(=C(C(=C2)O)O)O
57339222	The molecule is a dipeptide obtained by formal condensation of the carboxy group of (3R)-3-methyl-D-ornithine with the amino group of L-lysine. It is a conjugate base of a N(6)-[(3R)-3-methyl-D-ornithyl]-L-lysinium(1+).	C[C@H](CCN)[C@H](C(=O)NCCCC[C@@H](C(=O)O)N)N
129320291	The molecule is conjugate acid of 16-hydroxytabersonine arising from protonation of the tertiary amino function. It is a conjugate acid of a 16-hydroxytabersonine.	CC[C@]12C[C@@](C3=NC4=CC=CC=C4[C@]35[C@H]1[NH+](CC5)CC=C2)(C(=O)OC)O
15276226	The molecule is a monoterpenoid alcohol that is citronellal which has been substituted by an oxo group at position 8 and in which the methyl group at position 3 has undergone hydration to give the corresponding secondary alcohol. It is an oxo monoterpenoid, a secondary alcohol, an olefinic compound and a monoterpenoid. It derives from a citronellal.	C/C(=C\\CCC(C)(C=C)O)/C=O
52940203	The molecule is an amino sugar that consists of 2,4-dideoxy-alpha-D-glucopyranose having the hydroxy groups at positions 2 and 4 replaced by acetamido groups. It is an amino sugar and a dideoxyhexose derivative.	C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)NC(=O)C)O)NC(=O)C
135398680	The molecule is a GDP-L-galactose in which the L-galactose fragment has beta-configuration at its anomeric centre. It is a conjugate acid of a GDP-beta-L-galactose(2-).	C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O[C@@H]4[C@H]([C@@H]([C@@H]([C@@H](O4)CO)O)O)O)O)O)N=C(NC2=O)N
129011070	The molecule is an androstanoid that is 5alpha-dihydrotestosterone carrying an additional hydroxy susbstituent at position 19 and a methyl susbstituent at position 17. It has a role as a human urinary metabolite. It is a 3-oxo-5alpha-steroid, a 17beta-hydroxy steroid, an androstanoid, a 19-hydroxy steroid and a primary alcohol. It derives from a 17beta-hydroxy-5alpha-androstan-3-one. It derives from a hydride of a 5alpha-androstane.	C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)CO
152841	The molecule is a member of the class of depsidones that is 11H-dibenzo[b,e][1,4]dioxepine substituted by hydroxy groups at positions 3 and 8, a chloro group at position 7, methyl groups at positions 1 and 6, an oxo group at position 11, a formyl group at position 4 and a 3-hydroxy-2-methyl-2-oxo-3,3-dihydro-2H-pyran-6-yl group at position 5. It is a lichen metabolite isolated from several Psoroma species. It has a role as an apoptosis inducer, an antineoplastic agent and a lichen metabolite. It is an aromatic ether, an organochlorine compound, a member of depsidones, an enone, an organic heterotricyclic compound, a polyphenol, a aromatic ketone and a tertiary alpha-hydroxy ketone.	CC1=C2C(=O)CC(OC2=C(C3=C1OC4=C(C(=C(C(=C4C(=O)O3)C)Cl)O)C=O)O)(C)C
5281757	The molecule is a flavonoid C-glycoside that is isoswertianin in which the hydroxy group at position 7 is replaced by a beta-D-glucopyranosyl residue. It has a role as a plant metabolite, an antioxidant and an anti-inflammatory agent. It is a flavonoid C-glycoside, a flavone glycoside and a trihydroxyflavone. It derives from an isoswertianin.	C1=CC(=CC=C1C2=COC3=C(C2=O)C(=CC(=C3[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O
53357352	The molecule is a hydroxy-cannabidiol that is cannabidiol in which one of the two hydrogens at position 2 of the pentyl chain has been replaced by a hydroxy group. It is a metabolite of cannabidiol by human liver microsomes, produced by CYP3A. It has a role as a human xenobiotic metabolite. It is a hydroxy-cannabidiol, an olefinic compound, a member of resorcinols and a tertiary alcohol.	CC1=C[C@H]([C@@H](CC1)C(=C)C)C2=C(C=C(C=C2O)CCCC(C)O)O
9986866	The molecule is a member of the class of dibenzofurans that is dibenzo[b,d]furan-1(9bH)-one substituted by a methoxy group at position 3, hydroxy groups at positions 7 and 9b, methyl groups at positions 2 and 9b and a 3-methoxy-2-oxopropyl group at position 3. It has been isolated from the fermentation broth of the fungal culture Penicillium solitum. It has a role as a Penicillium metabolite. It is a member of dibenzofurans, a member of phenols, an aromatic ether, a gamma-lactone and a methyl ester.	COC1=C(C2=C(C(=C1)O)C(=C3C(=C2)CC(OC3=O)CC(=O)OC)O)C4=C(C=C(C5=C4C=C6CC(OC(=O)C6=C5O)CC(=O)OC)O)OC
10430190	The molecule is a member of the class of fluoren-9-ols that is 9H-fluoren-9-ol substituted by methoxy groups at positions 2, 3, 4, 5 and 6 and a methylamino group at position 1. It is isolated from the red alga Laurencia glandulifera and exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a member of fluoren-9-ols and a secondary amino compound.	CNCCC1=C2C=CC3=CC(=C(C=C3C2=C(C(=C1OC)OC)OC)OC)OC
6918840	The molecule is a rebaudioside that is rebaudioside A in which the hydroxy group at position 3 of the beta-D-glucosyl ester moiety has been converted to the corresponding beta-D-glucoside. Found in minute quantities in the leaves of Stevia rebaudiana. It has a role as a sweetening agent. It is a tetracyclic diterpenoid, a rebaudioside and a sophoroside. It derives from a beta-D-Glcp-(1->2)-[beta-D-Glcp-(1->3)]-beta-D-Glcp and a rebaudioside A.	C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O
6419706	The molecule is a gluconate that is the conjugate base of D-gluconic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a D-gluconic acid. It is an enantiomer of a L-gluconate.	C([C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O)O
11127621	The molecule is a pyridinemonocarboxylic acid that is nicotinic acid substituted by a methyl group at C-2 and a 4-carboxyphenyl group at C-5. It is a metabolite of the nicotinic acetylcholine receptor agonist alcuronium. It has a role as a drug metabolite. It derives from a nicotinic acid.	CC1=CC(=NC=C1)C2=NC=CC(=C2)C(=O)O
16599	The molecule is an iminium salt composed of 4-{4-[methyl(phenyl)amino]-4-(dimethylamino)naphthalen-1-yl}methylidene-N,N-dimethylcyclohexa-2,5-dien-1-iminium and chloride ions in a 1:1 ratio. It can be used as a histological dye. It has a role as a histological dye and a fluorochrome. It is an iminium salt and an organic chloride salt. It contains a neutral red(1+).	CC[NH+]=C1C=CC(=C(C2=CC=C(C=C2)N(C)C)C3=CC=C(C=C3)N(C)C)C4=CC=CC=C14.[Cl-]
17756116	The molecule is a member of the class of furanocoumarins that is 5,6-dimethyl-4-(4-methoxy-4-oxobutyl)-3-oxo-2,3-dihydro-4H-furo[3,2-g]chromene carrying an additional methyl substituent at position 9. It is a furanocoumarin, an aromatic ether, an enone and a methyl ester.	CC1=CC2=CC(=O)C=C3C2=C(N1CCCC(=O)OC)C=C(O3)C
25246140	The molecule is a lipid A comprising lipid A glycosylated with two 3-deoxy-D-manno-octulosonic acid (KDO) residues and carrying an additional palmitoleoyl-myristoyl group. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a (KDO)2-(palmitoleoyl-myristoyl)-lipid A(6-).	CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)(O)O)CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O)O[C@@]3(C[C@H]([C@H]([C@H](O3)[C@@H](CO)O)O)O)C(=O)O)C(=O)O)OC[C@@H]4[C@H]([C@@H]([C@H]([C@H](O4)OP(=O)(O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCC/C=C\\CCCCCC
99642563	The molecule is an N-acyl-(2S)-hydroxyglycine resulting from the formal condensation of octanoic acid (caprylic acid) with the amino group of (2S)-hydroxyglycine. It derives from an octanoic acid. It is a conjugate acid of a N-octanoyl-(2S)-hydroxyglycinate.	CCCCCCCC(=O)N[C@H](C(=O)O)O
136249538	The molecule is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of GDP-N-acetyl-alpha-D-perosamine. It is a conjugate base of a GDP-N-acetyl-alpha-D-perosamine.	C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=C(NC4=O)N)O)O)O)O)NC(=O)C
126456491	The molecule is the ketoaldonic acid phosphate formed formally from D-erythronic acid by oxidation of the 3-hydroxy group to an oxo group and phosphorylation at the 1-hydroxy group. It derives from a D-erythronic acid. It is a conjugate acid of a (R)-2-hydroxy-3-oxo-4-(phosphonatooxy)butanoate(3-). It is an enantiomer of a (S)-2-hydroxy-3-oxo-4-(phosphonooxy)butanoic acid.	C(C(=O)[C@H](C(=O)O)O)OP(=O)(O)O
7368	The molecule is a member of the class of (trifluoromethyl)benzenes that is benzene substituted by a trifluoromethyl group. It has a role as a neurotoxin.	C1=CC=C(C=C1)C(F)(F)F
5282317	The molecule is a hydrate that is the dihydrate form of the calcium salt of mupirocin. It is used as an antibacterial drug for the treatment of skin infections. It has a role as an antibacterial drug and a protein synthesis inhibitor. It contains a calcium mupirocin (anhydrous).	C[C@@H]([C@@H](O)C)[C@@H]1O[C@H]1C[C@@H]2[C@H]([C@H]([C@@H](OC2)C/C(=C/C(=O)OCCCCCCCCC(=O)[O-])/C)O)O.C[C@@H]([C@@H](O)C)[C@@H]1O[C@H]1C[C@@H]2[C@H]([C@H]([C@@H](OC2)C/C(=C/C(=O)OCCCCCCCCC(=O)[O-])/C)O)O.O.O.[Ca+2]
7269401	The molecule is a dicarboxylic acid dianion obtained by the deprotonation of both the carboxy groups of 5-carboxypenta-2,4-dienoic acid. It is a conjugate base of a 5-carboxypenta-2,4-dienoic acid.	C(=C/C(=O)[O-])\\C=C\\C(=O)[O-]
111804	The molecule is a naphthalenesulfonic acid that is naphthalene-2,7-disulfonic acid carrying additional hydroxy and (2,4-dimethylphenyl)diazenyl substituents at positions 3 and 4 respectively. The disodium salt is the biological stain 'azophloxine'. It is a member of azobenzenes, a naphthalenesulfonic acid and a member of naphthols. It is a conjugate acid of a 4-[(2,4-dimethylphenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonate.	CC1=CC(=C(C=C1)N=NC2=C3C=CC(=CC3=CC(=C2O)S(=O)(=O)O)S(=O)(=O)O)C
17756750	The molecule is the (S)-enantiomer of dihydrocamalexic acid. It is a conjugate acid of a (S)-dihydrocamalexate. It is an enantiomer of a (R)-dihydrocamalexic acid.	C1[C@@H](N=C(S1)C2=CNC3=CC=CC=C32)C(=O)O
6755	The molecule is a member of the class of 1,4-naphthoquinones that is 1,4-naphthoquinone in which the hydrogen at position 2 has been replaced by a hydroxy group. It has a role as a metabolite, an antimicrobial agent, an antineoplastic agent and a plant metabolite. It is a member of 1,4-naphthoquinones and a member of naphthols.	C1=CC=C2C(=C1)C(=CC(=O)C2=O)O
121412669	The molecule is a member of the class of condensed ureas that is urea in which one of the amino groups has been converted into the corresponding carboxamide, while the other has been converted into the corresponding carboxylic acid. It is a member of condensed ureas, a monocarboxylic acid and a N-acylurea. It is a conjugate acid of a 1-carboxylatoamino-3-oxotriazanium.	C(=O)(N)NC(=O)NC(=O)O
177447	The molecule is the stable isotope of sulfur with relative atomic mass 35.9720714 and nuclear spin (3)/2. The most abundant (95.02 atom percent) isotope of naturally occurring sulfur.	[36SH2]
9883933	The molecule is a dicarboxylic acid monoester that is the mono-N-isopropyl derivative of meprobamate (which is a significant metabolite). Carisoprodol is a sedating antimuscular relaxant and is used as a muscle relaxant in the symptomatic treatment of musculoskeletal conditions associated with painful muscle spasm. It has a role as a muscle relaxant. It is a carbamate ester, a gamma-amino acid and a dicarboxylic acid monoester. It derives from a gamma-aminobutyric acid and a meprobamate.	CC(C)C(=O)OC(C)OC(=O)NCC1(CCCCC1)CC(=O)O
5479113	The molecule is a diterpenoid of the class of daphnane-type terpenes. It is isolated from Trigonostemon reidioides and has been shown to exhibit insecticidal activity. It has a role as a metabolite and an insecticide. It is a benzoate ester, a diterpenoid, an ortho ester, an epoxide and a terpene lactone.	C[C@H]1C[C@H]2[C@@]34[C@@H]([C@H]5[C@@]6([C@@H]([C@@H]3[C@H]7[C@](O7)([C@H]([C@@]2([C@H]1OC(=O)/C=C/C=C\\[C@H]([C@H]8CC[C@@H]([C@@H]8C)C[C@@]6(C)O)OC(=O)C9=CC=CC=C9)O)O)CO)O[C@](O5)(O4)C1=CC=CC=C1)O)C
53326128	The molecule is an abietane diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is an abietane diterpenoid, a cyclic ether and a tetracyclic diterpenoid.	CC(C)C1=C(C=C2C(=C1)CC[C@@H]3[C@]24CCC[C@@]3(CO[C@H]4O)C)O
46242512	The molecule is a tricyclic diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is a tricyclic diterpenoid, a gamma-lactone, a primary alcohol, a cinnamate ester and an epoxide.	C[C@@H]1CC[C@@H]2[C@@H]1[C@@H]([C@@]3(C[C@H]([C@]2(O3)C)OC(=O)CO)C(C)C)OC(=O)/C=C/C4=CC=CC=C4
724	The molecule is a 3-phosphoglyceric acid having the phospho group attached at the 3-position. It has a role as a human metabolite and a mouse metabolite. It is a conjugate acid of a 3-phosphoglycerate(2-) and a 3-phosphoglycerate.	C(C(C(=O)O)O)OP(=O)(O)O
5312586	The molecule is a 2-nonenoic acid having its double bond in the trans configuration. It is an intermediate metabolite in the fatty acid synthesis. It has a role as a human metabolite. It is a conjugate acid of an (E)-non-2-enoate.	CCCCCC/C=C/C(=O)O
15381	The molecule is a member of the class of pyrrolidine N-oxides obtained by oxidation of the nitrogen atom of 2-pyrrolidin-1-ol. It has a role as a mouse metabolite. It is a member of pyrrolidine N-oxides and a secondary alcohol. It derives from a 2-pyrrolidin-1-ol.	C1CN2CCC1C(C2)O
3032615	The molecule is a thiouridine in which the oxygen replaced by sulfur is that at C-3. It is a thiouridine and a nucleoside analogue.	C1=CN(C(=O)NC1=S)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
62348	The molecule is a member of the class of phenols that is phenol substituted by a hydroxymethyl group at position 4 and a methoxy group at position 2 respectively. It is a member of phenols, a primary alcohol and a monomethoxybenzene.	COC1=C(C=CC(=C1)CO)O
6436630	The molecule is a 3-acyl-sn-glycerol that is the S-enantiomer of 1-monolinolein. It is a 1-monolinolein and a 3-acyl-sn-glycerol. It is an enantiomer of a 1-linoleoyl-sn-glycerol.	CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@H](CO)O
118429016	The molecule is an aminouracil that is D-ribitol in which the hydroxy group at position 1 is substituted by the 6-amino group of 6-amino-5-(2-oxopropylideneamino)uracil. Unstable mucosal-associated invariant T (MAIT)-activating antigen, formed by non-enzymatic reaction between 5-amino-6-D-ribitylaminouracil and 2-oxopropylideneamino (glyoxal). It has a role as an antigen.	CC(=O)/C=C/C1=C(NC(=O)NC1=O)CC[C@@H]([C@@H]([C@@H](CO)O)O)O
529	The molecule is a monophosphate glycolic acid having the phosphate group at the 2-position. It has a role as an Escherichia coli metabolite. It derives from a glycolic acid. It is a conjugate acid of a 2-phosphoglycolate(3-).	C(C(=O)O)OP(=O)(O)O
5460953	The molecule is an optically active form of phenylalaninate having D-configuration. It is a conjugate base of a D-phenylalanine. It is an enantiomer of a L-phenylalaninate.	C1=CC=C(C=C1)C[C@H](C(=O)[O-])N
86290129	The molecule is a hydroxy fatty acid anion that is the conjugate base of omega-hydroxy-15-methylpalmitic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy fatty acid anion, a long-chain fatty acid anion, a branched-chain saturated fatty acid anion and a methyl-branched fatty acid anion. It is a conjugate base of an omega-hydroxy-15-methylpalmitic acid.	CC(CCCCCCCCCCCCCC(=O)[O-])CO
131708362	The molecule is a heparin octasaccharide consisting of 4-deoxy-2-O-sulfo-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, 2-O-sulfo-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, 2-O-sulfo-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, 2-O-sulfo-L-idopyranuronosyl, and 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranose joined in sequence by alpha-(1->4) linkages. Sequence: DUA2S-GlcNS6S-IdoA2S-GlcNS6S-IdoA2S-GlcNS6S-IdoA2S-GlcNS. It is a heparin octasaccharide, an oligosaccharide sulfate and an amino octasaccharide.	C1=C(O[C@H]([C@@H]([C@H]1O)OS(=O)(=O)O)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)NS(=O)(=O)O)O[C@H]3[C@@H]([C@H]([C@@H](O[C@H]3C(=O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)NS(=O)(=O)O)O[C@H]5[C@@H]([C@H]([C@@H](O[C@H]5C(=O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)NS(=O)(=O)O)O[C@H]7[C@@H]([C@H]([C@@H](O[C@H]7C(=O)O)O[C@@H]8[C@H](O[C@@H]([C@@H]([C@H]8O)NS(=O)(=O)O)O)CO)OS(=O)(=O)O)O)COS(=O)(=O)O)OS(=O)(=O)O)O)COS(=O)(=O)O)OS(=O)(=O)O)O)COS(=O)(=O)O)C(=O)O
91972264	The molecule is the conjugate base of ketomycolic acid type-1 (XII). A class of mycolic acids characterized by the presence of two proximal cis-cyclopropyl groups followed by a distal oxo group and a (CH-CH3) fragment of (S) stereochemistry in the meromycolic chain.	CC[C@H](C)C(=O)CC1CC1CC2CC2C[C@H]([C@@H](CC)C(=O)[O-])O
2746	The molecule is a benzamide obtained via formal condensation of 4-acetamidobenzoic acid and 2-aminobenzamide. It has a role as an anti-arrhythmia drug. It is a member of benzamides and a member of acetamides.	CC(=O)NC1=CC=C(C=C1)C(=O)NC2=CC=CC=C2N
49852403	The molecule is a carbohydrate acid derivative anion resulting from the deprotonation of all ten sulfate groups of fondaparinux. The major species at pH 7.3. It has a role as an anticoagulant. It is a conjugate base of a fondaparinux.	CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COS(=O)(=O)[O-])O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](O2)C(=O)[O-])O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COS(=O)(=O)[O-])O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)[O-])O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COS(=O)(=O)[O-])O)O)NS(=O)(=O)[O-])O)O)OS(=O)(=O)[O-])NS(=O)(=O)[O-])O)OS(=O)(=O)[O-])O)NS(=O)(=O)[O-]
44558527	The molecule is a dithiocarbamate salt that is the ammonium salt of ethylenebis(dithiocarbamic acid). A fungicide used on various crops including on cotton, capsicums, onions and rice crops, it is considered to be a carcinogen, so is not licensed for use within the European Union. It has a role as an antifungal agrochemical. It is a dithiocarbamate salt and an ammonium salt. It contains an ethylenebis(dithiocarbamate).	C(CNC(=S)[S-])NC(=S)[S-].[NH4+].[NH4+]
10880539	The molecule is a 6-sulfo-D-quinovose (6-deoxy-6-sulfo-D-glucopyranose) that has alpha configuration at the anomeric centre. It is a conjugate acid of a 6-sulfo-alpha-D-quinovose(1-).	C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O)S(=O)(=O)O
101659112	The molecule is a methyl ester resulting from the formal condensation of the carboxy group of fluthiacet-methyl with methanol. It is a proherbicide for fluthiacet-methyl and is used for the control of broad-leaved weeds in crops such as maize and soya. It has a role as an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor, a proherbicide and an agrochemical. It is an organic sulfide, a methyl ester, a member of monochlorobenzenes, a member of monofluorobenzenes and a thiadiazolopyridazine. It derives from a fluthiacet-methyl.	COC(=O)CSC1=C(C=C(C(=C1)N2C(=O)N3CCCCN3C2=S)F)Cl
10884902	The molecule is a pyridoisoquinoline comprising emetam having hydroxy groups at the 6'- and 9-positions and methoxy substituents at the 7'-, 10- and 11-positions. It derives from a hydride of an emetan.	CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@H]4C5=CC(=C(C=C5CCN4)O)O)OC)OC
92136127	The molecule is a cationic xanthene dye having two fluoro substituents at the 2- and 7-positions, a 2,4-dicarboxyphenyl group at the 9-position and a 3-[(2-carboxyethyl)amino]-2-[(2-methoxyphenyl)amino]propyl group at the 5-position. It has a role as a fluorochrome. It is a xanthene dye and an iminium ion.	COC1=CC(=C(C=C1)N(CC(=O)O)CC(=O)O)OCCOC2=C(C=CC(=C2)C3=C4C=C(C(=O)C=C4OC5=CC(=C(C=C53)F)O)F)NCC(=O)O
86289760	The molecule is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from 9-hydroxynonanoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside, a monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a 9-hydroxynonanoic acid.	C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCC(=O)O)O)OC(=O)C2=CNC3=CC=CC=C32
90659808	The molecule is a beta-D-glucosyl-(1<->1')-N-acylsphinganine in which the acyl group specified is docosanoyl. It has a role as a mouse metabolite. It derives from a docosanoic acid.	CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](CCCCCCCCCCCCCCC)O
445675	The molecule is a UDP-sugar having N-acetyl-alpha-D-glucosamine as the sugar component. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from an UDP-D-glucosamine. It is a conjugate acid of an UDP-N-acetyl-alpha-D-glucosamine(2-).	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)O
12555	The molecule is a member of the class of benzimidazoles that is 1-benzylidene-1H-benzimidazole substituted at position N-1 by a 3-(dimethylamino)propyl group and at position O-1 by a 3-phenylpropyl group. A locally-acting nonsteroidal anti-inflammatory drug with additional local anaesthetic and analgesic properties. It has a role as a non-narcotic analgesic, a non-steroidal anti-inflammatory drug, a local anaesthetic, a xenobiotic and an environmental contaminant. It is a member of benzimidazoles, a tertiary amino compound and an aromatic ether. It is a conjugate base of a benzydamine(1+).	CN(C)CCCOC1=NN(C2=CC=CC=C21)CC3=CC=CC=C3
65492	The molecule is a dicarboxylic acid diamide that consists of 3-amino-2,4,6-triiodobenzoic acid in which the amino groups at positions 3 and 5 are substituted by 2,3-dihydroxypropyl groups and in which the carboxy group is substituted by a [(2S)-2-hydroxy-3-oxopropyl]amino group. A water soluble x-ray contrast agent for intravascular administration. It has a role as a radioopaque medium, an environmental contaminant and a xenobiotic. It is an organoiodine compound, a secondary alcohol, a primary alcohol and a dicarboxylic acid diamide.	C[C@@H](C(=O)NC1=C(C(=C(C(=C1I)C(=O)NC(CO)CO)I)C(=O)NC(CO)CO)I)O
12416228	The molecule is a heteroarenecarbaldehyde that is pyridinecarbaldehyde substituted by a hydroxymethyl group at position 2. It is a member of pyridines, a heteroarenecarbaldehyde and a primary alcohol.	C1=C(NC(=C1)C=O)CO
45380430	The molecule is a monocarboxylic acid amide resulting from the formal condensation of the carboxy group of 2-{2-[({(E)-[(3E)-4-(4-chlorophenyl)but-3-en-2-ylidene]amino}oxy)methyl]phenyl}-3-methoxyprop-2-enoic acid with the amino group of methylamine. A fungicide used for control of leaf blotch, leaf rust and powdery mildew on wheat and other fungal diseases on cucumbers, tomatoes and grapes. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor and an antifungal agrochemical. It is an oxime O-ether, a member of monochlorobenzenes, an enol ether, an enamide fungicide, a methoxyacrylate strobilurin antifungal agent and a monocarboxylic acid amide.	C/C(=N\\OCC1=CC=CC=C1/C(=N\\OC)/C(=O)NC)/C=C/C2=C(C=CC=C2Cl)Cl
60146	The molecule is a hydrochloride salt resulting from the reaction of equimolar amounts of ent-tamsulosin and hydrogen chloride. It is an enantiomer of a tamsulosin hydrochloride.	CCOC1=CC=CC=C1OCCN[C@@H](C)CC2=CC(=C(C=C2)OC)S(=O)(=O)N.Cl
42647297	The molecule is a member of the class of quinazolines that is 5,8-dihydroquinazoline-2,4-dione which is substituted at position 3 by the c-terminal amino group of N-[(5,3-difluorocyclopentyl)amino]-3-methylbenzamide, and at position 6 by a 2-methyl-1-phenylcycloprop-2-yl group. It is a potent, reversible inhibitor of the Raf kinase B-Raf(V600E). It has a role as a B-Raf inhibitor and an antineoplastic agent. It is an organofluorine compound, a member of cyclopropanes, a member of quinazolines, an aromatic amine and a secondary carboxamide.	CC1=C(C=C(C=C1)C(=O)NC2CC2)NC3=CC(=O)N(C4=C3C=NN4C5=C(C=C(C=C5)F)F)C
91851320	The molecule is a linear amino trisaccharide consisting of a chain of a 2-acetamido-beta-D-glucosyl residue, linked (1->3) to an alpha-D-mannosyl residue, which is in turn linked (1->6) to a further alpha-D-mannosyl residue at the reducing end. It is an amino trisaccharide and a member of acetamides.	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@@H]3[C@H]([C@@H]([C@H](OC3O)CO)O)O)O)O)O)CO)O)O
160570	The molecule is a diterpenoid that is 6a,7,8,10a-tetrahydro-6H-benzo[c]chromene substituted at position 1 by a hydroxy group, positions 6, 6 and 9 by methyl groups and at position 3 by a pentyl group. A biosynthetic precursor to Delta(9)-tetrahydrocannabinol, the principal psychoactive constituent of the cannabis plant. It is a diterpenoid, a benzochromene, a hydroxy monocarboxylic acid, a polyketide and a phytocannabinoid.	CCCCCC1=CC(=C(C(=C1C(=O)O)O)[C@@H]2C=C(CC[C@H]2C(=C)C)C)O
31284	The molecule is a fatty acid methyl ester resulting from the formal condensation of the carboxy group of tetradecanoic acid (myristic acid) with methanol. It has a role as a plant metabolite. It is a fatty acid methyl ester and a tetradecanoate ester.	CCCCCCCCCCCCCC(=O)OC
18706098	The molecule is a dicarboxylic acid dianion resulting from removal of a proton from both carboxy groups of 4-hydroxy-4-methyl-2-oxoglutaric acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 4-hydroxy-4-methyl-2-oxoglutaric acid.	CC(CC(=O)C(=O)[O-])(C(=O)[O-])O
656501	The molecule is a CMP-N-glycoloyl-beta-neuraminic acid in which the anomeric centre of the pyranose fragment has beta-configuration. It has a role as a human metabolite. It is a conjugate acid of a CMP-N-glycoloyl-beta-neuraminate(2-).	C1[C@@H]([C@H]([C@@H](O[C@@]1(C(=O)O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)[C@@H]([C@@H](CO)O)O)NC(=O)CO)O
229455	The molecule is a steroid ester that is the benzoate ester of testosterone. It is a steroid ester, a 3-oxo-Delta(4) steroid and a benzoate ester. It derives from a testosterone.	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)CCC4=CC=CC=C4)CCC5=CC(=O)CC[C@H]35
440187	The molecule is a cyclohexanone that is cyclohexanone substituted at positions 2 and 3 by hydroxy groups, at position 4 by a 4-nitrophenylamino group and at position 5 by a hydroxymethyl group. It is a cyclitol, a C-nitro compound, a member of cyclohexanones and a tetrol.	C1[C@@H]([C@H](C(=O)[C@H]([C@H]1NC2=CC=C(C=C2)[N+](=O)[O-])O)O)CO
5459902	The molecule is the dianion obtained by removal of two protons from the phosphate group of keto-L-tagatose 6-phosphate. It is a conjugate base of a keto-L-tagatose 6-phosphate. It is an enantiomer of a keto-D-tagatose 6-phosphate(2-).	C([C@@H]([C@H]([C@H](C(=O)CO)O)O)O)OP(=O)([O-])[O-]
71728381	The molecule is a phosphatidylethanolamine 38:5 zwitterion obtained by transfer of a proton from the phosphate to the primary amino group of 1-oleoyl-2-arachidonoyl-sn-glycero-3-phosphoethanolamine; major species at pH 7.3. It is a 1-acyl-2-arachidonoyl-sn-glycero-3-phosphoethanolamine zwitterion and a phosphatidylethanolamine 38:5 zwitterion. It derives from an oleic acid and an arachidonic acid.	CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC
5889665	The molecule is a mixture comprising approximately equal amounts of (E)- and (Z)-dimethomorph. It is used as an agrochemical fungicide for the control of omcyetes such as downey mildew on vegetables and grapes. It has a role as an antifungal agrochemical. It is a mixture and a morpholine fungicide. It contains a (Z)-dimethomorph and an (E)-dimethomorph.	COC1=C(C=C(C=C1)/C(=C/C(=O)N2CCOCC2)/C3=CC=C(C=C3)Cl)OC
91845411	The molecule is a glucosamine oligosaccharide comprising N-acetyl-alpha-neuraminosyl, beta-D-galactosyl, 2-acetamido-2-deoxy-3-O-(alpha-L-fucosyl)-beta-D-glucosyl, beta-D-galactosyl, 2-acetamido-2-deoxy-3-O-(alpha-L-fucosyl)-beta-D-glucosyl, beta-D-galactosyl, and 2-acetamido-2-deoxy-D-glucose joined together in sequence by (2->3), (1->4), (1->3), (1->4), (1->3) and (1->4) glycosidic linkages, respectively. It is a glucosamine oligosaccharide, a galactosamine oligosaccharide and a carbohydrate acid derivative. It derives from an alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc. It is a conjugate acid of an alpha-Neup5Ac-(2->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc(1-).	C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O[C@@]6(C[C@@H]([C@H]([C@@H](O6)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)NC(=O)C)O)CO)O[C@H]7[C@H]([C@H](O[C@H]([C@@H]7O)O[C@@H]8[C@H](OC([C@@H]([C@H]8O)NC(=O)C)O)CO)CO)O)NC(=O)C)O)O)O
5282362	The molecule is a member of the class of chalcones that is (E)-chalcone substituted by a hydroxy group at position 4. It is a member of chalcones and a member of phenols. It derives from an (E)-chalcone.	C1=CC=C(C=C1)/C=C/C(=O)C2=CC=C(C=C2)O
53785916	The molecule is an alkene that is hentriacontane carrying a double bond at position 1. Metabolite observed in cancer metabolism. It has a role as a human metabolite.	CC(C)CCCCCCCCCCCCCCCC=C
5283143	The molecule is a 5-HETrE consisting of 6E,8Z,11Z-icosatrienoic acid in which the 5-hydroxy group has S-configuration. It has a role as a human xenobiotic metabolite and a mouse metabolite.	CCCCCCCC/C=C\\C/C=C\\C=C\\[C@H](CCCC(=O)O)O
5283574	The molecule is a dihydroceramide in which the ceramide N-acyl group is specified as eicosanoyl (arachidoyl). It has a role as a mouse metabolite. It derives from an icosanoic acid.	CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](CCCCCCCCCCCCCCC)O
126456448	The molecule is an aci-nitro compound that is the predominant form of nitroethane at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate acid of a nitroethane(1-). It is a tautomer of a nitroethane.	CSCCC/C=[N+](\\O)/[O-]
644078	The molecule is a 1,2-diacyl-sn-glycerol that has hexadecanoyl as 1- and 2-acyl groups. It is a 1,2-diacyl-sn-glycerol and a diacylglycerol 28:0. It derives from a hexadecanoic acid.	CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCC
10255	The molecule is a non-proteinogenic alpha-amino acid that is alanine in which the alpha-hydrogen is replaced by a 2-carboxy-2-methylbut-3-en-1-yl group (the 2S,3S,4R diastereoisomer). It is a non-proteinogenic alpha-amino acid and a monocarboxylic acid.	CC(=C)[C@H]1CN[C@@H]([C@H]1CC(=O)O)C(=O)O
70679051	The molecule is a sphingoid obtained by formal oxidation of the 3-hydroxy group of tetradecasphinganine. It is a conjugate base of a 3-dehydrotetradecasphinganine(1+).	CCCCCCCCCCCC(=O)[C@H](CO)N
86416	The molecule is an N-sulfonylurea in which the sulfur atom is attached to a 4-(2-carboxy-6-methylphenyl)-5-[5-(difluoromethoxy)-4,6-dimethyl-1,3,5-triazin-2-yl]-2-oxo-1,3,5-triazin-4-yl group. It has a role as an environmental contaminant, a xenobiotic and a herbicide. It is a N-sulfonylurea, a member of benzoic acids, a member of monofluorobenzenes, an aromatic ether and a diamino-1,3,5-triazine.	CC1=C(C(=CC=C1)C(=O)O)S(=O)(=O)NC(=O)NC2=NC(=NC(=N2)OCC(F)(F)F)N(C)C
54675783	The molecule is a member of the class of tetracyclines that is the 5alpha-hydroxy derivative of oxytetracycline. It has a role as an antibacterial drug. It is a member of tetracyclines and a tertiary alpha-hydroxy ketone. It derives from an oxytetracycline. It is a conjugate acid of a minocycline(1-). It is a tautomer of a minocycline zwitterion.	CN(C)[C@H]1[C@@H]2C[C@@H]3CC4=C(C=CC(=C4C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)O)O)N(C)C
129011078	The molecule is an organophosphate oxoanion that is the dianion of alpha-D-mannosyl-(1->3)-alpha-D-mannosyl-(1->3)-alpha-D-mannosyl-(1->3)-N-acetyl-alpha-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol arising from deprotonation of both free diphosphate OH groups; major species at pH 7.3. It is a conjugate base of an alpha-D-mannosyl-(1->3)-alpha-D-mannosyl-(1->3)-alpha-D-mannosyl-(1->3)-N-acetyl-alpha-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol.	CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)([O-])OP(=O)([O-])O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C
5719	The molecule is a member of the class of pyrazolopyrimidines that is pyrazolo[1,5-a]pyrimidine which is substituted at positions 3 and 6 by cyano and ethyl{4-[(1E)-1-methyl-1-oxo-1-azonyl]phenyl}methyl groups, respectively. It is a DYRK1B kinase inhibitor. It has a role as an EC 2.7.12.* [dual-specificity kinases (those acting on Ser/Thr and Tyr residues)] inhibitor. It is a pyrazolopyrimidine, a nitrile and an aromatic ketone.	CCN(C1=CC=CC(=C1)C2=CC=NC3=C(C=NN23)C#N)C(=O)C
42640845	The molecule is a 17-membered cyclodepsipeptide consisting of a 3-hydroxy-4-methyldodecanoyl moiety linked to the peptide sequence of 5 amino acids. Isolated from the fermentation broth of marine actinomycete Salinispora arenicola, it has been found to block tumour necrosis factor (TNF)-induced activation of NFkappaB-Luc human embryonic kidney cells. It has a role as a metabolite and an antineoplastic agent. It is a cyclodepsipeptide and a macrocycle. It derives from a (3S,4S)-3-hydroxy-4-methyldodecanoic acid.	CCCC[C@H](C)[C@@H]1CC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O1)CC2=CC=CC=C2)C)CC(C)C)C(C)C
3946848	The molecule is zwitterionic form of guanidinoacetic acid having an anionic carboxy group and a protonated imino group; major species at pH 7.3. It is a conjugate acid of a guanidinoacetate. It is a tautomer of a guanidinoacetic acid.	C(C(=O)[O-])[NH+]=C(N)N
65509	The molecule is a monohydroxybenzoic acid that is salicylic acid in which one of the hydrogens ortho- to the carboxy group is substituted by an acetamido group. It has a role as a non-steroidal anti-inflammatory drug and a drug allergen. It is a member of acetamides and a monohydroxybenzoic acid. It derives from a salicylic acid. It is a conjugate acid of a 4-acetamidosalicylate.	CC(=O)NC1=CC(=C(C=C1)C(=O)O)O
637497	The molecule is a butane-1,3-diol of R-configuration. It is an enantiomer of a (S)-butane-1,3-diol. It derives from a hydride of a butane.	C[C@H](CCO)O
25158705	The molecule is a pyranone that is (2S)-2-methyl-4-oxo-4-{[(4-oxo-4H-pyran-3-yl)carbonyl]amino}butanoic acid substituted by a benzyl group at position 6 and a phenyl group at position 5. It has been isolated from Aspergillus niger. It has a role as an Aspergillus metabolite. It is a dicarboximide, a monocarboxylic acid and a member of 4-pyranones.	C[C@@H](CC(=O)NC(=O)C1=CNC(=CC1=O)CC2=CC=CC=C2)C(=O)O
129626654	The molecule is an octadecanoid that is 9,10-epoxy-(12Z)-octadecenoic acid carrying an additional hydroxy substituent at position 18. It is an epoxy fatty acid, an omega-hydroxy fatty acid and an octadecanoid. It derives from a (12Z)-octadecenoic acid. It is a conjugate acid of a 9,10-epoxy-18-hydroxy-(12Z)-octadecenoate.	C(CCCC1C(O1)C/C=C\\CCCCCO)CCCC(=O)O
14396856	The molecule is a pentacyclic triterpenoid that is urs-12-ene substituted by a carboxy group at position 28, a beta-hydroxy group at position 3 and an oxo group at position 21. Isolated from the leaves of Rosa laevigata, it exhibits anti-inflammatory activity. It has a role as a metabolite, an anti-inflammatory agent and a plant metabolite. It is a hydroxy monocarboxylic acid, a pentacyclic triterpenoid and a cyclic terpene ketone. It derives from a hydride of an ursane.	C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCC(=O)[C@@]5(C)CO)C)C)[C@@H]2[C@H]1C)C)C(=O)O
1483	The molecule is a bromophenol that is phenol in which the hydrogens at positions 2, 4, and 6 have been replaced by bromines. It is a bromophenol and a tribromobenzene.	C1=C(C=C(C(=C1Br)O)Br)Br
135398598	The molecule is a 2'-deoxyribonucleoside triphosphate oxoanion that is the tetraanion of dGTP arising from deprotonation of the triphosphate OH groups. It is a conjugate base of a dGTP(3-).	C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O
132472333	The molecule is an icosanoid anion that is the conjugate base of (5S,12R,17Z)-5-hydroxy-12-(hydroxymethyl)icosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an icosanoid anion, a long-chain fatty acid anion and a hydroxy polyunsaturated fatty acid anion. It is a conjugate base of a (5S,12R,17Z)-5-hydroxy-12-(hydroxymethyl)icosapentaenoic acid.	C(CC(=O)[O-])/C=C\\C/C=C\\C[C@H](/C=C/C=C/C=C\\[C@H](C/C=C\\CCO)O)O
4044	The molecule is an aminobenzoic acid that is anthranilic acid in which one of the hydrogens attached to the nitrogen is replaced by a 2,3-dimethylphenyl group. It is a specific inhibitor of COX-2 and selective inhibitor of COX-1. It has a role as a cyclooxygenase 2 inhibitor, a cyclooxygenase 1 inhibitor, a non-steroidal anti-inflammatory drug and a non-narcotic analgesic. It is an aminobenzoic acid and a secondary amino compound. It derives from an anthranilic acid.	CC1=C(C(=CC=C1)NC2=CC=CC=C2C(=O)O)C
139036279	The molecule is a tetrapeptide composed of L-lysine, L-serine, L-tryptophan and L-ornithine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-lysine, a L-serine, a L-tryptophan and a L-ornithine.	C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CO)N
24821	The molecule is a hydrate that is the hexahydrate form of cobalt(II) nitrate. It has a role as a carcinogenic agent and a genotoxin. It is a hydrate, a cobalt coordination entity and an inorganic nitrate salt. It contains a cobalt(II) nitrate.	[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].O.O.O.O.O.O.[Co+2]
2733768	The molecule is a bile acid taurine conjugate derived from deoxycholic acid. It has a role as a human metabolite. It is a bile acid taurine conjugate, a monocarboxylic acid amide and a 3alpha-hydroxy steroid. It derives from a deoxycholic acid. It is a conjugate acid of a taurodeoxycholate.	C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
122391230	The molecule is a spirostanyl glycoside that is sarsasapogenin in which the hydroxy hydrogen at position 3 has been replaced by a beta-D-glucopyranosyl-(1->3)-[beta-D-glucopyranosyl-(1->4)-beta-D-xylopyranosyl-(1->2)]-beta-D-glucopyranosyl moiety. It is isolated from Asparagus officinalis. It has a role as a mouse metabolite, a rat metabolite and a plant metabolite. It is a tetrasaccharide derivative, a spirostanyl glycoside and a spiroketal. It derives from a (25S)-5beta-spirostan-3beta-ol.	C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)C)C)C)NC1
7099940	The molecule is a beta-D-glucoside resulting from the formal condensation of the carboxy group of salicylic acid with the anomeric hydroxy group of beta-D-glucose. It has a role as a plant metabolite. It is a beta-D-glucoside and a member of benzoic acids. It derives from a salicylic acid.	C1=CC=C(C(=C1)C(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
122391229	The molecule is a cycloalkene consisting of cyclopentene having a methyl substituent at the 1-position and a 4-methylpent-3-en-1-yl group at the 4-position. It derives from a hydride of a cyclopentene.	C=CCCCC1CC1=C
25228911	The molecule is a glycophytoceramide having a 6-deoxy-6-(quinolin-3-yl)alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. It derives from a phytosphingosine and a quinoline.	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CNC(=O)NC2=CC=CC3=CC=CC=C32)O)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O
6540644	The molecule is a galactosyl-N-acylsphingosine sulfate in which the sulfo group is located at position 3 and the ceramide N-acyl group is specified as (2S)-2-hydroxytetradec-2-enoyl. It has a role as a mouse metabolite. It is a galactosyl-N-acylsphingosine sulfate and a N-acyl-beta-D-galactosylsphingosine.	CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)OS(=O)(=O)O)O)N)O
6323266	The molecule is a carboxamidine that is acetamidine in which one of the hydrogens attached to the nitrogen is replaced by a [(4-chloro-3-cyano-1,2,5-triazol-4-yl)methyl] group. Used (as the hydrochloride salt) in combination with trifluridine, a nucleoside metabolic inhibitor, for treatment of advanced/relapsed unresectable colorectal cancer. It has a role as an EC 2.4.2.4 (thymidine phosphorylase) inhibitor and an antineoplastic agent. It is a member of triazoles, an organochlorine compound, a carboxamidine and a nitrile. It is a conjugate base of a tipiracil(1+).	C1CC(=N)N(C1)CC2=C(C(=O)NC(=O)N2)Cl
86290193	The molecule is a zwitterion obtained by transfer of two protons from the carboxy group to the cytidine ring of lysidine 5'-monophosphate. Nucleoside used in tRNA Ile2 at position 34. Ensures the tRNA only charges Ile and not Met.	C1=C[N+](=C(N=C1N)NCCCC[C@@H](C(=O)[O-])[NH3+])[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O
10519101	The molecule is a member of the class of piperidones that is piperidine-2,3-dione substituted by a methyl group, hydroxy group, phenyl group and methoxy group at positions 1,3,4 and 6, respectively. It is a member of piperidones, an aromatic ether and a secondary alcohol.	CN1C(C(C(C(C1=O)O)C2=CC=CC=C2)C3=CC=CC=C3)OC
14136881	The molecule is a pentacyclic triterpenoid that is ursane substituted by a carboxy group at position 28 and hydroxy groups at positions 1 and 19 respectively. It is a pentacyclic triterpenoid and a diol. It derives from a hydride of an ursane.	C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)CO)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O
50994221	The molecule is a tirucallane triterpenoid that is (13alpha,14beta,17alpha,20S,23E)-lanosta-7,23-diene substituted by a beta-hydroxy group at position 3 and a methoxy group at position 25. It has been isolated from the stem and stem barks of Cornus walteri. It has a role as a plant metabolite. It is a tirucallane triterpenoid, an ether and a secondary alcohol.	C[C@@H](C/C=C/C(C)(C)OC)[C@@H]1CC[C@]2([C@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C
86289202	The molecule is a 2-monolysocardiolipin(2-) obtained by deprotonation of the phosphate OH groups of trioleoyl 2-monolysocardiolipin; major species at pH 7.3. It is a conjugate base of a trioleoyl 2-monolysocardiolipin.	CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC(COP(=O)([O-])OC[C@@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)OC(=O)CCCCCCC/C=C\\CCCCCCCC)O)O
24779053	The molecule is a phosphatidylcholine 42:6 in which the acyl groups specified at positions 1 and 2 are eicosanoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It derives from an icosanoic acid and an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid.	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC
71296218	The molecule is a N-acylsphingosine 1-phosphate(2-) in which the N-acyl group is specified as eicosanoyl. It is a conjugate base of a N-eicosanoylsphingosine 1-phosphate.	CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])[O-])[C@@H](/C=C/CCCCCCCCCCCCC)O
18942842	The molecule is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of 2-hydroxy-2,4-dioxodiacetic acid. It derives from a 2,4-dioxodiacetate. It is a conjugate base of a 2-hydroxy-2,4-dioxodiacetic acid.	C(C(=O)C(=O)[O-])(C(=O)[O-])O
50909832	The molecule is conjugate base of fructoselysine 6-phosphate having anionic carboxy and phosphate groups and protonated amino and amino nitrogen groups. It is an organophosphate oxoanion and an alpha-amino-acid anion. It is a conjugate base of a fructoselysine 6-phosphate.	C(CC[NH2+]CC(=O)[C@H]([C@@H]([C@@H](COP(=O)([O-])[O-])O)O)O)C[C@@H](C(=O)[O-])[NH3+]
151021	The molecule is an N-acyl-L-tyrosine resulting from the formal condensation of the carboxy group of benzoic acid with the amino group of L-tyrosine. It is a N-acyl-L-tyrosine and a member of benzamides.	C1=CC=C(C=C1)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)O
1864	The molecule is a member of the class of acetamides that is acetamide in which one of the hydrogens attached to the nitrogen atom is replaced by a 2-(1-hydroxy-5-methoxy-1H-indol-3-yl)ethyl group. It has a role as a human urinary metabolite. It is a member of acetamides, a member of hydroxyindoles and a monomethoxyindole. It derives from a tryptamine.	CC(=O)NCCC1=CNC2=CC(=C(C=C21)OC)O
97165	The molecule is a galactonolactone that is the D-enantiomer of galactono-1,5-lactone. It is an intermediate metabolite in the galactose metabolism. It has a role as a plant metabolite and a human metabolite. It derives from a D-galactonic acid.	C([C@H]([C@H]1[C@@H]([C@H](C(=O)O1)O)O)O)O
2140	The molecule is a benzoic acid compound having iodo substituents at the 2-, 4- and 6-positions, an acetamido substituent at the 3-position and an acetamidomethyl substituent at the 5-position. It is used, often as its sodium or meglumine salts, as an X-ray contrast medium in gastrointestinal studies, angiography, and urography. It has a role as a radioopaque medium. It is a member of benzoic acids and an organoiodine compound. It is a conjugate acid of an amidotrizoic acid anion.	CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)NC(=O)C)I
10988200	The molecule is a sesquiterpenoid that is pentalenene in which the 13-methyl group is oxidsed to the carboxylic acid and a hydrogen at position 1 is substituted by a methyl group. It has a role as a metabolite. It is a sesquiterpenoid, a 5-hydroxy monocarboxylic acid and an alpha,beta-unsaturated monocarboxylic acid. It derives from a pentalenene. It is a conjugate acid of a 1-deoxypentalenate.	C[C@@H]1CC[C@@H]2[C@]13CC(C[C@H]3C=C2C(=O)O)(C)C
134692044	The molecule is a branched heptasaccharide consisting of alpha-D-Man at the reducing end having alpha-D-Gal-(1->2)-[alpha-D-Gal-(1->6)]-alpha-D-Gal and alpha-D-Man-(1->2)-alpha-D-Man groups attached at the 3- and 6-positions respectively.	C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O
54728953	The molecule is a member of the class of 2-pyranones that is 2H-pyran-2-one substituted by a hydroxy group at position 3, a methoxy group at position 4, a methyl group at position 5 and a (2E)-3-methyl-9-phenylnon-2-en-1-yl group at position 6. It has been isolated from the marine sponge of the genus Plakortis. It has a role as a metabolite and an animal metabolite. It is a member of 2-pyranones, a polyketide and an ether.	CC1=C(OC(=O)C(=C1O)OC)C/C=C(\\C)/CCCCCCC2=CC=CC=C2
70697843	The molecule is a member of the class of dihydrocyclopent-2-en-1-ones that is 4-hydroxycyclopent-2-en-1-one carrying additional methoxy and (1E)-3-phenylprop-1-en-1-yl substituents at positions 1 and 3 respectively. It has a role as a plant metabolite, a fragrance and an insect repellent. It is a dihydrocyclopent-2-en-1-one, an enol ether, an enone, a member of phenols, an aromatic ketone and an enyl acetate ester.	CO[C@@H]1CC(=O)C=CC[C@]1(/C=C\\C2=CC=CC=C2)O
439840	The molecule is a monosaccharide 1-phosphate that is D-arabinitol carrying a single phosphate substituent at position 1. It is a monosaccharide 1-phosphate and an alditol 1-phosphate. It derives from a D-arabinitol. It is a conjugate acid of a D-arabinitol 1-phosphate(2-).	C([C@H]([C@H]([C@@H](COP(=O)(O)O)O)O)O)O
441100	The molecule is a dTDP-sugar having 4-dehydro-2,6-dideoxy-alpha-D-glucose as the sugar component. It has a role as a bacterial metabolite. It is a dTDP-sugar and a secondary alpha-hydroxy ketone. It derives from a dTDP-alpha-D-glucose. It is a conjugate acid of a dTDP-4-dehydro-2,6-dideoxy-alpha-D-glucose(2-).	C[C@@H]1C(=O)[C@@H](C[C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O
11954060	The molecule is a hydroxydocosahexaenoic acid that is (4Z,7E,9E,11Z,14Z,16E)-docosa-4,7,9,11,14,16-hexaenoic acid carrying an additional 18-hydroxy and (5S,6S)-epoxy groups. It is a metabolite of docosahexaenoic acid, and serves as a precursor to D-resolvins. It has a role as a metabolite. It is a hydroxydocosahexaenoic acid, an epoxy fatty acid, a long-chain fatty acid and a polyunsaturated fatty acid.	CCCCC[C@@H](/C=C/C=C\\C=C\\C=C\\[C@H]1[C@@H](O1)CCCC(=O)O)O
138787	The molecule is a diol that is 1,4-dihydroxynonane carrying two methyl substituents at positions 2 and 6 as well as a hepta-1,3,5-triyn-1-yl group at position 3. It is a diol, an acetylenic compound and a secondary alcohol.	CCC(C)(C#CC#CC(C)(CC)O)O
25201352	The molecule is the conjugate base of (R)-2,4-dihydroxy-3-oxobutanoic acid; major species at pH 7.3. It is a hydroxy monocarboxylic acid anion and a 3-oxo monocarboxylic acid anion. It is a conjugate base of a (R)-2,4-dihydroxy-3-oxobutanoic acid. It is an enantiomer of a (S)-2,4-dihydroxy-3-oxobutanoate.	C(C(=O)[C@H](C(=O)[O-])O)O
24778900	The molecule is a phosphatidylcholine 40:6 in which the acyl groups at positions 1 and 2 are (11Z)-octadecenoyl and (7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl respectively. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid and a cis-vaccenic acid.	CCCCCC/C=C\\CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC
24892784	The molecule is a member of the juvenile hormone family of compounds that is the methyl ester of (2E,6E)-9-(2R)-3,3-dimethyloxiran-2-yl-3-(2-hydroxypropan-2-yl)-7-methylnona-2,6-dienoic acid. Juvenile hormone B is found in most insect species. It has a role as an animal metabolite. It is a juvenile hormone, a fatty acid methyl ester, an enoate ester, an epoxide and a tertiary alcohol.	C/C(=C\\CC/C(=C/C(=O)OC)/C)/CC[C@@H](C(C)(C)O)OP(=O)(O)O
72551583	The molecule is an omega-oxo fatty acid that is arachidonic acid carrying an oxo substituent at position 20. It has a role as a human xenobiotic metabolite. It is an omega-oxo fatty acid, a long-chain fatty acid and a polyunsaturated fatty acid. It derives from an arachidonic acid. It is a conjugate acid of a 20-oxoarachidonate.	C(CCC=O)C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O
5288473	The molecule is a D-galactose 6-sulfate that has beta configuration at the anomeric centre. It is a D-galactose 6-sulfate and a monosaccharide sulfate. It derives from a D-galactose.	C([C@@H]1[C@@H]([C@@H]([C@H](C(O1)O)O)O)OS(=O)(=O)O)O
86289391	The molecule is a precorrin carboxylic acid anion that is the dianionic form of hydrogenobyrinic acid a,c-diamide. It is a conjugate base of a hydrogenobyrinic acid a,c-diamide. It is a conjugate acid of a hydrogenobyrinate(6-).	C/C/1=C/2\\[C@@]([C@@H](/C(=C/C3=[NH+]/C(=C(\\C4=[NH+][C@H]([C@@H]([C@@]4(C)CCC(=O)[O-])CC(=O)[O-])[C@]5([C@@]([C@@H](C1=[NH+]5)CCC(=O)[O-])(C)CC(=O)N)C)/C)/[C@H](C3(C)C)CCC(=O)[O-])/N2)CCC(=O)[O-])(C)CC(=O)N
439343	The molecule is a D-fructofuranuronic acid in which the carbon bearing the anomeric hydroxy group has alpha configuration. It is a conjugate acid of an alpha-D-fructuronate.	C(C1([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)O
75	The molecule is an omega-aminoaldehyde that is propanal in which one of the hydrogens of the terminal methyl group has been replaced by an amino group. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is an omega-aminoaldehyde and an aminopropanal. It is a conjugate base of a 3-ammoniopropanal.	C(CN)C=O
86289571	The molecule is a 2-acyl-1-alkyl-sn-glycero-3-phosphoethanolamine in which the alkyl and the acyl groups at positions 1 and 2 are hexadecyl and acetyl respectively. It has a role as a human metabolite. It derives from an acetic acid. It is a tautomer of a 1-hexadecyl-2-acetyl-sn-glycero-3-phosphoethanolamine zwitterion.	CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCCN)OC(=O)C
65832	The molecule is a tertiary amino compound that is 3,4-dimethoxyphenylethylamine in which the hydrogens attached to the nitrogen are replaced by a methyl group and a 4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl group. The active (S)-enantiomer of verapamil, it is used (generally as the hydrochloride salt) in the treatment of hypertension and angina pectoris. It has a role as an antihypertensive agent, an anti-arrhythmia drug and a calcium channel blocker. It is an enantiomer of a (R)-verapamil.	CC(C)C(CCCN(C)CCC1=CC(=CC=C1)OC)(C#N)C2=CC(=C(C=C2)OC)OC
42604344	The molecule is a 7,2'-dihydroxy-4'-methoxyisoflavanol that has S configuration at position 3. It is a 7,2'-dihydroxy-4'-methoxyisoflavanol, a methoxyisoflavan, a member of hydroxyisoflavans, a secondary alcohol and an aromatic ether. It is a conjugate base of a (3S)-7,2'-dihydroxy-4'-methoxyisoflavanol 4-oxonium cation. It derives from a hydride of a (S)-isoflavan.	COC1=C(C=CC(=C1)O)[C@@H]2COC3=C([C@H]2O)C=CC(=C3)O
115255	The molecule is a steroid glucosiduronic acid that is the 3-beta-D-glucuronide of estrone. It is a beta-D-glucosiduronic acid, a 17-oxo steroid, a steroid glucosiduronic acid and a 16alpha-hydroxy steroid. It derives from an estrone. It is a conjugate acid of an estrone 3-O-(beta-D-glucuronide)(1-). It derives from a hydride of an estrane.	C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O
5280647	The molecule is a pentahydroxyflavone that is flavone substituted by hydroxy groups at positions 3, 5, 6, 7 and 4'. It has a role as an antioxidant, an antineoplastic agent, a vasodilator agent, an anti-inflammatory agent and a plant metabolite. It is a pentahydroxyflavone and a member of flavonols. It derives from a quercetin. It is a conjugate acid of a gossypetin(1-).	C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)O)O)O)O
440933	The molecule is a methyl ketone that is acetone in which one of the hydrogens is replaced by a 1-methylpyrrolidin-2-yl group. It is a N-alkylpyrrolidine, a methyl ketone and a tertiary amino compound.	CC(=O)C[C@H]1CCCN1C
24892748	The molecule is a dolichol phosphate that is the N-acetyl-alpha-D-glucosaminyl ester of dolichyl diphosphate. It has a role as a mouse metabolite. It is a dolichol phosphate and a N-acetyl-alpha-D-glucosamine 1-phosphate. It is a conjugate acid of a dolichyl N-acetyl-alpha-D-glucosaminyl diphosphate(2-).	CC(CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)CCOP(=O)(O)OP(=O)(O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C
11902903	The molecule is a tripeptide composed of L-alanine, L-proline and glycine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-proline and a glycine. It is a tautomer of an Ala-Pro-Gly zwitterion.	C[C@@H](C(=O)N1CCC[C@H]1C(=O)NCC(=O)O)N
86289347	The molecule is a 31-membered heterodetic cyclic peptide that is isolated from Streptoverticillium cinnamoneus. It exhibits antiproliferative properties and induces apoptosis in tumour cells and has been used for treatment of cystic fibrosis. It has a role as an apoptosis inducer, an antimicrobial agent and a bacterial metabolite. It is a heterodetic cyclic peptide and a macrocycle.	CCCCCCCCC[C@H](CC(=O)N[C@H]1COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)/C(=C/C)/NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC1=O)CO)CCN)CCN)CCCN=C(N)N)CC2=CC=CC=C2)[C@@H](C(=O)O)O)[C@@H](CCl)O)O
25201298	The molecule is a flavonoid oxoanion that is a dianionic form of 3,8'-biflaviolin. It is a conjugate base of a 3,8'-biflaviolin 2,2'-diolate. It is a conjugate acid of a 3,8'-biflaviolin(3-).	C1=C(C=C(C2=C1C(=O)C(=O)C(=C2[O-])C3=C4C(=C(C=C3O)[O-])C(=CC(=O)C4=O)O)O)O
6921820	The molecule is an organic cation obtained by protonation of the secondary amino group of (R)-tetrahydropapaverine. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (R)-tetrahydropapaverine.	COC1=C(C=C(C=C1)C[C@@H]2C3=CC(=C(C=C3CC[NH2+]2)OC)OC)OC
51042408	The molecule is a butan-4-olide that is dihydrofuran-2(3H)-one substituted by a hydroxy group at position 4, a 2-hydroxy-2-methyl-14-phenyltetradecyl group at position 5 and a methyl group at position 5 (the 4S,5S stereoisomer). It is isolated from the Australian marine sponge Plakinastrella clathrata. It has a role as a metabolite. It is a butan-4-olide and a diol.	C[C@@]1([C@H](CC(=O)O1)O)C[C@](C)(CCCCCCCCCCCCC2=CC=CC=C2)O
56927828	The molecule is a monoterpenyl phosphate that is the O-diphospho derivative of (-)-borneol. It is a bornane monoterpenoid and a monoterpenyl phosphate. It derives from a (-)-borneol. It is a conjugate acid of a (-)-bornyl diphosphate(3-). It is an enantiomer of a (+)-bornyl diphosphate.	C[C@]12CC[C@H](C1(C)C)C[C@H]2OP(=O)(O)OP(=O)(O)O
25201568	The molecule is conjugate base of oleandomycin 2'-O-phosphate having an anionic phosphate and a protonated tertiary amino group; major species at pH 7.3. It is a conjugate base of an oleandomycin 2'-O-phosphate.	C[C@@H]1C[C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H](C[C@@]3(CO3)C(=O)[C@@H]([C@H]([C@H]([C@H](OC(=O)[C@@H]([C@H]([C@@H]2C)O[C@H]4C[C@@H]([C@H]([C@@H](O4)C)O)OC)C)C)C)O)C)C)OP(=O)([O-])[O-])[NH+](C)C
44224022	The molecule is a 1D-myo-inositol bis(diphosphate) tetrakisphosphate having the two diphospho groups located at positions 3 and 5. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate acid of a 3,5-bis(diphosphonatoo)-1D-myo-inositol 1,2,4,6-tetrakisphosphate(11-).	[C@H]1([C@@H]([C@@H]([C@H]([C@@H]([C@H]1OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O
135543537	The molecule is a member of the class of pyrazoles that is n-methylpyrazole-2,4-diamine in which one of the amino groups has been substituted by a 2,4-dibromophenyl group, while the other has been substituted by a benzylidene group, itself substituted by a methyl group at position 4. A fungicide used to control Peronosporales on a range of crops, including vines, hops and potatoes. It has a role as an antifungal agrochemical. It is a member of acetophenones, an organobromine compound, a member of pyrazoles, a secondary amino compound, an olefinic compound and a pyrazole pesticide.	CC1=C(C(=O)N(N1)C2=C(C=C(C=C2)Br)Br)C(=NCC3=CC=CC=C3)C
90659804	The molecule is an alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide in which the ceramide N-acyl group is specified as (15Z)-tetracosenoyl. It has a role as a human blood serum metabolite.	CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O)O)NC(=O)CCCCCCCCCCCCC/C=C\\CCCCCCCC)O
5282241	The molecule is the dihydrate form of ceftibuten. An orally-administered agent, it is used to treat urinary-tract and respiratory-tract infections. It has a role as an antibacterial drug. It contains a ceftibuten.	C1C=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)/C(=C\\CC(=O)O)/C3=CSC(=N3)N)C(=O)O.O.O
11741854	The molecule is a scalarane sesterterpenoid that is 12-O-deacetyl-12-epi-19-deoxy-scalarin substituted by an additional hydroxy group at position 21. It has been isolated from the sponge, Hyattella species. It has a role as an animal metabolite. It is a gamma-lactone, an organic heteropentacyclic compound and a scalarane sesterterpenoid. It derives from a 12-epi-scalarin.	C[C@@]12CC[C@@H]3[C@@]([C@H]1C[C@H]([C@]4([C@H]2CCC5=C4C(=O)OC5)C)O)(CC[C@@H](C3(C)C)O)C
10931	The molecule is a methyl-branched chain fatty acid that is but-2-enoic acid substituted by a methyl group at position 3. It has a role as a bacterial metabolite. It is a methyl-branched fatty acid, a monounsaturated fatty acid, a volatile organic compound and a short-chain fatty acid.	CC(=CC(=O)O)C
448751	The molecule is a primary ammonium ion that is the conjugate acid of 2-phenylethanamine, obtained from the protonation of the primary amino group. It is a conjugate acid of a 2-phenylethanamine.	C1=CC=C(C=C1)CC[NH3+]
5464097	The molecule is a dipeptide that is the active metabolite of ramipril. An angiotensin-converting enzyme (ACE) inhibitor, used to treat high blood pressure and congestive heart failure. It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor, a drug metabolite, a cardioprotective agent and a matrix metalloproteinase inhibitor. It is a dicarboxylic acid, a dipeptide, an azabicycloalkane and a cyclopentapyrrole.	C[C@@H](C(=O)N1[C@H]2CCCC[C@@H]2C[C@H]1C(=O)O)N[C@@H](CCC3=CC=CC=C3)C(=O)O
122368872	The molecule is a docosanoid that is (14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid in which a cysteinylglycinyl group is attached at position 13R via a sulfide linkage. It has a role as a human metabolite. It is a dicarboxylic acid, a docosanoid, an organic sulfide, a secondary alcohol and a dipeptide. It is a conjugate acid of a (13R)-S-cysteinylglycinyl-(14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoate(1-).	CC/C=C\\C/C=C\\C[C@@H]([C@@H](/C=C/C=C/C=C\\C/C=C\\CCC(=O)O)SC[C@@H](C(=O)NCC(=O)O)N)O
22824517	The molecule is a member of the class of carbapenems that is (5R,6R)-3-{[(E)-2-aminoethenyl]sulfanyl}-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid in which the free hydroxy and amino groups are carrying sulfo and acetyl substituents respectively. It has a role as a bacterial metabolite. It is a member of carbapenems, a member of acetamides and an organosulfonic acid.	C[C@@H]([C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)S/C=C/NC(=O)C)O
152639	The molecule is an anthracycline that is aklavinone having a 2-deoxy-L-fucosyl-(1->4)-L-rhodosaminyl moiety attached at position 4. It has a role as a metabolite. It is an anthracycline, an aminoglycoside, a trisaccharide derivative, a member of phenols, a member of p-quinones, a methyl ester and a polyketide. It derives from an aklavinone. It is a tautomer of a 2-deoxy-L-fucosylaclacinomycin S zwitterion.	CC[C@]1(C[C@@H](C2=C(C3=C(C=C2[C@H]1C(=O)OC)C(=O)C4=C(C3=O)C(=CC=C4)O)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O[C@H]6C[C@@H]([C@@H]([C@@H](O6)C)O)O)N(C)C)O
5459832	The molecule is a ketoaldonic acid and a hexonic acid. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a 3-dehydro-2-deoxy-D-gluconate.	C([C@H]([C@H](C(=O)CC(=O)O)O)O)O
91758	The molecule is a phosphoramidothioate ester that is the O-ethyl O-isopropyl ester of S-[2-(1,3-thiazolidin-2-yl)propane-1,2-dioxide] O hydrogen methylphosphonothioate. A profungicide (by hydrolysis of the thionophosphate group to afford the corresponding 2-hydroxyiminoacetaldehyde fungicide), it is used to control Erysiphe, Helminthosporium and Rhynchospium in cereals. It has a role as a phospholipid biosynthesis inhibitor, an insecticide, an antifungal agrochemical and a profungicide. It is a member of thiazolidines and a phosphoramidothioate ester.	CCC(C)SP(=O)(N1CCSC1=O)OCC
86289164	The molecule is a polyunsaturated fatty acid anion that is the conjugate base of (12Z,15Z,18Z,21Z,24Z)-tetratriacontahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (12Z,15Z,18Z,21Z,24Z)-tetratriacontahexaenoic acid.	CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCC(=O)[O-]
71297458	The molecule is a branched amino nonasaccharide that is an octasaccharide derivative consisting of a linear trisaccharide of beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-D-glucosamine residues all linked in sequence (1->4), to the mannosyl residue of which are linked an N-acetyl-beta-D-glucosaminyl residue [via a (1->4) linkage], a beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl trisaccharide unit [linked (1->3)], and an alpha-L-fucosyl residue [linked (1->6)], while to the N-acetyl-D-glucosamine residue at the reducing end is linked (1->6) an N-acetyl-beta-D-glucosaminyl-(1->4)-alpha-D-mannosyl disaccharide unit [linked (1->3)]. It is an amino nonasaccharide and a glucosamine oligosaccharide.	C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)NC(=O)C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)NC(=O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)NC(=O)C)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)NC(=O)C)O)O)NC(=O)C)O)O)O
9860333	The molecule is a cyclic ketone that is 5H-benzocycloheptene bearing an oxo group at position 5 and hydroxy groups at positions 2, 3, 4 and 6. It is a cyclic ketone, a member of phenols and a tetrol. It derives from a hydride of a 5H-benzocycloheptene.	CC1=CC(=O)C2=C(C(=C(C3=C2C1=C(C=C3O)O)O)O)O
135563725	The molecule is an ammonium ion resulting from the protonation of the tertiary amino group of (16R)-deshydroxymethyl-stemmadenine. It is a conjugate acid of a (16R)-deshydroxymethyl-stemmadenine.	C/C=C\\1/C[NH+]2CC[C@@H]1[C@H](C3=C(CC2)C4=CC=CC=C4N3)C(=O)OC
135885207	The molecule is an anionic C3 cyanine-type compound having indoleinine and dihydropyrano[3,2-g]quinolinium substituents at either end. It has a role as a fluorochrome.	CCN1C2=CC3=C(C=C2C(=CC1(C)C)C)/C(=C/C=C/C=C/C4=[N+](C5=C(C4(C)CCCC(=O)O)C=C(C=C5)S(=O)(=O)[O-])CCCS(=O)(=O)[O-])/C=C(O3)C(C)(C)C
5961	The molecule is an optically active form of glutamine having L-configuration. It has a role as a nutraceutical, a micronutrient, an Escherichia coli metabolite, a mouse metabolite and a neurotransmitter. It is a glutamine family amino acid, a proteinogenic amino acid, a glutamine and a L-alpha-amino acid. It is a conjugate base of a L-glutaminium. It is a conjugate acid of a L-glutaminate. It is an enantiomer of a D-glutamine. It is a tautomer of a L-glutamine zwitterion.	C(CC(=O)N)[C@@H](C(=O)O)N
35023177	The molecule is a prostaglandin Falpha that is prostaglandin F2alpha in which the hydroxy group at position 9 has been epimersied from alpha to beta. It has a role as a human metabolite and a mouse metabolite. It derives from a prostaglandin F2alpha. It is a conjugate acid of a 9beta-prostaglandin F2alpha(1-).	CCCCC[C@@](C)(/C=C/[C@H]1[C@H](C[C@@H]([C@@H]1C/C=C\\CCCC(=O)O)O)O)O
72551431	The molecule is a tirucallane triterpenoid found in Dysoxylum lenticellatum. It has a role as a plant metabolite. It is a methyl ester, a cyclic terpene ketone, an epoxide and a tirucallane triterpenoid.	C[C@]12CCC(=O)C([C@@H]1CC=C3[C@@H]2CC[C@@]4([C@@]3(CC[C@H]4C(CC(=O)[C@H]5C(O5)(C)C)C(=O)OC)C)C)(C)C
14187216	The molecule is a bromoamino acid that is L-tyrosine carrying a bromo- substituent at position C-3 of the benzyl group. It has a role as an antithyroid drug and a human xenobiotic metabolite. It is a bromoamino acid, a dihalogenated L-tyrosine, a member of bromobenzenes, a non-proteinogenic L-alpha-amino acid and an organobromine compound.	C1=CC(=C(C=C1C[C@@H](C(=O)O)N)Br)O
25775004	The molecule is a sesquiterpenoid that is 7-hydroxy-3-methyl-2-prenylbenzoic acid in which the pro-S hydrogen at position 7 is replaced by a hydroxymethyl group. An Aspergillus metabolite isolated from the sea fan derived fungus Aspergillus sydowii. It has a role as an Aspergillus metabolite. It is a monohydroxybenzoic acid, a sesquiterpenoid and a diol. It derives from a (+)-(7S)-sydonic acid.	CC(C)CCC[C@@](C)(C1=C(C=C(C=C1)C(=O)O)O)O
45266920	The molecule is the anion resulting from the removal of a proton from the carboxylic acid group of loracarbef. It is a conjugate base of a loracarbef.	C1CC(=C(N2[C@H]1[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)C(=O)[O-])Cl
72715788	The molecule is an organic cation obtained by deprotonation of the carboxy group and protonation of the two amino functions of vancomycin; major species at pH 7.3. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a vancomycin.	C[C@H]1[C@H]([C@@](C[C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C4C=C5C=C3OC6=C(C=C(C=C6)[C@H]([C@H](C(=O)N[C@H](C(=O)N[C@H]5C(=O)N[C@@H]7C8=CC(=C(C=C8)O)C9=C(C=C(C=C9O)O)[C@H](NC(=O)[C@H]([C@@H](C1=CC(=C(O4)C=C1)Cl)O)NC7=O)C(=O)[O-])CC(=O)N)NC(=O)[C@@H](CC(C)C)[NH2+]C)O)Cl)CO)O)O)(C)[NH3+])O
70679195	The molecule is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 19 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.	CCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCC(C)C)O)O
11764616	The molecule is a 2-[benzyl(phenyl)amino]ethyl 5-(5,5-dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate that has (S)-configuration. It is a selective blocker of T-type Ca(2+) channels. It has a role as a calcium channel blocker. It is an enantiomer of a (R)-efonidipine.	CC1=C([C@@H](C(=C(N1)C)P2(=O)OCC(CO2)(C)C)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OCCN(CC4=CC=CC=C4)C5=CC=CC=C5
11136668	The molecule is a cyclodepsipeptide that is N-(3-hydroxypicolinoyl)-L-threonyl-D-alpha-aminobutyryl-L-prolyl-N-dimethyl-L-phenylalanyl-4-oxo-L-pipecoloyl-L-2-phenylglycine in which the carboxy group of the N-dimethyl-L-phenylalanyl moiety has undergone formal intramolecular condensation with the hydroxy group of the N-(3-hydroxypicolinoyl)-L-threonyl to give the corresponding 19-membered ring lactone. It is one of the two major components of the antibacterial drug virginiamycin, produced by Streptomyces virginiae, S. loidensis, S. mitakaensis, S. pristina-spiralis, S. ostreogriseus, and others. It has a role as an antibacterial drug and a bacterial metabolite. It is a cyclodepsipeptide and a macrolide antibiotic.	CC[C@@H]1C(=O)N2CCC[C@H]2C(=O)N([C@H](C(=O)N3CCC(=O)C[C@H]3C(=O)N[C@H](C(=O)O[C@@H]([C@@H](C(=O)N1)NC(=O)C4=C(C=CC=N4)O)C)C5=CC=CC=C5)CC6=CC=C(C=C6)N(C)C)C
72193770	The molecule is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,7Z,10Z,13Z,16Z)-3-hydroxydocosatetraenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (3R,7Z,10Z,13Z,16Z)-3-hydroxydocosatetraenoyl-CoA(4-).	CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O
23615192	The molecule is an oxo dicarboxylate obtained by deprotonation of both carboxy groups of 2-oxoadipic acid; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 2-oxoadipic acid.	C(CC(=O)C(=O)[O-])CC(=O)[O-]
132282450	The molecule is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#22, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#22.	C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCC(=O)[O-])O)O
51520704	The molecule is a furanocoumarin that is 8,9-dihydro-2H-furo[2,3-h][1]benzopyran-8-one substituted at position 2 by a prop-2-en-1-yl group (the S-enantiomer). It has a role as a plant metabolite. It is a furanocoumarin and an olefinic compound.	CC(=C)[C@@H]1CC2=C(O1)C=CC3=C2OC(=O)C=C3
56955928	The molecule is a meroterpenoid produced by Aspergillus nidulans. It has a hexacyclic structure which incorporates two lactone functionalities and a spiro union.	C[C@H]1[C@@]23C(=O)O[C@]4([C@@H]([C@]5(O2)C(=C)[C@]6(CC[C@]5([C@@]3(C4=C)C(=O)O1)C)C=CC(=O)OC6(C)C)O)C
9912721	The molecule is the 2-nitroethyl ester of sulindac. A prodrug for sulindac, a non-steroidal anti-inflammatory drug, which is used particularly in the treatment of acute and chronic inflammatory conditions. It has a role as a prodrug, a non-steroidal anti-inflammatory drug, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor, an antineoplastic agent and a non-narcotic analgesic. It is a sulfoxide, a monocarboxylic acid, an organofluorine compound, a carboxylic ester and a C-nitro compound. It derives from a sulindac and an acetic acid.	CC\\1=C(C2=C(/C1=C\\C3=CC=C(C=C3)S(=O)C)C=CC(=C2)F)CC(=O)OCCCCO[N+](=O)[O-]
5880	The molecule is a 3alpha-hydroxy steroid that is 5alpha-androstane substituted by a beta-hydroxy group at position 3 and an oxo group at position 17. It has a role as an androgen, a human metabolite and a mouse metabolite. It is a 17-oxo steroid, a 3alpha-hydroxy steroid and an androstanoid. It derives from a 5alpha-androstane.	C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)O
86289611	The molecule is a glycosyloxyflavone that is vitexin substituted at position 2'' on the glucose ring by a beta-L-rhamnosyl residue. It has a role as a plant metabolite. It is a trihydroxyflavone, a glycosyloxyflavone, a monosaccharide derivative and a beta-L-rhamnoside. It derives from a vitexin. It is a conjugate acid of a vitexin 2''-O-beta-L-rhamnoside(1-).	C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)O)CO)O)O)O)O)O
25085695	The molecule is a stable isotope of argon with relative atomic mass 38.972071, 0.0149 atom percent natural abundance and nuclear spin 3/2.	[39Ar]
5289352	The molecule is beta-D-Galp3S-(1->4)-[alpha-L-Fucp-(1->3)]-D-GlcpNAc with beta configuration at the glucose anomeric centre. A trisaccharide derivative that consists of N-acetyl-beta-D-glucosamine having an alpha-L-fucosyl residue attached at position 3 and a 3-sulfated beta-D-galactosyl residue attached at position 4.	C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)OS(=O)(=O)O)O)NC(=O)C)O)CO)O)O)O
70697809	The molecule is a cyclic acetal that is 3,4,5,6-tetrahydro-2H-pyran which is substituted at positions 2, 3, and 5 by methyl, 1-methyl-1,4-dioxadihydropyran-2-yl, and 1-[(heptanoyloxy)oxy]-2-methylbutanoyl groups, respectively, and which is substituted at position 6 by a 2-methoxy-2-oxoethylidene group. It is found in the roots and stems of Kadsura longipedunculata and has been found to exhibit inhibitory activity against HIV-1 protease. It has a role as a plant metabolite and a HIV protease inhibitor. It is an organic heterotetracyclic compound, a cyclic acetal, a methyl ester, an aromatic ether and a ketone.	CCCCCC(=O)OC1C(C(C/C(=C/C(=O)OC)/C2(COC3=C2C1=CC4=C3OCO4)C(=O)C(=O)OC)C)C
145944410	The molecule is an organic cation that is 1H-indole substituted by a 1,4,5,6-tetrahydro-6-oxo-3-pyrazinylmethyl group at position 3. It has a role as a metabolite. It is a member of indoles, a member of pyrazines and an organic cation.	C1CC2=[N+](C1)C=C(NC2=O)CC3=CNC4=CC=CC=C43
5281081	The molecule is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 3-[(2-nitrophenyl)methylidene]propanoic acid with the amino group of diethylamine. It has a role as a plant metabolite, a fungal metabolite and an EC 2.4.1.83 (entacapone) inhibitor. It is a nitrile, a monocarboxylic acid amide and a member of 2-nitrophenols. It derives from a vanillin.	CCN(CC)C(=O)/C(=C/C1=CC(=C(C(=C1)O)O)[N+](=O)[O-])/C#N
7948	The molecule is a member of the class of phenols that is phenol in which both of the hydrogens that are ortho to the phenolic hydroxy group have been replaced by methyl groups. It is a member of phenols and a dimethylbenzene. It derives from a phenol.	CC1=CC(=CC(=C1)O)C
53356689	The molecule is a monovalent inorganic anion obtained by deprotonation of nitric acid. It is a nitrogen oxoanion and a monovalent inorganic anion. It is a conjugate base of a nitric acid.	C(=O)([O-])OON=O
40152782	The molecule is an organic cation that is the conjugate acid of N-(4-aminobutyl)-5-chloronaphthalene-2-sulfonamide, obtained by protonation of the primary amino function. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a N-(4-aminobutyl)-5-chloronaphthalene-2-sulfonamide.	C1=CC2=C(C=CC(=C2)S(=O)(=O)NCCCC[NH3+])C(=C1)Cl
457954	The molecule is a thiazolopyrimidine that is 5-amino-4,5-dihydro-1H-thiazolo[3,4-d]pyrimidine-6-carboxamide in which the exocyclic amino group has been converted to the corresponding beta-D-glucoside. It is a thiazolopyrimidine, a monosaccharide derivative and a beta-D-glucoside.	C1=C(N=C(S1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=O)N
11831045	The molecule is a spiro compound that is spiro[4.5]dec-6-ene which is substituted at positions 2, 6, 8, and 10 by isopropyl, methyl, hydroxy, and methyl groups, respectively (the (2R,5S,8S,10R)-diastereoisomer). It is a sesquiterpenoid, a secondary alcohol and a spiro compound.	C[C@H]1CC[C@@H]([C@@H]2[C@]1(CCC(=C2)C)O)C(C)C
16684434	The molecule is an organic sodium salt having arylmercury as the counterion. It has a role as a neurotoxin. It contains an arylmercury.	CC[Hg]SC1=CC=CC=C1C(=O)[O-].[Na+]
71627215	The molecule is a member of the class of isoindoles that is 1,3-dihydro-2H-isoindol-2-one which is substituted at positions 4, 5, and 6 by 1,3-dihydro-2H-pyrrol-2-one, feruloyl, and methoxy groups, respectively. A hybrid based on the structures of curcumin and thalidomide, it has been found to exhibit cytotoxicity against human multiple myeloma cells. It has a role as an antineoplastic agent. It is a member of isoindoles, a dicarboximide, an enone, an aromatic ether, a member of piperidones, a polyphenol and a beta-diketone. It derives from a curcumin and a thalidomide.	COC1=C(C=CC(=C1)/C=C/C(=O)/C=C/C2=CC3=C(C=C2)C(=O)N(C3=O)C4CCC(=O)NC4=O)O
638011	The molecule is a monoterpenoid enal that is 3,7-dimethyloctanal with unsaturation at positions C-2 and C-6. It has been isolated from the essential oils of plant species like lemon. It has a role as a plant metabolite. It is a monoterpenoid and an enal.	CC(=CCC/C(=C/C=O)/C)C
121596230	The molecule is a steroid sulfate oxoanion obtained by deprotonation of the sulfo groups of 4-androstene-3beta,17beta-diol disulfate. It is a conjugate base of a 4-androstene-3beta,17beta-diol disulfate.	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OS(=O)(=O)[O-])CCC4=C[C@H](CC[C@]34C)OS(=O)(=O)[O-]
1826	The molecule is a monohydroxyindole that is indole-3-acetic acid in which the indole moiety has been hydroxylated at position 5. It has a role as a human metabolite. It is a monohydroxyindole and a monocarboxylic acid. It is a conjugate acid of a (5-hydroxyindol-3-yl)acetate.	C1=CC2=C(C=C1O)C(=CN2)CC(=O)O
52923754	The molecule is a phosphatidylcholine O-34:2 in which the alkyl and acyl groups at positions 1 and 2 are hexadecyl and (11Z,14Z)-eicosadienoyl respectively. It is a phosphatidylcholine O-34:2 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from an (11Z,14Z)-icosadienoic acid.	CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC/C=C\\C/C=C\\CCCCC
21895630	The molecule is a polyunsaturated fatty acid anion that is the conjugate base of (2E,6E,10E)-geranylgeranic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a polyunsaturated fatty acid anion and a methyl-branched fatty acid anion. It is a conjugate base of a (2E,6E,10E)-geranylgeranic acid.	CC(=CCC/C(=C/CC/C(=C/C(=O)[O-])/C)/C)C
636405	The molecule is a cephalosporin compound having (1H-1,2,3-triazol-4-ylsulfanyl)methyl and [(2R)-2-(4-methyl-2-oxopyridin-1-yl)-2-(4-hydroxyphenyl)]acetamido side-groups. It is used in the treatment of acute otitis externa (swimmer's ear) and for treatment of bacterial infections of the skin and mucosa. It has a role as an antibacterial drug. It is a cephalosporin, a member of 1,2,3-triazoles, a member of pyridines and a carboxylic acid.	CC1=CC(=O)C(=CN1)C(=O)N[C@H](C2=CC=C(C=C2)O)C(=O)N[C@H]3[C@@H]4N(C3=O)C(=C(CS4)CSC5=NN=NN5C)C(=O)O
40572166	The molecule is a 2-hydroxy-3-methylpentanoate in which the stereocentre at positions 2 has R-configuration, while that at position 3 has S-configuration. It is a (2R)-2-hydroxy fatty acid anion and a 2-hydroxy-3-methylpentanoate. It is a conjugate base of a (2R,3S)-2-hydroxy-3-methylpentanoic acid.	CC[C@H](C)[C@H](C(=O)[O-])O
21520	The molecule is a naphthalenesulfonic acid that is naphthalene-1,3-disulfonic acid carrying additional hydroxy and {4-[(4-aminophenyl)diazenyl]phenyl}diazenyl substituents at positions 7 and 8 respectively. The disodium salt is the biological dye 'acid red 4'. It is a member of azobenzenes, a naphthalenesulfonic acid and a member of naphthols. It is a conjugate acid of a 7-hydroxy-8-{[4-(phenyldiazenyl)phenyl]diazenyl}naphthalene-1,3-disulfonate.	C1=CC=C(C=C1)N=NC2=CC=C(C=C2)N=NC3=C(C=CC4=CC(=CC(=C43)S(=O)(=O)O)S(=O)(=O)O)O
7541	The molecule is a chloro-1,3,5-triazine that is 1,3,5-triazine in which the hydrogens at positions 2, 4, and 6 are replaced by chlorines and the hydrogen attached to the nitrogen at position 5 is replaced by a 3-chloroanilino group. It is a chloro-1,3,5-triazine and a substituted aniline.	C1=CC=C(C(=C1)NC2=NC(=NC(=N2)Cl)Cl)Cl
72193679	The molecule is an apigenin derivative having an alpha-(1->2)-L-rhamnopyranosyl)-beta-D-glucopyranosyl moiety attached to the 7-hydroxy group. It has a role as a metabolite. It is a neohesperidoside, a dihydroxyflavone and a glycosyloxyflavone. It derives from an apigenin.	C1[C@H]([C@H]([C@@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)O)O)O)O)O)O
931	The molecule is a naphthalene that is a benzene ring with fused cyclopentane rings on each side. It has a role as a carcinogenic agent and a mouse metabolite.	C1=CC=C2C=CC=CC2=C1
91666449	The molecule is a phosphatidic acid in which the phosphatidyl acyl group is specified as oleoyl. It is a phosphatidic acid, a monocarboxylic acid and a (9Z)-12-(phosphonooxy)octadecenoic acid. It derives from an oleic acid. It is a conjugate acid of a (9Z)-12-(phosphonatooxy)octadecenoate(3-).	CCCCCCC(C/C=C\\CCCCCCCC(=O)O)OP(=O)(O)O
29036	The molecule is a sesquiterpene that is dodecane substituted by methyl groups at positions 2, 6, 10 and 14. It has a role as a human metabolite. It is a sesquiterpene and an alkane.	CCCC(C)CCCC(C)CCCC(C)CCCC(C)C
135453893	The molecule is a hydroxy-1,4-naphthoquinone that is 1,4-naphthoquinone having three hydroxy substituents placed at the 2-, 5- and 8-positions as well as a methyl substituent at the 6-position. It has a role as an Aspergillus metabolite. It is a conjugate acid of a norrubrofusarin(1-).	CC1=CC(=C2C(=CC3=CC(=O)C=C(C3=C2O)O)O1)O
131801228	The molecule is a polyanionic polymer obtained by deprotonation of the phosphate and diphosphate groups of 4-O-({poly[1-D-ribitylphosphonato]}-di{[2R]-1-glycerylphosphonato})-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl ditrans,octacis-undecaprenyl diphosphate; major species at pH 7.3. It is an organophosphate oxoanion and a polyanionic polymer.	CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)([O-])OP(=O)([O-])O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)OP(=O)([O-])OC[C@@H](COP(=O)([O-])OC[C@@H](COP(=O)([O-])OC[C@@H]([C@@H]([C@@H](CO)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O)O)O)NC(=O)C)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C
70698273	The molecule is a meroterpenoid that is ferruginol which has been substituted by a beta-hydroxy group at position 6. It has a role as a plant metabolite. It is a meroterpenoid, an abietane diterpenoid and a carbotricyclic compound. It derives from a ferruginol.	CC(C)C1=C(C=C2C(=C1)CC[C@@H]3[C@@]2(C[C@@H](CC3(C)C)O)C)O
10509108	The molecule is a cyclodepsipeptide isolated from Jaspis splendens. A derivative of jaspamide, it exhibits anti-tumour activity. It has a role as an antineoplastic agent, an animal metabolite and a marine metabolite. It is a cyclodepsipeptide, a macrocycle and an organobromine compound.	C[C@@H]1C[C@@H](OC(=O)C[C@@H](NC(=O)[C@H](N(C(=O)[C@@H](NC(=O)[C@H](CC(=C)C1O)C)C)C)CC2=C(NC3=CC=CC=C32)Br)C4=CC=C(C=C4)O)C
10932278	The molecule is a butenolide that is furan-2(5H)-one which is substituted by a 2-pentylidene group at position 5. A natural product found in Chaetomium globosum and Calonectria morganii. It has a role as an antifungal agent, a Chaetomium metabolite and an antimicrobial agent.	CCC/C=C\\1/C2=C(CCCC2)C(=O)O1
7573	The molecule is an aromatic amine that is diphenylamine substituted by an isopropyl group at the N atom. It has a role as a curing agent and an allergen. It is an aromatic amine and a secondary amino compound. It derives from a diphenylamine.	CC(C)NC1=CC=C(C=C1)NC2=CC=CC=C2
53493585	The molecule is a terpene lactone that is 13,28-epoxyolean-11-en-28-one substituted by alpha-hydroxy groups at positions 3 and 23. It has been isolated from the leaves and twigs of Fatsia polycarpa. It has a role as a plant metabolite. It is a terpene lactone, a diol and a hexacyclic triterpenoid. It derives from a hydride of an oleanane.	C[C@]12CC[C@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2C=C[C@@]45[C@]3(CC[C@@]6([C@H]4CC(CC6)(C)C)C(=O)O5)C)C)(C)CO)O
5443	The molecule is a benzoic acid compound having a thiol group at the 2-position. It is a conjugate acid of a 2-thienylacetate.	C1=CC=C(C(=C1)C(=O)O)S
102571766	The molecule is a hydroxydocosahexaenoate that is the conjugate base of (4Z,7Z,10Z,14E,16Z,19Z)-13-hydroxydocosahexaenoic acid, arising from deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (4Z,7Z,10Z,14E,16Z,19Z)-13-hydroxydocosahexaenoic acid.	CC/C=C\\C/C=C\\C=C\\C(C/C=C\\C/C=C\\C/C=C\\CCC(=O)[O-])O
24906335	The molecule is a thiocarbonyl compound. It is a conjugate base of a hydrogen trithiocarbonic acid. It is a conjugate acid of a trithiocarbonate(2-).	C(=S)(S)[S-]
91825610	The molecule is an O-acyl-D-carnitine in which the acyl group specified is methylmalonyl. It is an O-acyl-D-carnitine and a methylmalonylcarnitine. It is an enantiomer of an O-methylmalonyl-L-carnitine.	CC(C(=O)O)C(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C
21158461	The molecule is a hydroperoxy polyunsaturated fatty acid anion that is the conjugate base of 13(S)-HPODE arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It has a role as a human metabolite. It is a long-chain fatty acid anion, a hydroperoxy polyunsaturated fatty acid anion, a polyunsaturated fatty acid anion and a hydroperoxyicosadienoate. It is a conjugate base of a 13(S)-HPODE.	CCCCC[C@@H](/C=C/C=C\\CCCCCCCC(=O)[O-])OO
5283387	The molecule is a fatty amide obtained from linoleic acid. It has a role as a plant metabolite and a human blood serum metabolite. It derives from a linoleic acid.	CCCCCCCC/C=C\\CCCCCCCC(=O)N
13267935	The molecule is a 17beta-hydroxy steroid, being 17beta-estradiol methoxylated at C-3. It has a role as a human xenobiotic metabolite. It is a 17beta-hydroxy steroid, a 3-hydroxy steroid and an aromatic ether. It derives from a 17beta-estradiol.	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=C(C=C34)O)OC
44419700	The molecule is a member of the class of beta-carbolines that is 9H-beta-carbolin-2-ium substituted by a hydroxy group at position 6 and a methyl group at position 2. It is isolated from a fresh water cyanobacterium Nostoc 78-12A and acts as an inhibitor of butyrylcholinesterase. It has a role as a metabolite, an EC 3.1.1.8 (cholinesterase) inhibitor and an antimalarial. It is a member of beta-carbolines, an organic cation, an alkaloid and a member of phenols.	C[N+]1=CC2=C(C=C1)C3=C(N2)C=CC(=C3)O
25105143	The molecule is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and a 10-phenyldecanoyl group attached to the nitrogen. It derives from an alpha-D-galactose.	CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCCCCC2=CC=CC=C2)O)O
45480580	The molecule is an amino disaccharide consisting of 2-acetamido-2-deoxy-alpha-D-galactopyranose and 2-acetamido-2-deoxy-beta-D-galactopyranose residues joined in sequence by a (1->4) glycosidic bond. It is an amino disaccharide and a member of acetamides.	CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)NC(=O)C)O
6096946	The molecule is an ammonium salt composed of ammonium and thiosulfate ions in a 2:1 ratio. It has a role as an antidote to cyanide poisoning. It contains a thiosulfate(2-).	[NH4+].[NH4+].[O-]S(=O)(=S)[O-]
42607530	The molecule is a member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 2' and 4', methoxy group at positions 4 and 3' and a prenyl group at position 5'. Isolated from the stems of Erythrina abyssinica, it exhibits moderate cytotoxic effect against human colorectal cancer cell line. It has a role as a metabolite and an antineoplastic agent. It is a member of chalcones, an aromatic ether and a member of resorcinols. It derives from a trans-chalcone.	CC(=CCC1=CC(=C(C=C1OC)O)C(=O)/C=C/C2=CC=C(C=C2)OC)C
353908	The molecule is a guaiacyl lignin that is guaiacylglycerol in which the hydrogen of the phenolic hydroxy group is replaced by a guaiacyl lignin group. It is found in Arabidopsis thaliana. It has a role as a plant metabolite. It is a dimethoxybenzene, a furofuran, a guaiacyl lignin, a primary alcohol, a secondary alcohol and a polyphenol. It derives from a guaiacylglycerol.	COC1=CC(=CC(=C1O)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)OC(CO)C(C5=CC(=C(C=C5)O)OC)O)OC
5315472	The molecule is a beta-diketone that is methane in which two of the hydrogens are substituted by 4-hydroxyphenyl groups. It is isolated from the roots of Curcuma longa and has been found to exhibit antimycobacterial, trypanocidal and antineoplastic activities. It has a role as a metabolite, an antineoplastic agent, an antimycobacterial drug, a trypanocidal drug and an anti-inflammatory agent. It is a beta-diketone, a polyphenol, an enone, a diarylheptanoid and a member of resorcinols. It derives from a curcumin.	C1=CC(=CC=C1/C=C/C(=O)CC(=O)/C=C/C2=CC=C(C=C2)O)O
134814692	The molecule is a polyprenol phosphate having twelve prenyl units in the chain (the 2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E,42E-isomer) It is a conjugate acid of a ditrans,polycis-dodecaprenyl phosphate(2-).	CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)(O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C
241582	The molecule is a nitrile that is acetonitrile where one of the methyl hydrogens is substituted by a 2-chlorophenyl group. It is a nitrile and a member of monochlorobenzenes. It derives from an acetonitrile.	C1=CC(=CC=C1CC#N)Cl
20848964	The molecule is a bile acid anion that is the conjugate base of 3beta,7alpha,12alpha-trihydroxy-5beta-cholan-24-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a 3beta,7alpha,12alpha-trihydroxy-5beta-cholan-24-oic acid.	C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@@H](C4)O)C)O)O)C
10366713	The molecule is a tetracyclic triterpenoid that is 5alpha-lanosta-8,24-diene substituted by a hydroxy group at position 23 and oxo groups at positions 3 and 7. Isolated from the fruiting bodies of Ganoderma pfeifferi, it exhibits cytotoxic and anti-HSV activities. It has a role as a metabolite, an anti-HSV-1 agent and an antineoplastic agent. It is a tetracyclic triterpenoid, a steroid aldehyde, a 7-oxo steroid, a 3-oxo-5alpha-steroid and a secondary alcohol. It derives from a hydride of a lanostane.	C[C@H](CC/C=C(\\C)/C=O)[C@H]1CC[C@@]2([C@@]1(CCC3=C2C(=O)C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C
58067884	The molecule is a carbobicyclic compound and sesquiterpene that is 1,2,3,4,4a,5,6,7-octahydronaphthalene which is substituted by a prop-1-en-2-yl group at position 3 and by methyl groups at positions 4a and 5 (the 3S,4aS,5R- diastereoisomer). It is a sesquiterpene, a carbobicyclic compound and an olefinic compound.	C[C@@H]1CC[C@H](C2=C(CC[C@H]12)C)C=C(C)C
440407	The molecule is a UDP-amino sugar having 2-acetamido-4-dehydro-2,6-dideoxy-beta-D-glucose as the amino sugar component. It derives from an UDP-D-glucosamine. It is a conjugate acid of an UDP-2-acetamido-4-dehydro-2,6-dideoxy-beta-D-glucose(2-).	C[C@@H]1C(=O)[C@@H]([C@H]([C@@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C)O
92136209	The molecule is a branched amino oligosaccharide that is a pentadecasaccharide derivative consisting of a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues (one of which is at the reducing end) all linked in sequence (1->4), to the mannosyl residue of which are linked (1->3) and (1->6) two N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl linear hexasaccharide units. It is an amino oligosaccharide and a glucosamine oligosaccharide.	CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5O)NC(=O)C)O[C@H]6[C@H]([C@H](O[C@H]([C@@H]6O)O[C@@H]7[C@H](O[C@H]([C@@H]([C@H]7O)NC(=O)C)O[C@H]8[C@H]([C@@H]([C@H](O[C@@H]8OC[C@@H]9[C@H]([C@@H]([C@@H]([C@@H](O9)O[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1O)NC(=O)C)O[C@@H]1[C@H](OC([C@@H]([C@H]1O)NC(=O)C)O)CO)CO)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@@]1(C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O)CO)O)O)CO)CO)O)CO)CO)O)CO)CO)O)O
135398703	The molecule is a member of the class of tetrahydromethanopterins that is 5,6,7,8-tetrahydromethanopterin carrying a methylene substituent at position 5 and an additional methyl substituent at position 10. It is a member of tetrahydromethanopterins and an iminium betaine. It is a conjugate acid of a 5,10-methylenetetrahydromethanopterin(3-).	C[C@H]1[C@@H]2[C@H](N(C=[N+]2C3=C(N1)N=C(NC3=O)N)C4=CC=C(C=C4)C[C@@H]([C@@H]([C@@H](CO[C@@H]5[C@@H]([C@@H]([C@H](O5)COP(=O)(O)O[C@@H](CCC(=O)O)C(=O)O)O)O)O)O)O)C
91854812	The molecule is an amino disaccharide that is 2-acetamido-beta-D-glucopyranose in which the hydroxy group at position 3 has been glycosylated by an alpha-L-arabinopyranosyl group. It is an amino disaccharide and a member of acetamides. It derives from a N-acetyl-beta-D-glucosamine and an alpha-L-arabinopyranose.	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O[C@@H]2[C@@H]([C@H]([C@@H](O2)[C@@H](CO)O)O)O
25245217	The molecule is a doubly-charged organosulfonate oxoanion arising from deprotonation of the carboxylic acid and sulfo groups of 3-sulfooxaloacetic acid; major species at pH 7.3. It is an organosulfonate oxoanion and a monocarboxylic acid anion. It is a conjugate base of a 3-sulfooxaloacetic acid.	C(C(=O)C(=O)[O-])S(=O)(=O)[O-]
193326	The molecule is a member of the class of pyrazines that is amiloride in which the two amino hydrogens at position N-5 are replaced by a hexamethylene moiety, resulting in the formation of an azepane ring. It has a role as an odorant receptor antagonist, an apoptosis inducer, an antineoplastic agent and a sodium channel blocker. It is a member of pyrazines, an organochlorine compound, a member of azepanes, a member of guanidines, an aromatic amine and a monocarboxylic acid amide. It derives from an amiloride.	CCCN(C)C1=NC(=C(N=C1Cl)C(=O)N=C(N)N)N
439854	The molecule is a member of the class of indoles that is acetonitrile in which one of the hydrogens is replaced by an indol-3-yl group. It has a role as a plant metabolite, a mouse metabolite and a plant growth regulator. It is a member of indoles and an aldoxime.	C1=CC=C2C(=C1)C(=CN2)CC=NO
165435	The molecule is a methyl-branched fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of isovaleric acid. It has a role as a mouse metabolite. It is a methyl-branched fatty acyl-CoA and a short-chain fatty acyl-CoA. It derives from an isovaleric acid. It is a conjugate acid of an isovaleryl-CoA(4-).	CC(C)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
56936304	The molecule is a 1,2-diacyl-sn-glycerol that has lauroyl and oleoyl as 1- and 2-acyl groups respectively. It is a 1,2-diacyl-sn-glycerol and a dodecanoate ester. It derives from an oleic acid.	CCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC/C=C\\CCCCCCCC
78437958	The molecule is a peptide anion that is the conjugate base of gamma-Glu-Abu, obtained by removal of protons from the two carboxy groups as well as protonation of the amino group; major species at pH 7.3. It is a conjugate base of a gamma-Glu-Abu.	CCC(C(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+]
3017	The molecule is an organothiophosphate insecticide and an organic thiophosphate. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a xenobiotic and an environmental contaminant. It derives from a 6-methyl-2-(propan-2-yl)pyrimidin-4-ol.	CCOP(=S)(OCC)OC1=NC(=NC(=C1)C)C(C)C
25202011	The molecule is trianion of 5-carboxyamino-1-(5-O-phospho-D-ribosyl)imidazole arising from deprotonation of the carboxy and phosphate groups; major species at pH 7.3. It is a conjugate base of a 5-carboxyamino-1-(5-O-phospho-D-ribosyl)imidazole.	C1=C(N(C=N1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O)NC(=O)[O-]
60815	The molecule is a carboxamide that is 4-phenylpiperidine in which the hydrogen attached to the nitrogen is replaced by a 3-(2-methoxy-2-oxoethyl)-4-anilinobutyl group. One of the most potent opioids currently available, its intravenous form is used as an anaesthetic, while its orally active form is used as a sedative in the treatment of insomnia. It has a role as a mu-opioid receptor agonist, an opioid analgesic, an intravenous anaesthetic, a sedative, an adjuvant and an anaesthetic. It is a member of piperidines, a methyl ester, a tertiary amino compound and a tertiary carboxamide.	CCC(=O)N(C1=CC=CC=C1)C2(CCN(CC2)CCC(=O)OC)C(=O)OC
11954128	The molecule is a member of the class of dibenzofurans that is dibenzo[b,d]furan substituted by a chloro group at position 8 and a hydroxy group at position 3. It is a member of dibenzofurans, an organochlorine compound and a member of phenols. It derives from a hydride of a dibenzofuran.	C1=CC2=C(C=C1O)C3=C(O2)C=C(C=C3)Cl
52921825	The molecule is a very long-chain omega-6 fatty acid that is hexatriacontapentaenoic acid having five double bonds located at positions 18, 21, 24, 27 and 30 (the 18Z,21Z,24Z,27Z,30Z-isomer). It is an omega-6 fatty acid and a hexatriacontapentaenoic acid. It is a conjugate acid of a (18Z,21Z,24Z,27Z,30Z)-hexatriacontapentaenoate.	CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCC(=O)O
12358829	The molecule is a NADP(+) having alpha-configuration at the NADP(+)-position. It is a conjugate acid of an alpha-NADP(+)(4-).	C1=CC(=C[N+](=C1)[C@@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O)C(=O)N
439392	The molecule is a 2-hydroxydicarboxylic acid that is malic acid substituted by methyl groups at positions 2 and 3 and has (R)-configuration. It has a role as a bacterial xenobiotic metabolite. It derives from a malic acid.	CC(C)([C@H](C(=O)O)O)C(=O)O
70697797	The molecule is a hexacyclic triterpenoid that is 3,9beta,19,25-tetranor-23-olactan-24-one substituted by a hydroxy group at position 7 and a methyl group at position 24. It has been isolated from the leaves of Combretum quadrangulare. It has a role as a metabolite and a plant metabolite. It is a cyclic terpene ketone, a secondary alcohol, a hexacyclic triterpenoid and a 3-oxo-5alpha-steroid. It derives from a hydride of a cucurbitane.	CC1=CC[C@@H](OC1=O)[C@@](C)([C@H]2CC[C@@]3([C@@]2(CC[C@]45[C@H]3CC[C@@H]6[C@]4(C5)C=CC(=O)OC6(C)C)C)C)O
76972186	The molecule is a daphnane-type orthoester diterpene with potential cholesterol-lowering activity, found exclusively in plants of the family Thymelaeaceae. It has a role as a plant metabolite. It is a diterpene alkaloid, an ortho ester, a benzoate ester, an epoxide and a tertiary alpha-hydroxy ketone. It derives from a daphnane.	C[C@@H]1C[C@]2([C@H]3[C@H]4[C@]1([C@@H]5C=C(C(=O)[C@]5(CC(=C4)COC(=O)CC6=CC=C(C=C6)O)O)C)O[C@](O3)(O2)CC7=CC=CC=C7)C(=C)C
71728342	The molecule is a triterpenoid saponin that is a tetrasaccharide derivative of 3,12,17,25-tetrahydroxy-18,20-epoxylanost-9(11)-ene-18,22-dione. It has a role as an antineoplastic agent and a marine metabolite. It is a triterpenoid saponin, a tetrasaccharide derivative, a heterocyclyl sulfate and a cyclic terpene ketone. It is a conjugate acid of a holothurin A4(1-). It derives from a hydride of a lanostane.	C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@H]5C4=C[C@@H](C67[C@]5(CC[C@@]6([C@](OC7=O)(C)CCC(C(C)C)O)O)C)O)C)OS(=O)(=O)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)OC)O)O
46861568	The molecule is a tripeptide consisting of an L-aspartyl residue flanked by two L-glutamyl residues. It has a role as a metabolite.	C(CC(=O)NCCNC(=O)C[C@](CC(=O)NC[C@@H](C(=O)O)N)(C(=O)O)O)C(=O)C(=O)O
132274131	The molecule is a titanium coordination entity composed from titanium(II), ammonia and 2,2-di(hydroxymethyl)pentane-1,5-dione. It is a titanium coordination entity and an ammonium salt.	CC([CH2-])C(=O)[CH2-].CC([CH2-])C(=O)[CH2-].[NH4+].[NH4+].O.O.[Ti+2]
61460	The molecule is a hydrate consisting of sodium arsenate with 6 water molecules of crystallization. It has a role as a poison. It contains a sodium arsenate (anhydrous).	O.O.O.O.O.O.O.O[As](=O)([O-])[O-].[Na+].[Na+]
442153	The molecule is a trihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7 and 3' and a 3-methylbut-2-en-1-yl group at position 4'. Isolated from Monotes engleri, it exhibits antifungal activity. It has a role as a metabolite and an antifungal agent. It is a trihydroxyflavanone and a member of 3'-hydroxyflavanones. It derives from a (2S)-flavanone.	CC(=CCC1=CC(=CC(=C1O)CC=C(C)C)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)C
650	The molecule is a dialdehyde that is butane in which both methylene hydrogens have been replaced by oxo groups. It has a role as a flavouring agent and a metabolite. It is a dialdehyde and a methyl ketone. It derives from a hydride of a butane.	CC(=O)C(=O)C
126456439	The molecule is an iron(III) hydroxamate isolated from fungi and bacteria including Penicillium species and Neurospora crassa. It is a growth factor for coprophilous fungi. It has a role as a Penicillium metabolite. It is a Fe(III)-complexed hydroxamate siderophore, a homoallylic alcohol and a member of 2,5-diketopiperazines. It contains a desferricoprogen(3-).	C/C(=C\\C(=O)N(CCC[C@H]1C(=O)N[C@H](C(=O)N1)CCCN(C(=O)/C=C(\\C)/CCOC(=O)[C@H](CCCN(C(=O)/C=C(\\C)/CCO)[O-])N)[O-])[O-])/CCO.[Fe+3]
86355	The molecule is a member of the class of pyrazoles that is 1-methyl-4,6-dimethylpyrazole which is substituted at position 3 by a (2-{[4,6-dimethoxypyrimidin-2-yl]carbonyl}amino)sulfonyl group. A pre- and post-emergent herbicide used (generally as a mixture with other herbicides, particularly with quizalofop-P) for the control of annual grasses and broad-leaved weeds in cereal crops. It has a role as a herbicide. It is a member of pyrazoles, a sulfonamide, a member of pyrimidines, a tertiary carboxamide and an aromatic ether.	CN1C(=C(C=N1)C2=NN(N=N2)C)S(=O)(=O)NC(=O)NC3=NC(=CC(=N3)OC)OC
5281421	The molecule is a cembrane diterpenoid isolated from Lobophytum hedleyi and Lobophytum. It exhibits anti-HIV-1 activity. It has a role as an anti-HIV-1 agent and a coral metabolite. It is a cembrane diterpenoid, a gamma-lactone, a monocarboxylic acid and a diol.	CC(C)C(=O)O[C@H]1C/C(=C/CC/C(=C/[C@@H]2[C@@H]1C(=C)C(=O)O2)/CO)/CO
11103	The molecule is a member of the class of mesoporphyrins obtained by formal hydrogenation of the two vinyl groups in protoporphyrin.	CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C(C)O)C)C(=C4CCC(=O)O)C)C(=C3C)CCC(=O)O)C(C)O
6321	The molecule is an organic disulfide that is the dithiol obtained by oxidative dimerisation of coenzyme M. It has a role as a cofactor. It is an organic disulfide and an alkanesulfonic acid. It derives from a coenzyme M.	C(C(CS(=O)(=O)O)S)S
5319493	The molecule is a member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 4, 2' and 3' and a methoxy group at position 4'. It has a role as a plant metabolite. It is a member of chalcones, a member of catechols and a monomethoxybenzene. It derives from a trans-chalcone.	COC1=C(C=CC(=C1)O)C(=O)/C=C/C2=CC(=C(C=C2)O)O
24848419	The molecule is the anion obtained by removal of a proton from the carboxylic acid group of pitavastatin. It is a conjugate base of a pitavastatin.	C1CC1C2=NC3=CC=CC=C3C(=C2/C=C/[C@H](C[C@H](CC(=O)[O-])O)O)C4=CC=C(C=C4)F
131801242	The molecule is a carbohydrate acid anion arising from global deprotonation of the carboxy groups of [(1->2)-alpha-L-rhamnosyl-(1->4)-alpha-D-galacturonosyl-(1->3)-alpha-D-galacturonosyl]n; major species at pH 7.3. It is a carbohydrate acid anion and a polyanionic polymer.	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@@H]([C@H]([C@H](O[C@@H]2C(=O)[O-])O)O)O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)C(=O)[O-])O)O)O)O)O
10210	The molecule is an aromatic dicarboxylic acid that is a diphenyl derivative of carboxylic acid. It is an aromatic dicarboxylic acid and a member of diphenylacetic acids. It is a conjugate acid of a diphenate(1-).	C1=CC=C(C(=C1)C2=CC=CC=C2C(=O)O)C(=O)O
445091	The molecule is a retinoid, a member of benzoic acids and a member of indoles. It has a role as an antineoplastic agent.	CC1(CC=C(C2=C1C=CC(=C2)C(=O)NC3=CC=C(C=C3)C(=O)O)C4=CC5=CC=CC=C5N=C4)C
135884483	The molecule is a ribonucleoside triphosphate oxoanion arising from deprotonation of three of the four triphosphate OH groups of inosine 5'-triphosphate. It is a conjugate base of an ITP.	C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OP(=O)(O)[O-])O)O
5312785	The molecule is a hydroxy fatty acid that is hexacosanoic acid (cerotic acid) substituted at position 26 by a hydroxy group. It is an omega-hydroxy fatty acid and a very long-chain fatty acid. It derives from a hexacosanoic acid. It is a conjugate acid of a 26-hydroxyhexacosanoate.	C(CCCCCCCCCCCCC(=O)O)CCCCCCCCCCCCO
379	The molecule is a C8 straight-chain saturated fatty acid which occurs naturally as esters of the oil of pelargonium. It has a role as an antifeedant, a plant metabolite and an algal metabolite. It is a straight-chain saturated fatty acid and a medium-chain fatty acid. It is a conjugate acid of an octanoate. It derives from a hydride of an octane.	CCCCCCCC(=O)O
86289243	The molecule is a 1-alkylglycerone 3-phosphate in which the alkyl group is specified as oleyl. It derives from an oleic acid. It is a conjugate acid of a 1-oleylglycerone 3-phosphate(2-).	CCCCCCCC/C=C\\CCCCCCCCOCC(=O)COP(=O)(O)O
40490688	The molecule is a (5Z,8Z,11Z)-14,15-dihydroxyicosatrienoate obtained by deprotonation of the carboxy group of (5Z,8Z,11Z,14R,15R)-14,15-dihydroxyicosatrienoic acid; major species at pH 7.3. It is a conjugate base of a (5Z,8Z,11Z,14R,15R)-14,15-dihydroxyicosatrienoic acid. It is an enantiomer of a (5Z,8Z,11Z,14S,15S)-14,15-dihydroxyicosatrienoate.	CCCCC[C@H]([C@@H](C/C=C\\C/C=C\\C/C=C\\CCCC(=O)[O-])O)O
11434515	The molecule is a quaternary ammonium ion that is quinuclidine substituted at positions 1 and 4 by 2-(benzyloxy)ethyl and 3-hydroxy-2-(2-thienyl)propanoyl groups respectively. A muscarinic acetylcholine M3 receptor antagonist, for the long-term maintenance treatment of bronchospasm associated with chronic obstructive pulmonary disease (COPD). It has a role as a muscarinic antagonist and a bronchodilator agent.	C1C[N+]2(CCC1[C@H](C2)OC(=O)C(C3=CC=CS3)(C4=CC=CS4)O)CCCOC5=CC=CC=C5
126	The molecule is a monohydroxybenzaldehyde in which the hydroxy substituent is located at position 3. It has a role as a plant metabolite.	C1=CC(=CC=C1C=O)O
51371330	The molecule is a 2-acetoxy-4-cyclopropyl-1,3-thiazole-5-carboxylic acid that has (S)-configuration (the racemic salt is a cardiovascular drug). It is a conjugate base of a (S)-prasugrel(1+). It is an enantiomer of a (R)-prasugrel.	CC(=O)OC1=CC2=C(S1)CCN(C2)[C@@H](C3=CC=CC=C3F)C(=O)C4CC4
14105084	The molecule is a streptothricin in which the peptide side-chain consists of 3 units of beta-lysine. It has a role as an antimicrobial agent. It is a conjugate base of a streptothricin F(3+).	C(C[C@@H](CC(=O)N[C@@H]1[C@@H]([C@H]([C@H](O[C@H]1NC2=N[C@@H]([C@H](N2)[C@@H](CN)O)C(=O)O)CO)OC(=O)N)O)N)CN
10176675	The molecule is a glycine derivative obtained by formal condensation of the carboxy group of glycine with the amino group of 4-nitroaniline. It is a glycine derivative and a C-nitro compound. It derives from a 4-nitroaniline.	C1=CC(=CC=C1NC(=O)CCN)[N+](=O)[O-]
71581186	The molecule is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (11Z,14Z,17Z,20Z)-hexacosatetraenoyl-CoA; major species at pH 7.3. It is a polyunsaturated fatty acyl-CoA(4-), a very long-chain acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of an (11Z,14Z,17Z,20Z)-hexacosatetraenoyl-CoA.	CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O
24744	The molecule is a carbamate ester that is phenylcarbamic acid in which the hydrogen of the hydroxy group has been replaced by a 3-[(methoxycarbonyl)amino]-4-methylphenyl group. It is a herbicide used for the control of grass weeds in rice. It has a role as a herbicide and an agrochemical. It derives from a phenylcarbamic acid.	CC1=CC(=CC=C1)NC(=O)OC2=CC=CC(=C2)NC(=O)OC
583776	The molecule is a amino acid that is phenylacetic acid carrying an amino substituent at position 2. It has a role as a human metabolite. It is a monocarboxylic acid and a substituted aniline. It derives from a phenylacetic acid. It is a conjugate acid of a 2-aminophenylacetate.	C1=CC=C(C(=C1)CC(=O)O)N
122198194	The molecule is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of L-lysine; major species at pH 7.3. It has a role as a plant metabolite, a Saccharomyces cerevisiae metabolite and an Escherichia coli metabolite. It is a tautomer of a L-lysine.	C(CCN)C[C@@H](C(=O)[O-])[NH3+]
545567	The molecule is a triglyceride that is glycerol in which the hydroxy groups at positions 1, 2 and 3 have been formally esterified with palmitic, stearic and myristic acids respectively. It has a role as a plant metabolite. It derives from a hexadecanoic acid, an octadecanoic acid and a tetradecanoic acid.	CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
16755619	The molecule is a 2-oxo monocarboxylic acid anion that is the conjugate base of 2-dehydropantoic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a 2-dehydropantoic acid.	CC(C)(CO)C(=O)C(=O)[O-]
129011035	The molecule is a beta-D-galactoside that is the 4-methoxyphenyl glycoside of a disaccharide consisting of a 3-O-sulfo-beta-D-glucuronic acid residue linked (1->3) to beta-D-galactose. It is a beta-D-galactoside and a disaccharide derivative. It is a conjugate acid of a beta-D-GlcA3S-(1->3)-beta-D-Gal-OC6H4-4-OMe(2-).	COC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)OS(=O)(=O)O)O)O
126456479	The molecule is a carboxylic ester resulting from the formal condensation of the carboxylic acid group of 20-hydroxy-20-oxoleukotriene B4 with the anomeric hydroxy group of beta-D-glucuronic acid. It is a beta-D-glucosiduronic acid, a leukotriene, a dicarboxylic acid and a carboxylic ester. It derives from a 20-hydroxy-20-oxoleukotriene B4. It is a conjugate acid of a 20-hydroxy-20-oxoleukotriene B4-20-(beta-D-glucuronide)(2-).	C(CCC(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)C/C=C\\C[C@H](/C=C/C=C/C=C\\[C@H](CCCC(=O)O)O)O
440394	The molecule is a pyridone that is 2-pyridone substituted at position 5 by a carboxy group. It is a pyridone and a monocarboxylic acid.	C1=CC(=O)C(=N)C(=C1)C(=O)O
4622630	The molecule is an isoquinoline alkaloid that is the N-methyl derivative of reticuline. It is an isoquinoline alkaloid, a benzylisoquinoline alkaloid, a member of isoquinolines, a member of phenols and an aromatic ether. It derives from a reticuline.	C[N+]1(CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)O)O)OC)C
2175947	The molecule is a member of the class of pyridines that is anhydrous inoicotin in which the hydroxy group has been replaced by an ethyl group. A fungicide used for the control of fungal diseases in rice, vegetables, and teas. It has a role as an antifungal agrochemical. It is a monocarboxylic acid, an enone, an aromatic ketone and a member of pyridines. It derives from an inoicotin.	CCC1C/C(=C\\C2=CN=CC=C2)/C(=O)/C(=C/C3=CN=CC=C3)/C1
24771780	The molecule is the D-enantiomer of dopachrome. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a D-dopachromate. It is an enantiomer of a L-dopachrome.	C1[C@@H](NC2=CC(=O)C(=O)C=C21)C(=O)O
135413494	The molecule is the hydrochloride salt of clopidogrel. It has a role as a platelet aggregation inhibitor and an anticoagulant. It contains a clopidogrel.	C1C2=C(C=CC(=C2Cl)Cl)N=C3N1CC(=O)N3.Cl
72715817	The molecule is an organic cation that is the conjugate acid of tylosin, obtained by protonation of the tertiary amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a tylosin.	CC[C@@H]1[C@H](/C=C(/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)O)[NH+](C)C)O)CC=O)C)\\C)CO[C@H]4[C@@H]([C@@H]([C@@H]([C@H](O4)C)O)OC)OC
53326127	The molecule is a diterpenoid with a rearranged neo-clerodane skeleton isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is a diterpenoid, a member of phenols, an epoxide and a cyclic hemiketal.	CC(C)C1=C(C=C2C(=C1)[C@@H]3C[C@@H]4[C@]25CCC[C@@]4(CO[C@@H]5O3)C)O
50909878	The molecule is an alditol 5-phosphate and a tetrasaccharide derivative. It has a role as a hapten. It derives from a ribitol.	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H](COP(=O)(O)O)[C@H]([C@H](CO)O)O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O
5460049	The molecule is a glucosiduronic acid that is 4-deoxy-D-glucuronic acid in which the hydroxy group at position 5 has been oxidised to give the corresponding ketone. It is a glucosiduronic acid, an alpha-diketone and a secondary alpha-hydroxy ketone. It is a conjugate acid of a 5-dehydro-4-deoxy-D-glucuronate.	C([C@@H]([C@H](C=O)O)O)C(=O)C(=O)O
25202620	The molecule is a nucleotide-sugar oxoanion arising from deprotonation of the diphosphate and carboxy groups of UDP-alpha-D-glucuronic acid; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a nucleotide-sugar oxoanion and a carbohydrate acid derivative anion. It is a conjugate base of an UDP-alpha-D-glucuronic acid.	C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)[O-])O)O)O)O)O
534994	The molecule is a member of the class of furans that is furan-2(5H)-aldehyde substituted by methyl groups at positions 3 and 6 respectively. It has a role as a plant metabolite and a flavouring agent. It is a member of furans and an aldehyde.	CC(=CCCC1(C(O1)C=O)C)C
6443777	The molecule is a monohydroxybenzoic acid that is 4-hydroxybenzoic acid in which the hydrogen at position 3 is substituted by a nonaprenyl group. It has a role as a human metabolite. It is a monohydroxybenzoic acid and an olefinic compound. It is a conjugate acid of a 4-hydroxy-3-all-trans-nonaprenylbenzoate.	CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C=CC(=C1)C(=O)O)O)/C)/C)/C)/C)/C)/C)/C)/C)C
25202158	The molecule is a member of the class of 4'-methoxyisoflavones that is 7-hydroxyisoflavone which is substituted by methoxy groups at the 2', 4', 5' and 6 positions. Obtained from Dalnigrea paupertas, it exhibits antileishmanial activity. It has a role as an antileishmanial agent and a plant metabolite. It is a conjugate acid of a dalnigrein(1-).	COC1=CC(=C(C=C1C2=COC3=CC(=C(C=C3C2=O)OC)O)OC)OC
439232	The molecule is an acetyl-L-amino acid that is the N(2)-acetyl derivative of L-ornithine. It has a role as a human metabolite and an Escherichia coli metabolite. It is a member of acetamides and an acetyl-L-amino acid. It derives from a L-ornithine. It is a tautomer of a N(2)-acetyl-L-ornithine zwitterion.	CC(=O)N[C@@H](CCCN)C(=O)O
160614	The molecule is a quinolizidine alkaloid that is azabicyclo[3.2.1]octane substituted by a methyl group at position 4, a 2-methylpyrrolidin-1-yl group at position 7 and a methylene group at position 1. It has a role as a plant metabolite. It is a quinolizidine alkaloid and a tertiary amine.	C1CCN2C[C@@H]3C[C@H]([C@@H]2C1)CN4C3=CCCC4
439403	The molecule is a quinolinemonocarboxylic acid that is quinoline-2-carboxylic acid substituted by hydroxy groups at C-4 and C-6. It is a quinolinemonocarboxylic acid and a dihydroxyquinoline. It is a conjugate acid of a 4,6-dihydroxyquinoline-2-carboxylate.	C1=CC(=C(C2=C1C(=O)C=C(N2)C(=O)O)O)O
40839	The molecule is a vinca alkaloid, an indole alkaloid fundamental parent, a carbamate ester, a methyl ester, an organic heterotetracyclic compound, an organic heteropentacyclic compound, a tertiary alcohol and a tertiary amino compound.	CC[C@@]1(C[C@@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)N)O)O)CC)OC)C(=O)OC)O
376	The molecule is a 5-oxo monocarboxylic acid that is hexanoic acid (caproic acid) substituted at positions 3 and 5 by hydroxy and oxo groups respectively. It is a 5-oxo monocarboxylic acid and a 3-hydroxy monocarboxylic acid. It derives from a hexanoic acid. It is a conjugate acid of a 3-hydroxy-5-oxohexanoate.	CC(=O)CC(CC(=O)O)O
24900164	The molecule is an organic heteropentacyclic compound that is a mycotoxic indole alkaloid produced by several Aspergillus species. It has a role as a mycotoxin. It is an indole alkaloid, a member of phenols, an organic heteropentacyclic compound, a cyclic ketone and a member of maleimides.	CC(=C[C@H]1[C@]2(C=C3N1C(=O)[C@@H]4CCCN4C3=O)C5=C(C=C(C=C5)OC)NC2=O)C
5460898	The molecule is the D-enantiomer of leucinate. It has a role as a Saccharomyces cerevisiae metabolite and a bacterial metabolite. It is a conjugate base of a D-leucine. It is an enantiomer of a L-leucinate.	CC(C)C[C@H](C(=O)[O-])N
118796897	The molecule is a member of the class of quinolones that is 1,2,3,4-tetrahydroquinoline in which the hydrogens at positions 2 and 4 have been replaced by formyl and methyl groups, respectively. It is a quinolone, an arenecarbaldehyde and an aromatic ketone.	CC1C(NC2=CC=CC=C2C1=O)C=O
442630	The molecule is a macrolide antibiotic with activity against Neisseria gonorrhoeae, Chlamydia trachomatis, Ureaplasma urealyticum and Mycoplasma hominis. It has a role as an antimicrobial agent. It is a macrolide antibiotic, a spiroketal and a homodetic cyclic peptide.	C[C@H]1[C@@H]2CC[C@H](N1)CCCCCCCC(=O)O[C@H]3CC[C@@H](CCCCCCCC(=O)O2)N[C@H]3C
7567127	The molecule is a D-galactopyranose having alpha-configuration at its anomeric centre. It has a role as an epitope. It is an enantiomer of an alpha-L-galactose.	C[C@@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O)O)O)O
11476460	The molecule is a member of the class of pyridines that is pyridine which is substituted by a 2-methyl-2H-tetrazol-5-yl group at position 2 and by a 2-fluoro-4-[(5R)-P-(2-oxo-1,3-oxazolidin-3-yl)-2-(phosphonooxy)pentyl]phenyl group at position 5. It is used as its phosphate pro-drug for the treatment of acute bacterial skin and skin structure infections caused by certain susceptible bacteria, including Staphylococcus aureus (including methicillin-resistant strains (MRSA) and methicillin-susceptible strains), various Streptococcus species, and Enterococcus faecalis. It has a role as an antimicrobial agent and a protein synthesis inhibitor. It is a member of pyridines, a member of tetrazoles, an organofluorine compound, an oxazolidinone, a carbamate ester and a phosphate monoester.	CN1N=C(N=N1)C2=NC=C(C=C2)C3=C(C=C(C=C3)N4C[C@@H](OC4=O)COP(=O)(O)O)F
25058191	The molecule is a bis(eta(5)-cyclopentadienyl)metal(II) having Ti(II) as the metal(II) species. The parent of the class of titanocenes. It is a member of titanocenes and a bis(eta(5)-cyclopentadienyl)metal(II).	[CH-]1[CH-][CH-][CH-][CH-]1.[CH-]1C=CC=C1.[Ti]
70698315	The molecule is a branched amino nonasaccharide consisting of a hexasaccharide chain of alpha-D-mannose, alpha-D-mannose, alpha-D-mannose, beta-D-mannose, and two N-acetylglucosamine residues linked sequentially (1->2), (1->2), (1->3), (1->4), and (1->4), to the beta-D-mannose residue nearer to the reducing end is also linked (1->3) an alpha-D-mannose residue, the whole linked (1->2) to the reducing-end N-acetylglucosamine residue. It is an amino nonasaccharide, a glucosamine oligosaccharide and a (Hex)6,7(HexNAc)2.	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)NC(=O)C)O
73466	The molecule is a carbohydrate acid derivative that is (-)-quercetin in which the hydroxy group at position 6 has been converted to its alpha-D-glucoside. It is a carbohydrate acid derivative, a member of cyclohexenols, a tertiary alcohol, a monocarboxylic acid and an alpha-D-glucoside. It derives from a (-)-quercetin.	C1=C[C@@]([C@@H]2[C@H]1C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)O)(CO)O
53356716	The molecule is 8-OH guanylated form of the deazaflavin coenzyme F430. It has a role as a coenzyme. It is a member of pyrimidoquinolines and a ribitol phosphate. It derives from a guanosine 5'-monophosphate and a 7,8-didemethyl-8-hydroxy-5-deazariboflavin.	C[C@@H](C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)OP(=O)(O)OC[C@H]([C@H]([C@H](CN1C2=C(C=CC(=C2)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)C=C6C1=NC(=O)NC6=O)O)O)O
10089677	The molecule is a member of the class of beta-carbolines that is 9H-beta-carboline substituted by bromo groups at positions 3 and 4 and an amino group at position 1. It is isolated from the marine red algae, Gracilariopsis lemaneiformis and exhibits anti-HIV-1 activity. It has a role as a metabolite and an anti-HIV-1 agent. It is a member of beta-carbolines, an organobromine compound and an aromatic amine.	C1=CN=C(C2=C1NC(=N2)N)C3=CC(=C(N3)Br)Br
70679087	The molecule is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 28 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.	CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O
6433141	The molecule is a hydrochloride obtained by combining cinanserin with one molar equivalent of hydrogen chloride. It is a 5-hydroxytryptamine receptor antagonist and an inhibitor of SARS-CoV replication. It has a role as an antiviral agent, an anticoronaviral agent and an EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor. It contains a cinanserin(1+).	CN(C)CCCSC1=CC=CC=C1NC(=O)/C=C/C2=CC=CC=C2.Cl
119058198	The molecule is an epoxy(hydroxy)icosatrienoic acid that is (5Z,8Z,10E)-icosatrienoic acid having the epoxide group across positions 14 and 15 as well as the hydroperoxy substituent located at position 12 (the 12R,14S,15R-stereoisomer). It is a conjugate acid of a (12S)-hydroperoxy-(14R,15S)-epoxy-(5Z,8Z,10E)-icosatrienoate.	CCCCC[C@@H]1[C@@H](O1)C[C@@H](/C=C/C=C\\C/C=C\\CCCC(=O)O)OO
185639	The molecule is an ultra-long-chain primary fatty alcohol that is triacontane in which a hydrogen attached to one of the terminal carbons is replaced by a hydroxy group. It has a role as a human metabolite. It is a fatty alcohol 31:0 and an ultra-long-chain primary fatty alcohol. It derives from a hydride of a triacontane.	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO
4277439	The molecule is a hydroxy monocarboxylic acid anion. It derives from an isobutyrate. It is a conjugate base of a 2-hydroxyisobutyric acid.	CC(C)(C(=O)[O-])O
6431015	The molecule is a carbotricyclic compound that is 1,2,3,3a,4,5,6,7-octahydro-1H-3a,6-methanoazulene which is carrying a methylidene group at position 7 and methyl groups at positions 3, 8, and 8 (the 3S,3aR,6R,7S-diastereoisomer). It is a sesquiterpene, a carbotricyclic compound and a polycyclic olefin.	C[C@@H]1CC[C@@H]2[C@]13CC=C([C@H](C3)C2(C)C)C
53792010	The molecule is a ribonucleoside composed of a molecule of uracil attached to a ribofuranose moiety via a beta-N(1)-glycosidic bond. It has a role as a human metabolite. It derives from a uracil.	C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)C=O)O)O
38081	The molecule is a pyridinemonocarboxylic acid that is nicotinic acid substituted at position 2 by a (2-methyl-3-(trifluoromethyl)phenyl)amino group. Used for treatment of renal colic, muscular pain and moderately severe migraine attacks. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic and an antipyretic. It is a pyridinemonocarboxylic acid, an organofluorine compound, an aminopyridine and a member of toluenes. It derives from a nicotinic acid. It is a conjugate acid of a flunixin(1-).	CC1=C(C=CC=C1NC2=C(C=CC=N2)C(=O)O)C(F)(F)F
25245840	The molecule is an octadecatetraenoate that is the conjugate base of (6Z,9Z,12Z,15Z)-octadecatetraenoic acid. It has a role as a plant metabolite. It is a conjugate base of a (6Z,9Z,12Z,15Z)-octadecatetraenoic acid.	CC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC(=O)[O-]
11363	The molecule is an alpha-diketone that is acetophenone in which one of the methyl hydrogens has been replaced by an acetyl group. It has a role as a metabolite. It is an alpha-diketone and an aromatic ketone. It derives from an acetophenone.	CC(=O)C(=O)C1=CC=CC=C1
70788998	The molecule is a nitrobenzene that is 1,3,5-trinitrobenzene in which one of the hydrogens is substituted by a 3-carboxy-2-aminobutyl group (S-configuration). It is used as a carrier wave in photoluminescent imaging. It has a role as a hapten. It is a member of ureas, a nitrobenzene and a monocarboxylic acid.	C1=C(C=C(C(=C1[N+](=O)[O-])N[C@@H](CCC(=O)N)C(=O)O)[N+](=O)[O-])[N+](=O)[O-]
53477563	The molecule is a polyprenyl phospho oligosaccharide consisting of a trisaccharide made up from one diphospho-ditrans,polycis-undecaprenyl and two alpha-D-mannose residues linked sequentially (1->3) and (1->4). It is a conjugate acid of an alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol(2-).	CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)(O)OP(=O)(O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C
5317750	The molecule is a methoxyisoflavone that is isoflavone substituted at positions 7 and 4' by hydroxy and methoxy groups respectively. It has a role as a metabolite, a bone density conservation agent and an antineoplastic agent. It is a hydroxyisoflavone and a member of 7-methoxyisoflavones. It derives from a daidzein.	COC1=C(C=C2C(=C1)C(=O)C(=CO2)C3=CC=C(C=C3)O)O
447568	The molecule is a D-mannose 6-phosphate with an alpha-configuration at the anomeric position. It derives from a beta-D-mannose. It is a conjugate acid of an alpha-D-mannose 6-phosphate(2-).	C([C@@H]1[C@H]([C@@H]([C@@H](O1)O)O)O)OP(=O)(O)O
92434	The molecule is a methyl ester resulting from the formal condensation of the carboxy group of tolylsulfuron with methanol. A herbicide used for the control of broad-leaved weeds in peanuts, soya beans, and other crops. It has a role as a herbicide and an EC 2.2.1.6 (acetolactate synthase) inhibitor. It is a diamino-1,3,5-triazine, a N-sulfonylurea, a benzoate ester, a methyl ester and an organofluorine compound. It derives from a tolylsulfuron.	CC1=C(C(=CC=C1)C(=O)OC)S(=O)(=O)NC(=O)NC2=NC(=NC(=N2)OCC(F)(F)F)N(C)C
71464681	The molecule is a tetrapeptide composed of L-glutamine, L-tryptophan, L-phenylalanine and L-tyrosine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-glutamine, a L-tryptophan, a L-phenylalanine and a L-tyrosine.	C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)O)NC(=O)[C@H](CCC(=O)N)N
24802447	The molecule is a 1,3-diglyceride with palmitoyl and oleoyl as the two acyl groups. It derives from an oleic acid and a hexadecanoic acid.	CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\\CCCCCCCC)O
86289484	The molecule is a naphthoate that is the conjugate base of 1-methylnaphthoic acid, obtained by deprotonation of the carboxy group. It derives from a 1-naphthoate. It is a conjugate base of a 1-methylnaphthoic acid.	CC1=C2C=CC=C(C2=CC=C1)C(=O)[O-]
6276	The molecule is a primary alcohol that is pentane in which a hydrogen of one of the methyl groups is substituted by a hydroxy group. It has a role as a protic solvent and a plant metabolite. It is a primary alcohol and a pentanol.	CCCCCO
5243870	The molecule is an ammonium ion resulting from the protonation of the nitrogen of ketotifen. It is a conjugate acid of a ketotifen.	C[NH+]1CCC(=C2C3=C(C(=O)CC4=CC=CC=C42)SC=C3)CC1
73064	The molecule is a glutamic acid derivative that is glutamic acid substituted at position 4 by an amino group. It has a role as a metabolite. It is a glutamic acid derivative and a non-proteinogenic alpha-amino acid. It is a conjugate acid of an isoglutamate(1-).	C(C(CC(=O)O)N)C(=O)O
5464032	The molecule is an alkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a N-(sulfooxy)pentanimidoyl group at the anomeric sulfur and in which the hydrogen at position 4 on the pentanimidoyl chain is replaced by a phenyl group. It has a role as an Arabidopsis thaliana metabolite. It derives from a butylglucosinolic acid.	C1=CC=C(C=C1)CC/C(=N/OS(=O)(=O)O)/S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
440064	The molecule is a non-proteinogenic L-alpha-amino acid that is L-aspartic acid substituted at position 3 by a methyl group (the threo-stereoisomer). It has a role as a metabolite. It derives from a L-aspartic acid. It is a conjugate acid of a threo-3-methyl-L-aspartate(1-).	C[C@@H]([C@@H](C(=O)O)N)C(=O)O
10257566	The molecule is a steroid glucosiduronic acid that is calcidiol having a single beta-D-glucuronic acid residue attached at position 3. It has a role as a human xenobiotic metabolite. It is a beta-D-glucosiduronic acid and a steroid glucosiduronic acid. It derives from a calcidiol. It is a conjugate acid of a calcidiol 3-O-(beta-D-glucuronate).	C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C/3\\C[C@H](CCC3=C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)C
11825433	The molecule is a 1-alkyl-sn-glycero-3-phosphate in which the alkyl group is specified as hexadecyl. It is a tautomer of a 1-hexadecyl-sn-glycero-3-phosphate zwitterion.	CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)O)O
24178773	The molecule is a scalarane sesterterpenoid isolated from the sponge, Hyattella species. It has a role as a metabolite. It is a scalarane sesterterpenoid, a gamma-lactone, an acetate ester and an ether.	CC(=O)O[C@@H]1C[C@@H]2[C@]3(CCCC([C@@H]3CC[C@]2([C@H]4[C@]1([C@H]5[C@@H](OC(=O)C5=CC4)OC)C)C)(C)C)C
25058109	The molecule is an apo carotenoid triterpenoid that is tetracosane which is substituted by hydroxy groups at positions 2 and 22, and by double bonds at the 2-3 and 22-23 positions, and in which all of the methylene groups are trans-linked. It is an apo carotenoid triterpenoid, a diol and a tertiary alcohol.	C/C(=C\\CC/C=C(/CC/C=C(/CCC=C(CO)CO)\\C)\\C)/CC/C=C(/CCC=C(CO)CO)\\C
50908214	The molecule is a tetracyclic triterpenoid isolated from the stems of Aglaia abbreviata. It has a role as a plant metabolite. It is a cyclic terpene ketone, a tetracyclic triterpenoid and a gamma-lactone.	C[C@@]12CC[C@@H]([C@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)[C@@]5(C=CC(=O)O5)C
5282452	The molecule is a statin (synthetic) that is 3,4-dihydro-2H-pyran-2-acetic acid which is substituted at positions 2, 3, 4, and 6 by cyclopropyl, 2-fluorophenyl, hydroxy, and methyl groups, respectively (the 2S,3R stereoisomer). It has a role as an antioxidant and a vasodilator agent. It is a statin (synthetic), a member of monofluorobenzenes, a member of cyclopropanes and a 3-hydroxy carboxylic acid. It derives from a metabolite.	C1CC1C2=NC3=CC=CC=C3C(=C2/C=C/[C@H](C[C@H](CC(=O)O)O)O)C4=CC=C(C=C4)F
126843487	The molecule is a steroidal acyl-CoA having 7alpha,12alpha-dihydroxy-3-oxochol-24-oyl as the steroidal component. It has a role as a human metabolite. It derives from a coenzyme A and a 7alpha,12alpha-dihydroxy-3-oxochol-24-oic acid. It is a conjugate acid of a 7alpha,12alpha-dihydroxy-3-oxochol-24-oyl-CoA(4-).	C[C@H](CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)[C@H]4CC[C@@H]5[C@@]4([C@H](C[C@H]6[C@H]5[C@@H](C[C@H]7[C@@]6(CCC(=O)C7)C)O)O)C
45266877	The molecule is a butan-4-olide having a (4-methylphenylsulfonyloxy)methyl group at the 3-position and two methyl substituents at the 5-position. It is a butan-4-olide and a benzenesulfonate ester.	CC1=CC=C(C=C1)S(=O)(=O)OCC2CC(OC2=O)(C)C
449688	The molecule is a quaternary ammonium compound that is choline in which the hydrogen attached to the nitrogen is replaced by a (11)C label. An intravenous radioactive diagnostic agent used as a tracer during positron emission tomography scans to help detect sites of recurrent prostate cancer. It has a role as a radioactive tracer, a radioactive imaging agent and a diagnostic agent. It is a quaternary ammonium compound, a choline and an (11)C-modified compound.	C[N+](C)([11CH3])CCO
5328	The molecule is a sulfonamide consisting of 4-aminobenzenesulfonic acid and 4-methyl-1,3,4-thiadiazol-2-amine joined by a sulfamide linkage. It has a role as an antiinfective agent, an environmental contaminant, a xenobiotic, an EC 2.5.1.15 (dihydropteroate synthase) inhibitor and a drug allergen. It is a member of thiadiazoles, a sulfonamide and a sulfonamide antibiotic. It derives from a sulfanilamide.	CC1=NN=C(S1)NS(=O)(=O)C2=CC=C(C=C2)N
91855781	The molecule is an amino trisaccharide consisting of two beta-D-galactopyranose residues and a 2-acetamido-2-deoxy-beta-D-galactopyranose residue joined in sequence by (1->3) and (1->2) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from a beta-D-Galp-(1->2)-beta-D-GalpNAc.	CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@H](O[C@@H]([C@@H]2O)O)CO)O)CO)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O
40488288	The molecule is a prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin B2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a prostaglandin B2.	CCCCC[C@@H](/C=C/C1=C(C(=O)CC1)C/C=C\\CCCC(=O)[O-])O
244285	The molecule is a member of the class of phenols that is resorcinol in which one of the phenolic hydroxy groups has been converted into its propionate ester. It has a role as an antineoplastic agent. It is a member of phenols and a member of phenyl propionates. It derives from a resorcinol.	CCC(=O)OC1=CC=CC(=C1)O
50909829	The molecule is betaine arising from proton transfer from the 5-hydroxy group to the carboxy group of cyanidin 3-O-(2-O-beta-D-glucuronosyl)-beta-D-glucoside. It is a conjugate base of a cyanidin 3-O-(2-O-beta-D-glucuronosyl)-beta-D-glucoside.	C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O)O)O)O)O
5283960	The molecule is a 3-oxo-5beta-cholanic acid having a hydroxy substituent at the 7beta-position and an oxo group at the 3-position. It is a 3-oxo-5beta-cholanic acid and a 7beta-hydroxy steroid. It is a conjugate acid of a 7beta-hydroxy-3,12-dioxo-5beta-cholan-24-oate.	C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(C(=O)C[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CCC(=O)C4)C)O)C
104794	The molecule is a member of the class of maleimides that is maleimide in which one of the hydrogens of the amide group has been replaced by a 1-methoxy-1,4,5,6,7,8-hexahydronaphthalen-2-yl group, while the other has been replaced by a 5-aminopentyl group, the amino group of which has itself been substituted by a 1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl group that is connected to the amino group by an aza bond. It is an azamacrocycle, a member of maleimides, a secondary amino compound, a member of octahydronaphthalenes and an aromatic ether.	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2NCCCCCCN4C(=O)C=CC4=O)CCC5=C3C=CC(=C5)OC
228491	The molecule is a 3beta-hydroxy steroid that is 5beta-pregnane substituted by a beta-hydroxy group at position 3 and an oxo group at position 20. It has a role as a human metabolite and a mouse metabolite. It is a 3beta-hydroxy steroid, a 20-oxo steroid and a 5beta-hydroxy-Delta(5)-steroid. It derives from a hydride of a 5beta-pregnane.	CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@@H](C4)O)C)C
30231	The molecule is a neohesperidoside that consists of 4'-O-methylrobinetinidol attached to a neohesperidose moiety at position 3 via a glycosidic linkage. Isolated from the fruits of Schizolaena hystrix, it exhibits inhibitory activity against aldose reductase. It has a role as a metabolite and an EC 1.1.1.21 (aldehyde reductase) inhibitor. It is a member of 3'-hydroxyflavanones, a disaccharide derivative, a neohesperidoside, a member of 4'-methoxyflavanones and a member of 3'-methoxyflavanones. It derives from a robinetinidol.	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C(C(=C3)O)C(=O)CCC4=CC(=C(C=C4)OC)O)O)CO)O)O)O)O)O
50901029	The molecule is a resin glycoside that is the tetrasaccharide derivative of jalapinolic acid. It has been isolated from Ipomoea batatas. It has a role as a metabolite. It is a cinnamate ester, a macrocyclic lactone, a resin glycoside, a tetrasaccharide derivative, a dodecanoate ester and a decanoate ester. It derives from a trans-cinnamic acid and a jalapinolic acid.	CCCCCCCCCCCC(=O)O[C@H]1[C@@H](O[C@H]([C@@H]([C@@H]1O)OC(=O)/C=C/C2=CC=CC=C2)O[C@H]3[C@@H](O[C@H]([C@@H]([C@@H]3O)OC(=O)CCCCCCCCCCC)O[C@H]4[C@@H](O[C@@H]5[C@@H]([C@@H]4O)OC(=O)CCCCCCCCC[C@@H](O[C@H]6[C@H](O5)[C@H]([C@H]([C@H](O6)C)O)O)CCCCC)C)C)C
118796909	The molecule is an organic cation obtained by protonation at position 2 in the oxazole ring of indolmycin. It is a conjugate acid of an indolmycin.	C[C@@H]([C@H]1C(=O)NC(=[NH2+])O1)C2=CNC3=CC=CC=C32
16114919	The molecule is a member of the class of xanthones that is 1,2,3,4,4a,9a-hexahydro-9H-xanthen-9-one substituted by hydroxy groups at positions 1, 4 and 7, methyl groups at positions 3 and 4a and a methoxy group at position 6 (the 1S,3S,4S,4aS,9aS stereoisomer). Isolated from the marine algicolous fungus Monodictys putredinis, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is an aromatic ether, a member of phenols and a secondary alcohol.	C[C@H]1C[C@@H]([C@@H]2C(=O)C3=C(C=CC=C3O[C@@]2([C@H]1O)C)O)O
43708	The molecule is a pyrimidinecarboxylic acid that is cefotiam in which the 3-carboxy group of the cefotiam skeleton is esterified with 4-dimethylaminobutylamine and in which the 2-amino group of the cefotiam skeleton is substituted with a 1-[2-(2-amino-1,3,4-thiadiazol-2-yl)ethyl]-1,3-thiazol-4-yl group. The active metabolite of cefmetazole, it is used as an antibiotic, generally as the corresponding pivaloyloxymethyl ester prodrug. It has a role as an antibacterial drug, an antimicrobial agent and a drug metabolite. It is a member of cefotiams, a member of thiadiazoles and a pyrimidinecarboxylic acid. It derives from a cefotiam.	CN(C)CCN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)CC4=CSC(=N4)N)SC2)C(=O)O
70697744	The molecule is an epoxide obtained by formal epoxidation across the 2,3-double bond of (4R)-7-isopropyl-4-methyloxabicyclo[3.2.1]oct-6-ene. It has a role as a plant metabolite. It is a limonene monoterpenoid, an epoxide and a cyclic acetal.	CC1=C[C@@H]2[C@H](C[C@H]1OO2)[C@@H](C)CCC=C(C)C
126456484	The molecule is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of 11-oxo-ETE-CoA; major species at pH 7.3. It is a long-chain fatty acyl-CoA(4-) and a polyunsaturated fatty acyl-CoA(4-). It is a conjugate base of an 11-oxo-ETE-CoA.	CCCCC/C=C\\C=C\\C(=O)C/C=C\\C/C=C\\CCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O
18343309	The molecule is conjugate base of 2-(methylthio)acetyl-CoM arising from deprotonation of the sulfonate function. It is a conjugate base of a 2-(methylthio)acetyl-CoM.	CSCCS(=O)(=O)[O-]
136163229	The molecule is an organic cation obtained by protonation of the nitrogen at position 9 of the purine moiety of tenofovir alafenamide. It is a conjugate acid of a tenofovir alafenamide.	C[C@H](C[N+]1=CNC2=C(N=CN=C21)N)OC[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)OC3=CC=CC=C3
70678811	The molecule is a cationic sphingoid obtained by protonation of the amino group of 1-deoxymethylsphinganine; major species at pH 7.3. It is a conjugate acid of a 1-deoxymethylsphinganine.	CCCCCCCCCCCCCCC[C@H](C[NH3+])O
54177449	The molecule is a dipeptide obtained by formal condensation of the carboxy group of N-acetyl-L-methionine with the amino group of L-alanine. It is an acetamide and a dipeptide.	C[C@@H](C(=O)O)NC(=O)[C@H](CCSC)NC(=O)C
57404333	The molecule is a tetracyclic triterpenoid (dammarane type) isolated from the stems of Aglaia abbreviata. It has a role as a plant metabolite. It is a tetracyclic triterpenoid, a diol and a cyclic terpene ketone.	C[C@@]12CC[C@@H]([C@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C(=C)CCC(C(C)(C)O)O
12444628	The molecule is a member of the class of catechols that is benzene-1,2-diol substituted by a 7-ziphyl group. Isolated from Pisonia aculeata, it exhibits antitubercular activity. It has a role as an antitubercular agent and a plant metabolite. It is a member of catechols and an olefinic compound.	CCC/C=C\\C/C=C\\CCCCCCCC1=C(C(=CC=C1)O)O
6347578	The molecule is a dipeptide composed of L-proline and L-alanine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-proline and a L-alanine. It is a tautomer of a Pro-Ala zwitterion.	C[C@@H](C(=O)O)NC(=O)[C@@H]1CCCN1
25244039	The molecule is a dicarboxylic acid anion obtained by deprotonation of both carboxy groups of gibberellin A14. It is a gibberellin carboxylic acid anion and a dicarboxylic acid dianion. It is a conjugate base of a gibberellin A14.	C[C@@]12CC[C@@H]([C@@]([C@H]1[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)C(=O)[O-])(C)C(=O)[O-])O
71627264	The molecule is an anthocyanin cation consisting of pelargonidin having a beta-D-glucosyl residue attached at the 3-hydroxy position. It has a role as a plant metabolite. It is an anthocyanin cation and a beta-D-glucoside. It derives from a pelargonidin. It is a conjugate acid of a pelargonidin 3-O-beta-D-glucoside betaine.	C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC4=C(C=C(C=C4[O+]=C3C5=CC=C(C=C5)O)O)O)CO)O)O)O)O)O
52926014	The molecule is a 1,2-diacyl-sn-glycero-3-phospho-L-serine in which the acyl groups at positions 1 and 2 are palmitoyl and stearoyl respectively. It derives from a hexadecanoic acid and an octadecanoic acid.	CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](C(=O)O)N
5358363	The molecule is a fatty acid ethyl ester obtained by the formal condensation of 2-nonenoic acid with ethanol. It has a role as a metabolite.	CCCC/C=C/C(=O)OCC
24597	The molecule is a chromium coordination entity consisting of a chromium bound (oxidation state +6) to four oxygen atoms and to two potassium atoms. It has a role as a Lewis acid and a sensitiser. It is a chromium coordination entity and a potassium salt. It contains a chromium(6).	[O-][Cr](=O)(=O)[O-].[K+].[K+]
71464513	The molecule is an amino acid zwitterion resulting from the transfer of a proton from the carboxy to the amino group of O-ureido-L-serine. It is a tautomer of an O-ureido-L-serine.	C([C@@H](C(=O)[O-])[NH3+])ONC(=O)N
86290125	The molecule is a UDP-N-acetylmuramoyl-L-alanyl-D-glutamic acid in which the muramoyl fragment has alpha-configuration at its anomeric centre. It is a conjugate acid of a N(6)-(UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl)-D-lysine(3-).	C[C@@H](C(=O)N[C@H](CCC(=O)NCCCC[C@H](C(=O)O)N)C(=O)O)NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C
11954140	The molecule is a C21-steroid that is pregnane which contains a double bond between positions 5 and 6 and is substituted by oxo groups at positions 3 and 20. It is a C21-steroid, a 3-oxo-Delta(5) steroid and a 20-oxo steroid. It derives from a hydride of a pregnane.	CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)C[C@]34C)C
5280693	The molecule is a polyprenyl phospho oligosaccharide where undecaprenyl phosphate and beta-D-galactopyranosyl-(1->4)-alpha-D-galactopyranose comprise the polyprenyl and oligosaccharide components respectively.	CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COP(=O)(O)OP(=O)(O)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C
72193813	The molecule is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (R)-3-hydroxyicosanoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-) and a 3-hydroxyicosanoyl-CoA(4-). It is a conjugate base of a (R)-3-hydroxyicosanoyl-CoA.	CCCCCCCCCCCCCCCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)O
86583354	The molecule is a lipid A derivative that consists of a linear tetrasaccharide phosphate consisting of an N-acetyl-alpha-D-glucosamine residue, two L-glycero-alpha-D-manno-heptose residues and a 3-deoxy-D-manno-oct-2-ulosonic acid (2-keto-3-deoxy-D-mannooctanoic acid, Kdo) in a (1->2), (1->3), (1->5) sequence, with the Kdo residue at the reducing end connected via an alpha(2->6) linkage to a de-O-acylated lipid A. Corresponds to the de-O-acylated lipid A conjugate of the icsA mutant of the core oligosaccharide of Neisseria meningitidis. It is a member of lipid As and a dodecanoate ester.	CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)(O)OP(=O)(O)O)CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)[C@H](CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)[C@H](CO)O)O)OP(=O)(O)OCCN)O)O)O)C(=O)O)OC[C@@H]5[C@H]([C@@H]([C@H]([C@H](O5)OP(=O)(O)OP(=O)(O)OCCN)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC
53477615	The molecule is a glycopeptide that consists of phenylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence with an isostere-modified Ile-AlaPsi(CH2CH2)Gly dipeptoid unit attached to the amino terminus.	CC[C@H](C)[C@@H](C(=O)N[C@@H](C)C(=O)NCCC[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC[C@H](CN)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)NCC(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)O)N
9281	The molecule is an organic chloride salt having 3,3'-[[1,1'-biphenyl]-4,4'-diylbis(diazolium-2-yl)]di(4-nitrophenol) as the counterion. It has a role as a dye. It contains a 3,3'-[[1,1'-biphenyl]-4,4'-diylbis(diazolium-2-yl)]di(4-nitrophenol).	COC1=C(C=CC(=C1)C2=CC(=C(C=C2)[N+]3=NC(=NN3C4=CC=C(C=C4)[N+](=O)[O-])C5=CC=CC=C5)OC)[N+]6=NC(=NN6C7=CC=C(C=C7)[N+](=O)[O-])C8=CC=CC=C8.[Cl-].[Cl-]
5283137	The molecule is a thromboxanes B that is thromboxane A2 in which the hydroxy group at position 19 has been oxidised to the corresponding carboxylic acid. It has a role as a human metabolite. It is a thromboxanes B, a monocarboxylic acid and an oxylipin. It is a conjugate acid of a thromboxane B2(1-).	CCCCC[C@@H](/C=C/[C@@H]1[C@H]([C@H](CC(O1)O)O)C/C=C\\CCCC(=O)O)O
131841573	The molecule is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of 6,7-dichloro-L-tryptophan; major species at pH 7.3. It is a tautomer of a 6,7-dichloro-L-tryptophan.	C1=CC(=C(C2=C1C(=CN2)C[C@@H](C(=O)[O-])[NH3+])Cl)Cl
129011085	The molecule is a steroid glucosiduronic acid that is 5alpha-dihydrotestosterone having a beta-D-glucuronosyl-(1->2)-beta-D-glucuronide residue attached at position 17. It has a role as a human urinary metabolite. It is a steroid glucosiduronic acid, a beta-D-glucosiduronic acid and a dicarboxylic acid. It derives from a 17beta-hydroxy-5alpha-androstan-3-one. It is a conjugate acid of a 5alpha-dihydrotestosterone 17-O-[beta-D-glucuronosyl-(1->2)-glucuronide](2-).	C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O)C
87	The molecule is a 3-hydroxy monocarboxylic acid that is isobutyric acid in which one of the hydrogens at position 3 is replaced by a hydroxy group. It has a role as a human metabolite. It derives from a propionic acid. It is a conjugate acid of a 3-hydroxyisobutyrate.	CC(CO)C(=O)O
92139	The molecule is a monoterpene that is cyclohex-2-ene substituted by a 2-methylpent-2-en-1-yl and a methyl group at positions 4 and 1 respectively. It has a role as a plant metabolite.	CC1=CC=C(C=C1)C(C)CCC=C(C)C
10237010	The molecule is a tripeptide composed of L-glutamic acid and two L-cysteine units joined by peptide linkages. It has a role as a metabolite. It derives from a L-glutamic acid and a L-cysteine.	C(CC(=O)O)[C@@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)O)N
644065	The molecule is a hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxybutanoic acid. It has a role as a mouse metabolite. It derives from a 3-hydroxybutyric acid. It is a conjugate acid of a 3-hydroxybutanoyl-CoA(4-).	CC(CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O
56927861	The molecule is a tetrahydronicotinamide adenine dinucleotide obtained by formal stero- and regioselective hydration across the 5,6-double bond in the nicotinyl ring of NADH, with the hydroxy group located at position 6, having (R)-configuration. It is a tetrahydronicotinamide adenine dinucleotide and a hemiaminal. It derives from a NADH. It is a conjugate acid of a (R)-NADHX(2-).	C1CC(=CN([C@@H]1O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)N
3334	The molecule is a carbamate ester that is methyl 1H-benzimidazol-2-ylcarbamate substituted by a phenylsulfanyl group at position 5. A broad-spectrum anthelmintic, it is used to treat parasitic worm infestations in cattle, sheep and swine. It has a role as an anthelminthic drug, a tubulin modulator and a microtubule-destabilising agent. It is a carbamate ester, an aryl sulfide and a member of benzimidazoles.	COC(=O)NC1=NC2=C(N1)C=C(C=C2)SC3=CC=CC=C3
70679193	The molecule is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 20 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine.	CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCC(C)C)O
5288907	The molecule is a mucopolysaccharide composed of repeating beta-D-glucopyranuronosyl-(1->3)-beta-D-N-acetylglucosaminyl units. It has a role as a human metabolite and a mouse metabolite. It is a conjugate acid of a hyaluronate.	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
129320392	The molecule is an ammonium ion resulting from the protonation of the amino group of (2E,6E,8E,10E)-5-hydroxy-1,12-dodecatetraen-1-amine. The major species at pH 7.3. It is a conjugate acid of a (2E,6E,8E,10E)-5-hydroxy-1,12-dodecatetraen-1-amine.	C/C=C/C=C/C=C/[C@H](C/C=C/C[NH3+])O
8813	The molecule is a guanidinium salt obtained by combining propamidine with two molar equivalents of isethionic acid. Used for the treatment of minor eye or eyelid infections, such as conjunctivitis and blepharitis. It has a role as an antimicrobial agent and an antiseptic drug. It is a guanidinium salt and an organosulfonate salt. It contains a propamidine(2+).	C1=CC(=CC=C1C(=N)N)OCCCCCOC2=CC=C(C=C2)C(=N)N.C(CS(=O)(=O)O)O.C(CS(=O)(=O)O)O
13586798	The molecule is a pyridine alkaloid that is 2,2'-bipyridine-6-carbonitrile substituted by a methoxy group at position 4. Isolated from the marine-derived actinomycete Actinoalloteichus cyanogriseus, it exhibits antineoplastic activity. It has a role as an antineoplastic agent, a bacterial metabolite and a marine metabolite. It is a member of bipyridines, a pyridine alkaloid, an aromatic ether and a nitrile. It derives from a hydride of a 2,2'-bipyridine.	COC1=CC(=NC(=C1)C2=CC=CC=N2)C#N
16061104	The molecule is a member of the class of oxanes that is oxane which is substituted by a (2E,4Z,7Z,10Z)-2-oxo-10-phenylundeca-2,4,7,10-tetraen-7-yl group at position 2 and by a (5Z)-pent-5-en-1-yl group at position 5. It is a potent inhibitor of gamma-secretase-dependent BACE2 cleavage. It has a role as a gamma-secretase inhibitor. It is a member of oxanes, an enone, an enoate ester, a polyunsaturated fatty acid and a secondary alcohol.	CCCCC/C=C/C=C\\1/C=CC(=O)[C@@H]1C/C=C\\CCCC(=O)O
3008318	The molecule is a fatty amide resulting from the formal condensation of palmitic acid with the primary amino group of (S)-2-amino-3-(morpholin-4-yl)-1-phenylpropan-1-ol. It is a fatty amide, a secondary alcohol, a tertiary amino compound, a member of morpholines and a member of benzyl alcohols.	CCCCCCCCCCCCCCCC(=O)N[C@H](CN1CCOCC1)[C@@H](C2=CC=CC=C2)O
12118082	The molecule is an azaphilone found in Chaetomium globosum. It has a role as a Chaetomium metabolite. It is an azaphilone, a gamma-lactone, an enone, an organic heterotricyclic compound and a cyclic terpene ketone.	CCCCCC(=O)[C@@H]1[C@H]2CC3=C(COC(=C3)/C=C/C)C(=O)[C@@]2(OC1=O)C
9884262	The molecule is a naphthochromene that is 1H-naphtho[2,3-h]chromene-4,7,12-trione substituted by hydroxy groups at positions 5, 9 and 11 and a methyl group at position 2. It is a secondary metabolite isolated from the fungus Penicillium citrinum and exhibits antitumour and antimitotic activity. It has a role as an antineoplastic agent, an antimitotic, an EC 5.99.1.2 (DNA topoisomerase) inhibitor and a Penicillium metabolite. It is a member of phenols, a naphthochromene and a member of p-quinones.	CC1=CC(=O)C2=C(C=C3C(=C2O1)C(=O)C4=C(C3=O)C=C(C=C4O)O)O
91847513	The molecule is a glycosylgalactose consisting of beta-D-glucopyranose and D-galactopyranose residues joined in sequence by a (1->2) glycosidic bond. It derives from a beta-D-glucose and a beta-D-galactose.	C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](OC2O)CO)O)O)O)O)O)O
45480615	The molecule is a branched amino pentasaccharide comprising an acetylated mannosamine residue, an alpha-D-mannose residue and three alpha-L-rhamnose residues, one of which is at the reducing end.	C[C@@H]1[C@@H](C[C@H]([C@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]([C@H]2O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O)O)O[C@H]5[C@@H](O[C@H]([C@@H]([C@@H]5O)O)O)C)CO)O)O)O
72144	The molecule is a tricyclic diterpenoid that is 3a,4-dimethyl-3,3a,4,5,6,7,8,8a-octahydronaphthalene substituted by a hydroxy group at position 2. It is a tricyclic diterpenoid, a member of naphthalenes and a member of phenols. It derives from a hydride of a drimane.	CC1=CC(=C(C=C1C)O)[C@@H]2C[C@H]3CC[C@@]2(C3(C)C)C
66679550	The molecule is a glycoside formed between the branched tetrasaccharide alpha-L-Fuc-(1->2)-[alpha-D-Gal-(1->3)]-beta-D-Gal-(1->4)-beta-D-Glc and the alkenyl alcohol oct-7-en-1-ol. It contains an alpha-L-Fucp-(1->2)-[alpha-D-Galp-(1->3)]-beta-D-Galp-(1->4)-beta-D-Glcp-yl group. It derives from an oct-7-en-1-ol.	C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)OCCCCCCC=C)CO)CO)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O)O
16212738	The molecule is a member of the class of indolium salts that is the hydrochloride salt of diIC18(7). It has a role as a fluorochrome. It is a hydrochloride and an organic perchlorate salt. It contains a diIC18(7)(1+). It derives from a C7-indocyanine.	CCCCCCCCCCCCCCCCCCN\\1C2=CC=CC=C2C(/C1=C\\C=C\\C=C\\C3=[N+](C4=CC=CC=C4C3(C)C)CCCCCCCCCCCCCCCCCC)(C)C.[O-]Cl(=O)(=O)=O
41368	The molecule is a member of the class of triazoles that is 2-hydroxy-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-1-one in which the hydroxyl hydrogen is replaced by a 4-chlorophenyl group. It is a member of triazoles, a member of monochlorobenzenes, an aromatic ether, a primary alcohol and a secondary alcohol.	CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)Cl)O
440638	The molecule is a dipeptide composed of beta-alanine and L-lysine joined by a peptide linkage. It has a role as a metabolite. It derives from a beta-alanine and a L-lysine.	C(CCN)C[C@@H](C(=O)O)NC(=O)CCN
2952	The molecule is a member of the class of pyrimidinones that is 1,2-dihydropyrimidine-3,5(4H,6H)-dione in which the hydrogen attached to the nitrogen at position 2 is substituted by a 2-nitro-4-phenyl-1,3-benzodioxol-5-yl group. It is used as a muscle relaxant. It has a role as a ryanodine receptor modulator and a muscle relaxant. It is a C-nitro compound, a pyrimidone and a member of benzodioxoles. It is a conjugate acid of a dantrolene(1-).	C1C(=O)NC(=O)N1N=CC2=CC=C(O2)C3=CC=C(C=C3)[N+](=O)[O-]
91855999	The molecule is an amino trisaccharide that is 2-acetamido-2-deoxy-beta-D-glucopyranose in which the hydroxy groups at positions 4 and 6 have been glycosylated by alpha-L-fucopyranosyl and 2-acetamido-2-deoxy-D-galactopyranosyl groups, respectively. It is an amino trisaccharide, a member of acetamides and a glucosamine oligosaccharide.	C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O)CO)OC[C@@H]3[C@@H]([C@@H]([C@H](C(O3)O)NC(=O)C)O)O)NC(=O)C)O)O)O
246983	The molecule is a tetracyclic triterpenoid that is (24Z)-24-ethylidenelanost-8-ene substituted by a hydroxy group at the 3beta position. It has a role as a fungal metabolite. It is a 14alpha-methyl steroid, a tetracyclic triterpenoid and a 3beta-sterol. It derives from a lanosterol.	C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C
25791064	The molecule is a beta-D-glucoside that is trans-coniferyl aldehyde in which the phenolic hydrogen has been replaced by a beta-D-glucosyl residue. It has a role as a plant metabolite. It is a beta-D-glucoside, an enal, a monosaccharide derivative and a dimethoxybenzene. It derives from a trans-coniferyl aldehyde.	COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)/C=C/C=O
440717	The molecule is a carboxyalkanesulfonic acid that is pyruvic acid in which one of the methyl hydrogens is substituted by a sulfo group. It is a carboxyalkanesulfonic acid and a 2-oxo monocarboxylic acid. It derives from a pyruvic acid. It is a conjugate acid of a 3-sulfo-2-oxopentanoate.	C(C(=O)C(=O)O)S(=O)(=O)O
70679053	The molecule is a cationic sphingoid that is the conjugate acid of myristasphinganine, obtained by protonation of the primary amino function; major species at pH 7.3. It is a conjugate acid of a myristasphinganine.	CCCCCCCCCCC[C@H]([C@H](CO)[NH3+])O
102318041	The molecule is an alpha-D-glucoside that is (27R)-1,27-dihydroxyoctacosan-3-one on which the hydroxyl hydrogen at position 1 has been replaced by an alpha-D-glucosyl residue. It has a role as a marine metabolite. It is a ketone, an alpha-D-glucoside and a monosaccharide derivative.	C[C@H](CCCCCCCCCCCCCCCCCCCCCCCC(=O)CCO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O
45266800	The molecule is a poly-L-lysine (n > 40) in which 30-50% of the epsilon-amino groups are substituted with benzylpenicilloyl groups. It is a random copolymer, a thiazolidinemonocarboxylic acid, a polypeptide and an amino acid amide. It derives from a poly(L-lysine) macromolecule and a benzylpenicillin.	CC1([C@@H](N[C@H](S1)C(C(=O)NCCCC[C@H](C(=O)O)N)NC(=O)CC2=CC=CC=C2)C(=O)O)C.C(CCN)C[C@H](C(=O)O)N
70678750	The molecule is a ring assembly that is a dimer obtained by coupling of two units of 4,6,11,14-tetrahydroxy-12,15-dioxo-4,12,15,17-tetrahydrochromeno[4,5-b]chromen-18-one. It is isolated from Streptomyces sp.KY002 and exhibits cytotoxicity against human lung cancer and MCF-7 human breast cancer cells. It has a role as an antimicrobial agent and an antineoplastic agent. It is a member of phenols, a lactone, a ring assembly, a member of p-quinones and a C-glycosyl compound. It derives from a tetrangomycin.	C[C@H]1C2=C([C@H]3[C@@H](O1)CC(=O)O3)C(=O)C4=C(C2=O)C=C(C=C4O)C5=CC6=C(C(=C5)O)C(=O)C7=C(C6=O)[C@@](O[C@@H]8[C@H]7OC(=O)C8)(C)O
5320053	The molecule is a member of the class of 7-hydroxyisoflavones in which isoflavone is substituted by hydroxy groups at the 7 and 3' positions and a prenyl group at position 5'. Isolated from Erythrina latissima, it exhibits antimicrobial and radical scavenging activities. It has a role as a metabolite, an antimicrobial agent and a radical scavenger.	CC(=CCC1=C(C=CC(=C1)C2=COC3=C(C2=O)C=CC(=C3)O)O)C
441187	The molecule is the 4-phospho derivative of D-glucose. It is an intermediate in the synthesis of lipopolysaccharides. It derives from a D-glucose. It is a conjugate acid of an aldehydo-D-glucose 4-phosphate(2-).	C([C@H]([C@@H]([C@H](C=O)O)O)O)OP(=O)(O)O
52924479	The molecule is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl groups at positions 1 and 2 are specified as octadecanoyl and (6Z,9Z,12Z)-octadecatrienoyl respectively. It has a role as a mouse metabolite. It derives from a gamma-linolenic acid and an octadecanoic acid.	CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\\C/C=C\\C/C=C\\CC
237	The molecule is an aminoquinoline that is 1-methoxyquinoline which is substituted at positions 4 and 7 by [5-(diethylamino)pentan-2-yl]amino and chloro groups, respectively. It has a role as an antimalarial. It is an aminoquinoline, an organochlorine compound, an aromatic ether, a secondary amino compound and a tertiary amino compound.	CCN(CC)CCCC(C)NC1=C2C=C(C=CC2=NC3=C1C=CC(=C3)Cl)OC
91666336	The molecule is a nucleoside 3',5'-cyclic phosphorothioate having 8-bromoadenine as the nucleobase (the Rp-stereoisomer). It is a nucleoside 3',5'-cyclic phosphorothioate and an organobromine compound. It derives from a 3',5'-cyclic AMP.	C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C(=CC4=C(N=CN=C43)N)Br)O)OP(=S)(O1)O
785	The molecule is a member of the class of benzosemiquinones which results from the removal of one hydrogen atom with its electron from hydroquinone. It has a role as a human metabolite and a mouse metabolite. It is a member of 1,4-benzosemiquinones and a member of benzosemiquinones.	C1=CC(=CC=C1O)O
25195431	The molecule is a cyanine dye and an organic potassium salt. It has a role as a fluorochrome. It contains a NIR-3(2-).	CCN\\1C2=C(C3=C(C=C2)C(=CC(=C3)S(=O)(=O)[O-])S(=O)(=O)[O-])C(/C1=C/C=C/C=C/C=C/C4=[N+](C5=C(C4(C)C)C=C(C=C5)C(=O)O)CCCCS(=O)(=O)[O-])(C)C.[K+].[K+]
6957671	The molecule is an ammonium ion that is the conjugate acid of amodiaquine, arising from protonation of the tertiary amino group; major species at pH 7.3. It is a conjugate acid of an amodiaquine.	CC[NH+](CC)CC1=C(C=CC(=C1)NC2=C3C=CC(=CC3=NC=C2)Cl)O
439774	The molecule is a 4-hydroxy monocarboxylic acid that is shikimic acid in which the amino group and the hydroxy group at position 5 have been replaced by oxo and hydroxy groups respectively. It is a 4-hydroxy monocarboxylic acid, an enone, a 3-hydroxy monocarboxylic acid and a secondary alpha-hydroxy ketone. It derives from a shikimic acid. It is a tautomer of a 3-dehydro-5-hydroxyshikimic acid zwitterion.	C1[C@H]([C@@H](C(=O)C=C1C(=O)O)O)O
68275	The molecule is an organic chloride salt having 3-amino-7-(dimethylamino)phenothiazin-5-ium as the counterion. It has a role as an EC 1.4.3.4 (monoamine oxidase) inhibitor, an acid-base indicator, a fluorochrome, an antidepressant and a histological dye. It contains a 3-amino-7-(dimethylamino)phenothiazin-5-ium.	CNC1=CC2=C(C=C1)N=C3C=CC(=[N+](C)C)C=C3S2.[Cl-]
227613	The molecule is an Aspidosperma alkaloid that is 1,2,3,4-tetrahydroaspidospermidine which is substituted by a methoxy group at position 13, a methyl group at position 2 and an acetyl group at position 20. It has a role as a plant metabolite. It is an Aspidosperma alkaloid, an organic heteropentacyclic compound, a tertiary amino compound, a cyclic ketone and an aromatic ether. It is a conjugate base of a (+)-echitovenine(1+).	CC[C@]12CCCN3[C@H]1[C@@]4(CC3)[C@@H](CC2)N(C5=C4C=CC=C5OC)C(=O)C
90658838	The molecule is a carotenoid ether that is spheroidene substituted by hydroxy groups at positions 2 and 3 and a methoxy group at position 1. It has a role as a bacterial metabolite. It is a carotenoid ether and a diol. It derives from a spheroidene.	CC(=CCC/C(=C/CC/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C(C(C)(C)OC)(O)O)/C)/C)/C)C
13624	The molecule is a member of the class of benzimidazoles that is 1H-benzimidazole carrying an amino substituent at position 4. It has a role as an animal metabolite. It is a member of benzimidazoles and an aromatic amine. It derives from a hydride of a 1H-benzimidazole.	C1=CC=C2C(=C1)NC(=N2)N
2730	The molecule is an organic thiophosphate, an organothiophosphate insecticide and an organochlorine insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and an agrochemical. It derives from a 3,5,6-trichloropyridin-2-ol.	CCOP(=S)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl
16070014	The molecule is a steroid lactone that is bufan-20,22-dienolide having hydroxy substituents at the 3beta-, 5beta- and 14beta-positions, an oxo group at the 12-position and a formyl group at the 19-position. It is a steroid lactone, a 3beta-hydroxy steroid, a 14beta-hydroxy steroid, a 5beta-hydroxy steroid and a steroid aldehyde. It derives from a bufanolide.	C[C@]12CC[C@H]3C([C@]1(CC[C@@H]2C4=COC(=O)C=C4)O)CC[C@]5([C@@]3(CC[C@@H](C5)O)C=O)O
12314983	The molecule is a tetrahydroxyflavan that is (2S)-flavan substituted by hydroxy groups at positions 3, 4', 5 and 7. It has a role as an EC 3.2.1.20 (alpha-glucosidase) inhibitor and a plant metabolite. It is a tetrahydroxyflavan and a catechin. It derives from a hydride of a (2S)-flavan.	C1[C@@H]([C@H](OC2=C1C=CC(=C2)O)C3=CC(=C(C(=C3)O)O)O)O
10434409	The molecule is a naphthoquinone that is 1,4-naphthoquinone bearing a methyl group at position 2 and a 6,10,14,18,22-pentamethyltricosa-5,9,13,17,21-pentaen-2-yl group at position 3. Originally isolated from Aspergillus niger. It has a role as an Aspergillus metabolite and a marine metabolite. It is a naphthoquinone and an epoxide.	CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC12C(=O)C3=CC=CC=C3C(=O)C1(O2)C)/C)/C)/C)C
16854	The molecule is a member of the class of phenylureas that is urea in which a hydrogens attached to one nitrogen is substituted by a 3-chlorophenyl group, and one of the hydrogens attached to the other nitrogen is substituted by a 4-chlorophenyl group. A selective, systemic herbicide used to control annual grasses and broad-leaved weeds in crops such as wheat and barley. It has a role as a herbicide and a synthetic auxin. It is a dichlorobenzene and a member of phenylureas.	C1=CC(=C(C=C1NC(=O)N)Cl)Cl
71581248	The molecule is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-CoA. It is a polyunsaturated fatty acyl-CoA(4-) and a (4Z)-Delta(4)-fatty acyl-CoA(4-). It is a conjugate base of a (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-CoA.	CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O
71296220	The molecule is a 1-acyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) that is the conjugate base of 1-tetradecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol); major species at pH 7.3. It is a conjugate base of a 1-tetradecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol).	CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@H](CO)O)O
130418	The molecule is an alditol 1-phosphate having D-mannitol as the alditol component. It has a role as an Escherichia coli metabolite. It derives from a D-mannitol. It is a conjugate acid of a D-mannitol 1-phosphate(2-).	C([C@H]([C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)O)O
9543115	The molecule is a branched-chain amino-acid anion that is the conjugate base of 4-(methylamino)butyric acid, arising from deprotonation of the carboxy group. It is a conjugate base of a 4-(methylamino)butyric acid.	CNCCCC(=O)[O-]
9548817	The molecule is a ferriheme in which the iron has oxidation state +3. It has a role as a cofactor. It is a conjugate acid of a ferriheme c(2-).	CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C=C)C)C=C)C)C(=C3CCC(=O)O)C)CCC(=O)O.[Fe+3]
118797910	The molecule is a glucosinolic acid that is 1-thio-beta-D-glucopyranose in which the anomeric sulfanyl hydrogen has been replaced by a 3-(methanesulfinyl)but-2-en-1-yl group. It is a glucosinolic acid and a sulfoxide. It is a conjugate acid of a 3-(methanesulfinyl)but-2-en-1-ylglucosinolate.	CS(=O)C=CCC/C(=N/S(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
70679211	The molecule is the methyl ester of 5-hydroxypyrrolidine-2-carboxylic acid. It has a role as a metabolite. It is a member of pyrrolidines, a secondary alcohol, a methyl ester, an alpha-amino acid ester and a secondary amino compound.	COC(=O)C1CCC(CN1)O
12803277	The molecule is the (S)-enantiomer of the racemic drug proglumide. It is a N(2)-benzoyl-N,N-dipropyl-beta-alanine and a D-glutamic acid derivative. It is an enantiomer of a (R)-proglumide.	CCCN(CCC)C(=O)[C@H](CCC(=O)O)NC(=O)C1=CC=CC=C1
10816628	The molecule is a tricyclic sesquiterpenoid that is globostellatic acid A in which the hydroxy group at position 2 of the tricyclic skeleton has been converted to the corresponding acetate ester. It has a role as a marine metabolite. It is an acetate ester, a carbobicyclic compound, a tricyclic sesquiterpenoid and an enone. It derives from a globostellatic acid A. It is a conjugate acid of a globostellatate B(1-).	C/C(=C\\1/C(=O)C[C@@H]2[C@@]1(CC[C@@H]3[C@@]2(CC[C@H]([C@]3(C)C(=O)O)OC(=O)C)C)C)/C=C/C=C(\\C)/C(/C=C/C(C)(C)O)OC
11584214	The molecule is an organic heterotetracyclic compound resulting from cyclocondensation of the 4- and 5-hydroxy groups of (2S,4S)-2-(4-methoxyphenyl)-6,8-dimethylchromane-4,5,7-triol across the 1- and 2-positions of 1,2-didehydro-6-O-acetyl-D-glucose. A natural product found in Abacopteris penangiana. It has a role as a plant metabolite. It is a carbohydrate derivative, an organic heterotetracyclic compound and a polycyclic ether. It derives from a 1,2-didehydro-6-O-acetyl-beta-D-glucose.	CC1=C(C(=C2C3=C1O[C@@H](C[C@@H]3O[C@@H]4[C@H]([C@@H]([C@H](O[C@H]4O2)CO)O)OC(=O)C)C5=CC=C(C=C5)OC)C)O
3799953	The molecule is an ammonium ion that is the conjugate acid of cysteamine; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate acid of a cysteamine.	C(CS)[NH3+]
108109	The molecule is an epoxy steroid that is (5alpha)-cholest-7-ene substituted by a beta-hydroxy group at position 3 and an epoxy group across positions 5 and 6. It is a 3beta-hydroxy steroid, an epoxy steroid and a cholestanoid. It derives from a hydride of a 5alpha-cholestane.	C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]4[C@]5([C@@]3(CC[C@@H](C5)O)C)O4)C
20849413	The molecule is 3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oate with S configuration at C-24; major microspecies at pH 7.3. It is a conjugate base of a 3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oic acid.	C[C@H](CCC(C(C)C(=O)[O-])O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
440113	The molecule is a phenylaldehyde that is benzaldehyde substituted by a hydroxy group at position 2. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a member of phenylaldehydes and a member of phenols. It derives from a hydride of a benzaldehyde.	C1=CC(=CC=C1CC=O)O
54405360	The molecule is a disaccharide that is D-galactitol in which the hydroxy group at position 2 has been converted into the corresponding alpha-D-glucopyranoside. It is a member of galactosides and a glycosylgalactose. It derives from a galactitol and an alpha-D-galactose.	C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]([C@H](CO)O)[C@@H]([C@@H](CO)O)O)O)O)O)O
11204813	The molecule is a hopanoid that is isolated from Burkholderia cenocepacia and Methylobacterium organophilum. It has a role as a bacterial metabolite. It is a hopanoid and an amino cyclitol. It derives from a bacteriohopane-32,33,34,35-tetrol.	C[C@H](CC[C@H]([C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)N)O)O)O)[C@H]2CC[C@]3([C@H]2CC[C@@]4([C@@H]3CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(CCCC6(C)C)C)C)C)C
6453839	The molecule is a tricyclic labdane diterpenoid that is an intermediate in the biosynthesis of forskolin by Coleus forskohlii. It has a role as a plant metabolite. It is a labdane diterpenoid, an organic heterotricyclic compound, a cyclic ether and a tricyclic diterpenoid.	C[C@@]1(CC[C@H]2[C@@]3(CCCC([C@H]3CC[C@@]2(O1)C)(C)C)C)C=C
5352715	The molecule is an all-trans-retinyl ester obtained by formal condensation of the carboxy group of dodecanoic acid with the hydroxy group of all-trans-retinol. It is a dodecanoate ester and an all-trans-retinyl ester.	CCCCCCCCCCCC(=O)OC/C=C(\\C)/C=C/C=C(\\C)/C=C/C1=C(CCCC1(C)C)C
53262846	The molecule is a triterpenoid that is the 3-O-methyl derivative of lansic acid. It has been isolated from the twigs of Lansium domesticum. It has a role as a plant metabolite and an antibacterial agent. It is a hydroxy monocarboxylic acid, a triterpenoid and a methyl ester. It derives from a lansic acid.	CC1=CC[C@H]([C@]([C@H]1CC[C@H]2C(=C)CC[C@H]([C@]2(C)CCC(=O)OC)C(C)(C)O)(C)CCC(=O)O)C(=C)C
122198262	The molecule is a class I yanuthone that is yanuthone K in which a hydrogen of the pro-E methyl group at the terminus of the farnesyl substituent has been replaced by a hydroxy group. Isolated from the filamentous fungus Aspergillus niger, it shows antifungal activity towards the pathogenic yeast Candida albicans (IC50 = 77.0 +-1.4 muM). It has a role as an Aspergillus metabolite and an antifungal agent. It is a class I yanuthone, a primary alcohol and a secondary alcohol. It derives from a yanuthone K.	C/C(=C\\CC/C(=C/C[C@]12[C@H](O1)[C@@H](C(=CC2=O)CO)O)/C)/CC/C=C(\\C)/CO
72193830	The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,21Z,24Z,27Z,30Z)-hexatriacontapentaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,21Z,24Z,27Z,30Z)-hexatriacontapentaenoyl-CoA(4-).	CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
16122585	The molecule is an N-acyl homoserine lactone having 3-oxododecanoyl as the acyl substituent. It is a N-acyl homoserine lactone and a secondary carboxamide. It derives from a homoserine lactone.	CCCCCCCCCC(=O)CC(=O)N[C@H]1CCNC1=O
9983303	The molecule is a monocarboxylic acid amide obtained by the formal condensation of the carboxy group of 4-methylbenzoic acid with the primary amino group of 1-[6-(4-methylphenyl)-2-(piperidin-1-yl)pyrimidin-4-yl]methanol. It is a novel vinylidene phosphonate-based acaricide which exhibits high potency against mites while showing minimal toxicity to honey bees, mammals and birds. It is a member of piperidines, a member of pyrimidines, an amino acid amide, a member of benzamides and a vinylidene phosphonate.	CC1=C(C=C(C=C1)C(=O)NC2=CC(=CC=C2)N3CCOCC3)C4=CC5=C(C=C4)C(=NO5)C6CCNCC6
91825651	The molecule is a member of the class of phosphonic acids that is phosphonic acid having a (2R,3S)-2-hydroxy-1-thiopropyl group attached to the phosphorus. It is a member of phosphonic acids, a secondary alcohol and an organosulfur compound. It is a conjugate acid of a [(1R,2S)-2-hydroxy-1-thiopropyl]phosphonate(2-).	C[C@@H]([C@H](P(=O)(O)O)S)O
50909836	The molecule is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of gamma-butyrobetaine. It derives from a gamma-butyrobetaine. It is a conjugate acid of a gamma-butyrobetainyl-CoA(3-).	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CCC[N+](C)(C)C)O
71464679	The molecule is a tripeptide composed of L-cysteine, L-phenylalanine and L-alanine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-cysteine, a L-phenylalanine and a L-alanine.	C1=CC=C(C=C1)C[C@@H](C(=O)NCC(=O)O)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CS)N
2916	The molecule is a phosphoamino acid consisting of ethanolamine having the phospho group at the S-position. It is a phosphoamino acid and an organic thiophosphate. It derives from an ethanolamine.	C(CSP(=O)(O)O)N
86289416	The molecule is a lanosterol ester obtained by formal condensation of the 3-hydroxy group of lanosterol with the carboxy group of hexanoic (caproic) acid.	CCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CC[C@@H](C(C)C)O)C)C
15454172	The molecule is a cardenolide glycoside that is carda-4,20(22)-dienolide substituted by hydroxy groups at positions 14 and 22, an oxo group at position 12 and a (4-deoxy-3-O-methyl-alpha-L-erythro-pentopyranosyl)oxy moiety at position 3 (the 14beta,22R stereoisomer). Isolated from the stem bark of Elaeodendron tangenala, it exhibits antiproliferative activity against A2780 human ovarian cancer cells. It has a role as a metabolite and an antineoplastic agent. It is a cardenolide glycoside and a monosaccharide derivative.	C[C@]12CC[C@H]3[C@H]([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)CCC5=C[C@@H]6[C@@H](C[C@]35C)O[C@]7([C@H](CCO[C@H]7O6)OC)O
91861068	The molecule is a branched amino oligosaccharide that is a decasaccharide derivative consisting of a linear trisaccharide of beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-D-glucosamine residues all linked in sequence (1->4), to the mannosyl residue of which are linked an N-acetyl-beta-D-glucosaminyl residue [via a (1->4) linkage], a beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl branched trisaccharide unit [linked (1->3)], and a beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl branched trisaccharide unit [linked (1->6)], while to the N-acetyl-D-glucosamine residue at the reducing end is linked (1->6) an alpha-L-fucose residue. It is an amino oligosaccharide and a glucosamine oligosaccharide.	C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)NC(=O)C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)NC(=O)C)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)NC(=O)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)NC(=O)C)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)O)O)NC(=O)C)O)O)O
2724275	The molecule is an N-silyl compound that is N,N-dimethyltrifluoroacetamide in which the amide nitrogen is replaced by a 2-(tert-butyl)silyl group. It is a monocarboxylic acid amide, a N-silyl compound and a trifluoroacetamide.	CC(C)(C)[Si](C)(C)N(C)C(=O)C(F)(F)F
15061532	The molecule is a lysophosphatidylcholine 16:0 in which the acyl group is specified as palmitoyl (hexadecanoyl) and is located at position 2. It has a role as a human metabolite. It derives from a hexadecanoic acid.	CCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C
239	The molecule is a beta-amino acid that is propionic acid in which one of the hydrogens at position 3 has been replaced by an aminomethyl group. It has a role as a human metabolite and a Daphnia magna metabolite. It is a beta-amino acid and a primary amino compound. It derives from a beta-alanine. It is a conjugate base of a beta-aminoacetic acid. It is a conjugate acid of a beta-aminoacetate.	C(CN)C(=O)O
4488496	The molecule is a member of the class of delta-lactones that is 4,5-dihydro-1,4-oxol-2-one substituted by a methyl group at position 5 and a prop-1-en-2-yl group at position 6 respectively. It has a role as a metabolite.	CC1CCC(CC(=O)O1)C(=C)C
9548795	The molecule is a but-2-enoate that is the conjugate base of isocrotonic acid. It is a conjugate base of an isocrotonic acid.	C/C=C\\C(=O)[O-]
11391975	The molecule is a sulfuric ester obtained by the formal condensation of (4Z,7Z)-deca-4,7-dien-1-ol with sulfuric acid. It has a role as a kairomone and a Daphnia pulex metabolite. It is a sulfuric ester and an organic sulfate. It is a conjugate acid of a (4Z,7Z)-deca-4,7-dien-1-yl sulfate.	CCCCC/C=C\\C/C=C\\CCOS(=O)(=O)O
134930	The molecule is a hydrate that is the pentahydrate form of sodium selenite. It has a role as a nutraceutical. It contains a sodium selenite.	O.O.O.O.O.[O-][Se](=O)[O-].[Na+].[Na+]
46173162	The molecule is a hydroxy fatty acid anion that is the conjugate base of (9Z)-12-hydroxyoctadec-9-enoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy fatty acid anion, a long-chain fatty acid anion and a monounsaturated fatty acid anion. It derives from an oleate. It is a conjugate base of a (9Z)-12-hydroxyoctadec-9-enoic acid.	CCCCCCC(C/C=C\\CCCCCCCC(=O)[O-])O
6857599	The molecule is a platinum(II) porphyrin compound having a 1-amino-1-oxocyclopentane substituent at the 5-position. It has a role as an antineoplastic agent and a photosensitizing agent.	C1CC[C@H]([C@@H](C1)N)N.C(=O)(C(=O)O)O.[Pt+2]
14211805	The molecule is a C19-gibberellin obtained by formal dehydrogenation across the 2,3-position of gibberellin A15. It is a C19-gibberellin and a gibberellin monocarboxylic acid. It derives from a gibberellin A15.	C[C@H]1C[C@@]23[C@@H]4CC[C@@H]5C[C@]4(CC5=C)[C@H]([C@@H]2[C@@]([C@H]1O)(C(=O)O3)C)C(=O)O
91862576	The molecule is a trisaccharide that is beta-D-galactopyranose in which the hydroxy group at position 4 has been converted to the corresponding beta-D-glucopyranoside, while that at position 1 has been converted into the corresponding alpha-D-mannopyranoside. It is a trisaccharide, a beta-D-glucoside and a beta-D-mannoside.	C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@H]2O)O[C@@H]3[C@H](O[C@H]([C@H]([C@H]3O)O)O)CO)CO)O)O)O)O)O
25201398	The molecule is a monohydroxypyrrolidine that is N-hydroxypyrrolidine-2-amine in which one of the amino hydrogens is substituted by an acetyl group. It is a monohydroxypyrrolidine, a tertiary amino compound and a member of acetamides.	CC(=O)N(CCCN)O
53469059	The molecule is a member of the class of imidazopyridines that is 1H-imidazo[4,5-d]pyridine which is substituted at positions 1, 3, and 5 by 2-methyl-1-(6-fluoro-3-methyl-2-oxo-1,2-dihydro-2H-pyran-3-yl)ethyl, 4-methyl-5-aminopyridin-2-yl, and methyl groups, respectively. It is an inhibitor of checkpoint kinase 1 (Chk 1). It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is a member of imidazopyridines, an organofluorine compound, an aminopyridine, a secondary amino compound and a secondary carboxamide.	CC1=NC(=CC=C1)CC(=O)N2CCC3=C2C=CC(=C3F)C4=CN(C5=NC=NC(=C45)N)C
70680316	The molecule is an amino trisaccharide consisting of 2-acetamido-2-deoxy-alpha-D-glucopyranose, beta-D-galactopyranose and 2-acetamido-2-deoxy-beta-D-glucopyranose residues joined in sequence by (1->4) glycosidic bonds. It is a glucosamine oligosaccharide, an amino trisaccharide and a member of acetamides. It derives from a beta-D-Galp-(1->4)-beta-D-GlcpNAc.	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O)NC(=O)C)CO)CO)O)O
135421845	The molecule is an organic chloride salt having 3-amino-7-(methylamino)phenothiazin-5-ium as the counterion. It is used in making azure eosin stains for blood smear staining. It has a role as a fluorochrome and a histological dye. It contains a 3-amino-7-(methylamino)phenothiazin-5-ium.	CN=C1C=CC2=[NH+]C3=C(C=C(C=C3)N)SC2=C1.[Cl-]
25244632	The molecule is zwitterionic form of streptidine 6-phosphate having an anionic phosphate and cationic guanidino groups; major species at pH 7.3. It is a tautomer of a streptidine 6-phosphate.	[C@@H]1([C@@H]([C@H]([C@@H]([C@H]([C@@H]1O)O)OP(=O)([O-])[O-])[NH+]=C(N)N)O)[NH+]=C(N)N
91825738	The molecule is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of 3-hydroxyoctanoyl-CoA. It is a 3-hydroxy fatty acyl-CoA(4-), a medium-chain fatty acyl-CoA(4-) and a 3-hydroxyoctanoyl-CoA(4-). It is a conjugate base of a 3-hydroxyoctanoyl-CoA.	CCCCCC(CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)O
25244685	The molecule is a dicarboxylic acid anion obtained by deprotonation of both carboxy groups of gibberellin A17 (triacid form). It is a gibberellin carboxylic acid anion and a dicarboxylic acid dianion. It is a conjugate base of a gibberellin A17 (triacid form).	C[C@]1(CCC[C@@]2([C@@H]1[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)C(=O)[O-])C(=O)[O-])C(=O)[O-]
16059194	The molecule is uDP-glycopeptide having N-acetylmuramoyl as the glyco portion and L-alanyl-D-glutamyl-meso-2,6-diaminopimeloyl as the peptide portion. It has a role as a mouse metabolite. It is a conjugate acid of an UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine(4-).	C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@H](C(=O)O)N)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)O)C(=O)O)NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C
676034	The molecule is a monohydroxyflavone that is 5-hydroxyflavone which is substituted by a methoxy group at position 7 and a methylenedioxy group at positions 4 and 5. It has been isolated from the stems of Mimosa pudica. It has a role as a plant metabolite. It is a monomethoxyflavone and a monohydroxyflavone.	COC1=CC=CC=C1C2=CC(=O)C3=C(O2)C=CC(=C3)O
73416455	The molecule is a 2-methyl fatty acid that is heptadecanoic acid (margaric acid) bearing a methyl substituent at position 2 (the 2S-enantiomer). It is a 2-methyl fatty acid and a long-chain fatty acid. It derives from a heptadecanoic acid. It is a conjugate acid of a (2S)-2-methylheptadecanoate.	CCCCCCCCCCCCCCC[C@H](C)C(=O)O
5362376	The molecule is a hydrochloride salt resulting from the reaction of equimolar amounts of tamsulosin and hydrogen chloride. It is an alpha-adrenergic antagonist used in the treatment of prostatic hyperplasia, chronic prostatitis, urinary retention, and help with the passage of kidney stones. It has a role as an alpha-adrenergic antagonist. It contains a tamsulosin(1+). It is an enantiomer of an ent-tamsulosin hydrochloride.	CCOC1=CC=CC=C1OCCN[C@H](C)CC2=CC(=C(C=C2)OC)S(=O)(=O)N.Cl
445963	The molecule is a butan-4-olide that is the beta-lactone of L-homoserine. It is a butan-4-olide and a primary amino compound. It derives from a L-homoserine. It is a conjugate base of a L-homoserinium lactone.	C1COC(=O)[C@H]1N
5281692	The molecule is a pentahydroxyflavone that is flavone substituted by hydroxy groups at positions 3, 3', 4', 5 and 7. It is a pentahydroxyflavone and a 7-hydroxyflavonol. It is a conjugate acid of a tricetin(1-).	C1=CC2=C(C=C1O)OC(=C(C2=O)O)C3=CC(=C(C(=C3)O)O)O
70789051	The molecule is an inositol phosphodihydroceramide(1-) in which the N-acyl group is specified as hexacosanoyl; major species at pH 7.3. It is an inositol phosphodihydroceramide(1-) and an Ins-1-P-Cer-A 44:0(1-).	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)[C@@H](CCCCCCCCCCCCCCCCC)O
91828291	The molecule is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of (24R,25R)-3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-oyl-CoA; major species at pH 7.3. It is a conjugate base of a (24R,25R)-3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-oyl-CoA.	C[C@H](CC[C@H]([C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)O)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5[C@@H](C[C@H]7[C@@]6(CC[C@H](C7)O)C)O)C
160556	The molecule is the L-enantiomer of saccharopine. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a L-saccharopine(1-).	C(CCN[C@@H](CCC(=O)O)C(=O)O)C[C@@H](C(=O)O)N
45266658	The molecule is conjugate base of 2-formamido-N(1)-(5-O-phospho-D-ribosyl)acetamidine arising from deprotonation of the phosphate OH groups and protonation of the carboxamidinium group; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 2-formamido-N(1)-(5-O-phospho-D-ribosyl)acetamidine.	C([C@@H]1[C@H]([C@H](C(O1)/[NH+]=C(/CNC=O)\\N)O)O)OP(=O)([O-])[O-]
91854390	The molecule is a glucotriose consisting of two alpha-D-glucopyranose residues and a D-glucopyranose residue joined in sequence by (1->6) glycosidic bonds. It derives from an alpha-D-Glcp-(1->6)-D-Glcp.	C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC[C@@H]3[C@H]([C@@H]([C@H](C(O3)O)O)O)O)O)O)O)O)O)O)O
16139605	The molecule is a polypeptide consisting of the first 18 amino acids at the N-terminus of the Bacterial Elongation Factor Tu protein that is capable of eliciting an innate immunity response in plants.	CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CC5=CN=CN5)N
22873440	The molecule is an organic triphosphate formed by condensation between the gamma-phospho group of uridine 5'-triphosphate and isoprenol (2-methylbut-3-en-2-ol). It derives from an UTP and an isoprenol.	CC(=C)CCOP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=O)NC2=O)O)O
44542228	The molecule is a juvenile hormone that is methyl farnesoate in which the 2,3 and 9,10-double bonds have been epoxidised. It has a role as an animal metabolite. It is a juvenile hormone, an epoxide and a fatty acid methyl ester. It derives from a methyl farnesoate.	C/C(=C\\CC[C@]1([C@@H](O1)C(=O)OC)C)/CC[C@@H]2C(O2)(C)C
9853053	The molecule is a secondary carboxamide resulting from the formal condensation of the carboxy group of 2-(3,3,3-trifluorobenzoyl)-N-[2-(2,2,2-trimethylcyclopent-2-en-1-yl)ethyl]nicotinamide with the primary amino group of N-[2-(trifluoromethyl)phenyl]-N'-(trifluoromethyl)ethane-1,1-diamine. Used (as the mesylate salt) as a complement to a low-fat diet and other lipid-lowering treatments in patients with homozygous familial hypercholesterolemia. It has a role as a MTP inhibitor and an anticholesteremic drug. It is a secondary carboxamide, a member of cyclopentenes, a member of nicotinamides, a member of (trifluoromethyl)benzenes and a tertiary amino compound. It derives from a metabolite of the drug cerivastatin. It is a conjugate base of a lomitapide(1+).	C1CN(CCC1NC(=O)C2=CC=CC=C2C3=CC=C(C=C3)C(F)(F)F)CCCCC4(C5=CC=CC=C5C6=CC=CC=C64)C(=O)NCC(F)(F)F
89216	The molecule is a tyrosine derivative that is tyrosine in which one of the hydrogens attached to the amino group has been replaced by an acetyl group. It is a tyrosine derivative, a N-acetyltyrosine and a N-acetyl-amino acid.	CC(=O)NC(CC1=CC=C(C=C1)O)C(=O)O
91760	The molecule is a beta-triketone that is cyclohexa-1,3-dione in which one of the hydrogens at position 2 is substituted by a 4-chloro-2-methylbenzoyl group. It is used (particularly as the dimethylamino salt, known as dimethylaminosulfonyl-benzophenone, or DMSB) as a post-emergence herbicide for the control of grass and broad-leaved weeds in crops such as wheat and rice. It has a role as a herbicide, an EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor, a xenobiotic, an environmental contaminant and a carotenoid biosynthesis inhibitor. It is a sulfone, an aromatic ketone, a member of monochlorobenzenes and a beta-triketone.	CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2C(=O)CCCC2=O)Cl
135567475	The molecule is a glycophytoceramide having a 4-O-(4-methylphenyl)alanyl-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. It derives from an alpha-D-galactose.	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCC2=CC=C(C=C2)C)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O
86289949	The molecule is an organic cation obtained by protonation of the five amino groups of N(4)-aminopropylspermine. It has a role as a bacterial metabolite. It is an ammonium ion derivative and an organic cation. It is a conjugate base of a N(4)-aminopropylspermine.	C(CC[NH+](CCC[NH3+])CCC[NH3+])C[NH2+]CCC[NH3+]
21158466	The molecule is an icosatetraenoate that is the conjugate base of 5(S)-HPETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 5(S)-HPETE.	CCCCC/C=C\\C/C=C\\C/C=C\\C=C\\[C@H](CCCC(=O)[O-])OO
68911	The molecule is an artemisinin derivative in which the lactone of (+)-artemisinin has been converted into the corresponding methyl ether [beta (S) configuration at the new stereocentre]. It is an artemisinin derivative and an ether.	C[C@@H]1CC[C@H]2[C@H]([C@H](O[C@H]3[C@@]24[C@H]1CC[C@](O3)(OO4)C)OC)C
72193672	The molecule is a C-glycosyl compound that is isoorientin in which the hydroxyl hydrogen at position 7 is replaced by a 6-feruloylglucosyl residue. It has a role as a metabolite. It is a C-glycosyl compound, a trihydroxyflavone, a cinnamate ester and a glycosyloxyflavone. It derives from an isoorientin and a ferulic acid.	COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)OC3=C(C(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)O
50909875	The molecule is a glycoside consisting of D-ribitol having a alpha-D-glucosyl-(1->4)-alpha-L-rhamnosyl moiety attached at the 3-position. It has a role as a hapten. It is a glycoside and a disaccharide. It derives from a ribitol.	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H](CO)[C@H]([C@H](CO)O)O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O
440033	The molecule is a 3-oxo monocarboxylic acid that is L-2-aminobutanoic acid in which the 3-position has been oxidised to the corresponding ketone. It is a 3-oxo monocarboxylic acid and a non-proteinogenic L-alpha-amino acid. It derives from a butyric acid. It is a conjugate acid of a L-2-amino-3-oxobutanoate. It is a tautomer of a L-2-amino-3-oxobutanoic acid zwitterion.	CC(=O)[C@@H](C(=O)O)N
58891638	The molecule is an organic cation obtained by protonation of the pyridazinone ring of vorapaxar. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a vorapaxar.	CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@@H]3[C@H]([C@H]2/C=C/C4=[NH+]C=C(C=C4)C5=CC(=CC=C5)F)[C@H](OC3=O)C
5287939	The molecule is a cholesteryl octadecatrienoate obtained by formal condensation of the carboxy group of (9Z,12Z)-octadecadienoic acid with the hydroxy group of cholesterol. It has a role as a human blood serum metabolite. It derives from a (9Z,12Z)-octadecadienoic acid.	CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C
1292	The molecule is a 2-hydroxy monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is replaced by a phenyl group, and one of the methylene hydrogens is replaced by a hydroxy group. It has a role as a human metabolite. It is a 2-hydroxy monocarboxylic acid and a member of benzyl alcohols. It derives from an acetic acid. It is a conjugate acid of a mandelate.	C1=CC=C(C=C1)C(C(=O)O)O
70678883	The molecule is an amino trisaccharide that is D-glucopyranose in which the hydroxy groups at positions 3 and 6 have been glycosylated by alpha-L-fucopyranosyl and 2-acetamido-2-deoxy-beta-D-glucopyranosyl groups, respectively. It is an amino trisaccharide, a member of acetamides and a glucosamine oligosaccharide. It derives from a D-GlcpNAc-(1->6)-D-Glcp.	C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@@H]2O)CO)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)NC(=O)C)O)CO)NC(=O)C)O)O)O
92136174	The molecule is a branched amino oligosaccharide (octadecasaccharide) consisting of a linear trisaccharide unit of beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-beta-D-glucosamine residues, connected by (1->3) linkages, to the beta-D-mannose residue of which are linked (1->3) and (1->6) alpha-D-mannose residues, the one at O-2 being substituted also at O-2 by a beta-D-galactosyl-(1->4)-[beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->4)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)]-alpha-D-mannosyl branched hexasaccharide unit and the one at O-6 being substituted also at both O-2 and O-6 by beta-D-galactosyl-(1->4)-[beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->4)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)]-alpha-D-mannosyl branched hexasaccharide units, while to the N-acetyl-D-glucosamine residue at the reducing end is linked (1->6) an alpha-L-fucose residue. It is an amino oligosaccharide and a glucosamine oligosaccharide.	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O
56927824	The molecule is a pyridinium ion obtained by protonation of the pyridine nitrogen of 2-methyl-6-(phenylethynyl)pyridine. It is a conjugate acid of a 2-methyl-6-(phenylethynyl)pyridine.	CC1=[NH+]C(=CC=C1)C#CC2=CC=CC=C2
91855664	The molecule is a trisaccharide consisting of two alpha-D-galactopyranose residues and a D-glycero-alpha-D-manno-heptopyranose residue joined in sequence by (1->4) and (1->2) glycosidic bonds. It derives from an alpha-D-Galp-(1->4)-alpha-D-Galp and a D-glycero-alpha-D-manno-heptopyranose.	C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](C(O[C@H]3[C@@H](CO)O)O)O)CO)O)O)O)O
240	The molecule is an aldehyde that consists of benzene bearing a single formyl substituent. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a member of benzaldehydes and an aromatic aldehyde.	C1=CC=C(C=C1)C=O
10931377	The molecule is an epoxide that is oxirane substituted by a methyl group at position 3 and a propyl group at position 2 (the 2R,3R-stereoisomer). It has a role as a metabolite. It is an epoxide and a volatile organic compound.	CCC[C@H]1[C@H](O1)C
75734	The molecule is a dioxopurine that is purine-2,6-dione in which the hydrogen at position 8 is substituted by a hydroxy group. It has a role as a Saccharomyces cerevisiae metabolite. It is a dioxopurine and a hemiaminal. It derives from a purine-2,6-dione. It is a tautomer of a 8-hydroxypurine-2,6-dione.	C1=NC2=C(NC1=O)NC(=O)NC2=O
86289750	The molecule is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from (9R)-9-hydroxynonanoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside, a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from an ascr#16 and a (9R)-9-hydroxynonanoic acid.	C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCC(=O)O)O)OC(=O)C2=CNC3=CC=CC=C32
118797913	The molecule is a L-lysine derivative in which the alpha-amino nitrogen of the amino acid has entered into amide formation with the phosphate group of adenosine 5'-monophosphate. It is a L-lysine derivative and a member of adenosine 5'-phosphates. It derives from an adenosine 5'-monophosphate.	C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(NCCCC[C@@H](C(=O)O)N)O)O)O)N
3016406	The molecule is a member of the class of 2-aminobutan-4-ols that is 2-aminobutan-4-ol in which one of the hydroxy hydrogens is replaced by a morpholin-4-yl group. It is a member of morpholines and a 2-aminobutan-4-ol. It derives from a 2-aminobutanoic acid.	C1COCCN1CC2CN(C(=O)O2)N
72715779	The molecule is a branched oligosaccharide consisting of nine beta-D-mannose residues, two alpha-D-mannose residues, a beta-D-glucose residue and a beta-D-glucose residue (at the reducing end), all joined by sequential (1->3) linkages. It has a role as an epitope.	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)O)CO)O)O)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O[C@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O
5424	The molecule is a cyclohexadienone that is 1,4-benzoquinone substituted by hydroxy groups at positions 2, 3, 5 and 6. It has a role as a plant metabolite. It is a cyclohexadienone, a member of phenols and an enone. It derives from a 1,4-benzoquinone.	C1(=C(C(=O)C(=C(C1=O)O)O)O)O
91997555	The molecule is a hydrochloride obtained by combining Methyl violet 2B with one molar equivalent of hydrochloric acid. It has a role as a fluorochrome, a histological dye, an antineoplastic agent and an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor. It contains a Methyl violet 2B(1+).	CN(C)C1=CC=C(C=C1)C(=C2C=CC(=N)C=C2)C3=CC=C(C=C3)N(C)C.Cl
480859	The molecule is a hydroxyisoflavan that is (2S)-isoflavan substituted by hydroxy groups at positions 5, 7 and 4', a methoxy group at position 2' and a prenyl group at position 6. It has been isolated from Ficus mucuso. It has a role as a plant metabolite. It is a hydroxyisoflavan, a methoxyisoflavan and a member of hydroxyisoflavans. It derives from a (2S)-isoflavan.	CC(=CCC1=C(C2=C(C=C1O)OC[C@H](C2)C3=C(C=C(C=C3)O)O)OC)C
65858	The molecule is a member of the class of azulenes that is 3-ethyl-7-isopropylazulene in which the hydrogen at position 1 is replaced by a sulfo group. Used (as its sodium salt) for treatment of gastric ulcers. It has a role as an anti-ulcer drug and a thromboxane A2 antagonist. It is an arenesulfonic acid and a member of azulenes. It is a conjugate acid of an egualen(1-).	CCC1=CC(=C2C1=CC=CC(=C2)C(C)C)S(=O)(=O)O
16441	The molecule is a limonene monoterpenoid consists of a cyclohexene ring substituted by a formyl group at position 1 and a prop-1-en-2-yl group at position 4. It is a constituent of a variety of essential oils including lavender. It has a role as a plant metabolite and a volatile oil component.	CC(=C)C1CCC(=CC1)C=O
34230	The molecule is a polyether antibiotic produced by Streptomyces cinnamonensis. It has a role as an antimicrobial agent, an ionophore and an antiprotozoal drug. It is a polyether antibiotic, a spiroketal, a cyclic hemiketal and a monocarboxylic acid.	C[C@H]1CC[C@@H](O[C@H]1[C@@H](C)C(=O)O)C[C@@H]2C[C@H]([C@H]([C@@]3(O2)[C@@H](C[C@@](O3)(C)[C@H]4CC[C@@](O4)(C)[C@H]5[C@H](C[C@@H](O5)[C@@H]6[C@H](C[C@H]([C@@](O6)(CO)O)C)C)C)C)C)OC
146672232	The molecule is a member of the class of xanthones that is 3,6,7,8-tetrahydroxy-3-methyl-9H-xanthen-9-one which is substituted at position 1 by a 1-carboxy-1,2-dihydroxyethyl group (the 1S,2R stereoisomer). A polyketide that was first obtained from Aspergillus nidulans by using a genomic mining approach. It has a role as an antineoplastic agent, an Aspergillus metabolite and a marine metabolite. It is a member of xanthones, a carboxylic acid, a member of phenols, a secondary alcohol, a dihydroxy monocarboxylic acid and a polyketide.	CC1=CC2=C([C@H]([C@H]1O)C(=O)O)C(=O)C3=C(C=CC=C3O2)O
129626820	The molecule is a cholanic acid conjugate anion that is the conjugate base of 7-oxoglycolithocholic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a cholanic acid conjugate anion and a N-acylglycinate. It is a conjugate base of a 7-oxoglycolithocholic acid.	C[C@H](CCC(=O)NCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CC[C@H](C4)O)C)C
185588	The molecule is a 2-(4-chloro-2-methylphenoxy)propanoic acid that has R configuration. The active stereoisomer of the racemic herbicide mecoprop. It has a role as an agrochemical. It is a conjugate acid of a (R)-2-(4-chloro-2-methylphenoxy)propanoate. It is an enantiomer of a (S)-mecoprop.	CC1=C(C=CC(=C1)Cl)O[C@H](C)C(=O)O
440192	The molecule is a methyl ketone that is phenylacetone in which the hydrogen at position 2 of the methyl group has been replaced by a 3-oxobutyl group and in which the carboxy group has been converted to the corresponding benzyl ester. Formerly used as a topical anaesthetic, it is no longer approved for use within the European Union. It has a role as a local anaesthetic. It is a benzyl ester, a methyl ketone and an aromatic ketone.	CC(C(=O)C)C(=O)OCC1=CC=CC=C1
442333	The molecule is a bisbenzylisoquinoline alkaloid that is (1beta)- berbaman which has been substituted by a hydroxy group at position 7, methyl groups at the 2 and 2', and methoxy groups at the 6, 6', and 12 positions. Isolated from Stephania tetrandra, it has been found to possess neuroprotective and anti-tumour activity. It has a role as a plant metabolite, an antineoplastic agent, an anti-inflammatory agent, an antioxidant and a neuroprotective agent. It is a bisbenzylisoquinoline alkaloid, a macrocycle and an aromatic ether.	CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=CC(=C(C=C7CCN6C)OC)O3)O)OC)OC
56927916	The molecule is a hydroxy fatty acid anion that is the conjugate base of 6-hydroxy-3,7-dimethyloctanoic acid, arising from deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 6-hydroxy-3,7-dimethyloctanoic acid.	CC(C)C(CCC(C)CC(=O)[O-])O
135398513	The molecule is a member of the class of purines that is guanine in which the hydrogen at position 9 is substituted by a 2-hydroxyethoxymethyl group. An antiviral, it is administered topically for treatment of herpes labialis. A prodrug, famciclovir, is used for oral administration. It has a role as an antiviral drug. It is a member of purines and an aromatic ether. It derives from a guanine.	C1=NC2=C(N1COCCO)N=C(NC2=O)N
135103	The molecule is a tripeptide composed of L-alanine, glycine, and L-serine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a glycine and a L-serine.	C[C@@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)O)N
4687	The molecule is a dimethylxanthine in which the two methyl groups are located at positions 1 and 7. An purine alkaloid derived from the cacao plant, it is found in chocolate, as well as in a number of other foods, and has a diuretic and heart stimulating effect. It has a role as a plant metabolite, a human metabolite, a mouse metabolite, an adenosine receptor antagonist, a bronchodilator agent and a vasodilator agent.	CN1C=NC2=C1C(=O)N(C(=O)N2)C
3083930	The molecule is a tetracyclic triterpenoid that is lanost-8-ene carrying two hydroxy substituents at positions 3beta and 24. It has a role as a human metabolite. It is a tetracyclic triterpenoid and a 3beta-sterol. It derives from a hydride of a lanostane.	CC1=C([C@]2(CC[C@@H](C([C@@H]2CC1)(C)C)O)C)CCC3=C(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C
5281674	The molecule is a trihydroxyflavone that is flavone substituted by hydroxy groups at positions 4', 5 and 7. It has a role as an EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor, an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor, a hormone antagonist, a prostaglandin antagonist, a radical scavenger and a metabolite. It is a member of 4'-hydroxyflavones and a trihydroxyflavone. It derives from a flavone. It is a conjugate acid of a baicalein(1-).	C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)O
14016224	The molecule is a steroid glucosiduronic acid that is 4-hydroxyestrone having a single beta-D-glucuronic acid residue attached at position 3. It is a beta-D-glucosiduronic acid, a 4-hydroxy steroid, a steroid glucosiduronic acid and a 17-oxo steroid. It derives from a 4-hydroxyestrone. It is a conjugate acid of a 4-hydroxyestrone 3-O-(beta-D-glucuronide)(1-).	C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=C(C=C34)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)O
16091524	The molecule is a gentiobioside isolated from Gentiana dahurica and has been shown to exhibit inhibitory activity against aromatase. It has a role as a metabolite and an EC 1.14.14.14 (aromatase) inhibitor. It is a gentiobioside, a monosaccharide derivative, a member of catechols and a phenylethanoid.	C1=CC(=C(C=C1CC(=O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OCCC3=CC(=C(C=C3O)O)O)CO)O)O)O)O
71728437	The molecule is a 1,2-diacyl-sn-glycerol where stearoyl and oleoyl are the 1- and 2-acyl groups respectively. It derives from an oleic acid and an octadecanoic acid.	CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCC/C=C\\CCCCCCCC
45266859	The molecule is a branched twelve-membered oligosaccharide phosphate consisting of three galactose residues, two glucose residues, two 3-deoxy-D-manno-oct-2-ulosonic acid residues, three L-glycero-alpha-D-manno-heptose residues and two glucosamine residues, one of which is at the reducing end. The unit constitutes one of the two core oligosaccharide structures of enterobacterial lipopolysaccharide obtained from E. coli strain F576.	C1[C@H]([C@H]([C@H](O[C@]1(C(=O)O)O[C@@H]2C[C@@](O[C@@H]([C@@H]2O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)[C@H](CO)O)OP(=O)(O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)[C@H](CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)[C@H](CO)O)O)O)O)O)OP(=O)(O)O)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)O)O)[C@@H](CO)O)(C(=O)O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)N)O)O)N)O)OP(=O)(O)O)[C@@H](CO)O)O)O
92136184	The molecule is a mycolate ester formed by esterification of (2R)-2-{(1R)-1-hydroxy-15-[2-(20-methoxy-21-methylnonatriacontyl)cyclopropyl]pentadecyl}hexacosanoic acid with the 6-OH of beta-D-glucose. It has a role as an antigen. It derives from a beta-D-glucose and a (2R)-2-{(1R)-1-hydroxy-15-[2-(20-methoxy-21-methylnonatriacontyl)cyclopropyl]pentadecyl}hexacosanoic acid.	CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCCCC(C(C)CCCCCCCCCCCCCCCCCC)OC)O)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)O)O)O
8691	The molecule is a hydrochloride obtained by combining phenazopyridine with one molar equivalent of hydrogen chloride. A local anesthetic that has topical analgesic effect on mucosa lining of the urinary tract. Its use is limited by problems with toxicity (primarily blood disorders) and potential carcinogenicity. It has a role as a local anaesthetic and a non-narcotic analgesic. It contains a phenazopyridine(1+).	C1=CC=C(C=C1)N=NC2=C(N=C(C=C2)N)N.Cl
5460822	The molecule is an optically active form of tyrosinate having L-configuration. It has a role as a fundamental metabolite. It is a conjugate base of a L-tyrosine and a L-tyrosine zwitterion. It is a conjugate acid of a L-tyrosinate(2-). It is an enantiomer of a D-tyrosinate(1-).	C1=CC(=CC=C1C[C@@H](C(=O)[O-])N)O
445408	The molecule is a methyluridine that consists of uridine bearing a single methyl substituent located at position C-5 on the uracil ring.	CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
24857881	The molecule is an azaphilone isolated from Chaetomium globosum and has been shown to exhibit inhibitory activity against the brine shrimp (Artemia salina) and Mucor miehei. It has a role as a Chaetomium metabolite. It is an azaphilone, a delta-lactone, an enone, an organochlorine compound, a tertiary alcohol and an organic heterotetracyclic compound.	C[C@@H]1[C@H](OC(=O)[C@H]2[C@@]1(O[C@]3([C@@H]2C4=COC(=CC4=C(C3=O)Cl)/C=C/[C@@H](C)[C@@H](C)O)C)O)C
643965	The molecule is a 1-phosphatidyl-1D-myo-inositol 4-phosphate in which the phosphatidyl acyl groups at positions 1 and 2 are both specified as hexadecanoyl (palmitoyl). It derives from a hexadecanoic acid. It is a conjugate acid of a 1,2-dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4-phosphate)(3-).	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)OP(=O)(O)O)O)O)OC(=O)CCCCCCCCCCCCCCC
46931145	The molecule is the conjugate base of 5-hydroxybenzimidazolylcob(I)amide arising from deprotonation of the phosphate OH. It is a conjugate base of a 5-hydroxybenzimidazolylcob(I)amide.	C/C/1=C/2\\[C@@]([C@@H](C(=N2)/C=C\\3/C([C@@H](C(=N3)/C(=C\\4/[C@]([C@H]([C@@H]([N-]4)[C@]5([C@@]([C@@H](C1=N5)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)(C)CCC(=O)NC[C@@H](C)OP(=O)([O-])O[C@@H]6[C@H](O[C@@H]([C@@H]6O)N7C=NC8=C7C=CC(=C8)O)CO)/C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N.[Co]
11860154	The molecule is the conjugate acid of salutaridinol arising from protonation of the tertiary amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a salutaridinol.	C[NH+]1CC[C@]23C=C(C(=O)C=C2[C@H]1CC4=C3C(=C(C=C4)OC)O)OC
24970705	The molecule is a tricyclic labdane diterpenoid that is an intermediate in the biosynthesis of forskolin by Coleus forskohlii. It has a role as a plant metabolite. It is a labdane diterpenoid, a malonate ester, an organic heterotricyclic compound, a tricyclic diterpenoid and a cyclic ether. It derives from a forskolin.	C[C@@]1(CC[C@@H]2[C@]3(CCCC([C@@H]3[C@H](C[C@]2(O1)C)OC(=O)CC(=O)O)(C)C)C)C=C
12574	The molecule is a nitroarene that is iodobenzene substituted at position 3 with a nitro group. It is a nitroarene and an iodoarene.	C1=CC(=CC(=C1)I)[N+](=O)[O-]
545690	The molecule is a triacylglycerol 52:0 in which the acyl groups at positions 1 and 3 are specified as octadecanoyl, while that at position 2 is specified as hexadecanoyl It has a role as a human blood serum metabolite and a Caenorhabditis elegans metabolite. It is a triacyl-sn-glycerol and a triacylglycerol 52:0.	CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
10009567	The molecule is a member of the class of tetracenomycins that is tetracenomycin C in which the hydroxyl hydrogen at position 8 is replaced by an alpha-L-rhamnosyl residue. It has a role as a bacterial metabolite. It is an alpha-L-rhamnoside, an enone, an enol ether, a cyclic ketone, a methyl ester, a monosaccharide derivative, a tetracenomycin and a tertiary alpha-hydroxy ketone.	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC3=CC4=C(C(=C3C(=C2C(=O)OC)C)O)C(=O)[C@@]5(C(=O)C=C([C@H]([C@@]5(C4=O)O)O)OC)OC)OC)OC)OC
5651756	The molecule is a monocarboxylic acid anion that is the conjugate base of N-cinnamoylglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a N-cinnamoylglycine.	C1=CC=C(C=C1)/C=C/C(=O)NCC(=O)[O-]
480787	The molecule is a member of the class of coumarins that is coumarin substituted by a methoxy group at position 5, a prenyl group at position 6, a hydroxy group at position 7 and a 2,4-dihydroxyphenyl group at position 3. It has been isolated from Glycyrrhiza uralensis. It has a role as a plant metabolite. It is a member of coumarins, an aromatic ether and a member of resorcinols. It derives from a coumarin.	CC(=CCC1=C(C=C2C(=C1OC)C=C(C(=O)O2)C3=C(C=C(C=C3)O)O)OC)C
121232664	The molecule is a divalent hydroxy polyunsaturated fatty acid that is (2E,4E,6Z,9Z)-octadecatetraenoic acid in which the two hydroxy groups are located at positions 5 and 12. A natural product found in Viola hondoensis and Viola yedoensis. It has a role as a plant metabolite. It is a divalent hydroxy polyunsaturated fatty acid, a secondary allylic alcohol, an aldehyde hydrate and a diol.	CC/C=C\\C(/C=C\\CC(C=C)O)O
6438398	The molecule is an all-trans-retinyl ester obtained by formal condensation of the carboxy group of octadecanoic acid with the hydroxy group of all-trans-retinol. It is an all-trans-retinyl ester and an octadecanoate ester. It derives from an all-trans-retinol.	CCCCCCCCCCCCCCCCCC(=O)OC/C=C(\\C)/C=C/C=C(\\C)/C=C/C1=C(CCCC1(C)C)C
6971050	The molecule is a D-alpha-amino acid zwitterion that is D-threonine in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3. It is a tautomer of a D-threonine.	C[C@H]([C@H](C(=O)[O-])[NH3+])O
6443013	The molecule is a 13-HODE in which the stereocentre at position 13 has R-configuration. It is a conjugate acid of a 13(R)-HODE(1-).	CCCCC[C@@H](/C=C/C=C\\CCCCCCCC(=O)O)O
22642043	The molecule is an aryl sulfate that is 3-hydroxypyridine in which the hydroxy hydrogen is replaced by a sulfo group. It has a role as a human xenobiotic metabolite. It is an aryl sulfate and a monohydroxypyridine. It derives from a 3-hydroxypyridine. It is a conjugate acid of a 3-hydroxypyridine sulfate(1-).	C1=CC(=CN=C1)OS(=O)(=O)O
146672236	The molecule is a phenolate anion resulting from removal of the proton from the phenolic hydroxy group of (3-chloro-2,4,6-trihydroxyphenyl)hexan-1-one that is para to the hexanoyl group. The major structure at pH 7.3. It is a conjugate base of a (3-chloro-2,4,6-trihydroxyphenyl)hexan-1-one.	CCCCCC(=O)C1=C(C(=C(C=C1O)O)Cl)[O-]
104730	The molecule is a cobalt group element atom and a metal allergen. It has a role as an epitope and a micronutrient.	[Co]
5357283	The molecule is a phenylpropanoid that is the alkyl cinnamate obtained by the formal condensation of carboy group of cinnamic acid with methanol. It has a role as a plant metabolite. It is a phenylpropanoid, a member of cinnamates and a member of guaiacols.	COC1=C(C=CC(=C1)/C=C/C(=O)OC)O
87206149	The molecule is a hydroxy fatty acid that is dodecanoic acid (lauric acid) which has undergone formal hydroxylation at position 2 and which has been dehydrogenated to introduce a double bond with Z configuration between positions 2 and 3. It is a medium-chain fatty acid, a hydroxy fatty acid, a straight-chain fatty acid, a 2-hydroxy fatty acid and a monounsaturated fatty acid. It derives from a dodecanoic acid. It is a conjugate acid of a 2-hydroxydodec-2-enoate. It is a tautomer of a 2-oxododecanoic acid.	CCCCCCCCC/C=C(/C(=O)O)\\O
5282432	The molecule is a hydrochloride resulting from the reaction of equimolar amounts of neticonazole and hydrogen chloride. An inhibitor of P450-dependent C-14alpha-demethylation of lanosterol (preventing conversion to ergosterol and inhibiting cell wall synthesis in fungi), it is used as an antifungal drug for the treatment of superficial skin infections. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal drug. It contains a neticonazole(1+).	CCCCCOC1=CC=CC=C1/C(=C\\SC)/N2C=CN=C2.Cl
9830520	The molecule is a fourth-generation cephalosporin antibiotic having (4-hydroxymethyl)imidazol-1-ylmethyl and [(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino side groups located at positions 3 and 7 respectively. It is a cephalosporin, a member of thiadiazoles and a member of hydroxylamines.	CO/N=C(/C1=CSC(=N1)N)\\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)CN4C=CC(=N)N4CCO)C(=O)O
6420241	The molecule is a fatty nitrile 18:1 obtained by formal condensation of the carboxy group of oleic acid with ammonia. It has a role as a plant metabolite. It derives from an oleic acid.	CCCCCCCC/C=C\\CCCCCCCC#N
12304609	The molecule is a sesquiterpenoid that is cedr-8(15)-ene substituted by a hydroxy group at position 9. It has a role as a plant metabolite. It is a secondary alcohol, a bridged compound and a sesquiterpenoid. It derives from a hydride of a cedrane.	C[C@H]1[C@@H]2C[C@@]2(C[C@H]1O)C(C)C
91845897	The molecule is a linear amino pentasaccharide comprising three galactose, one glucose and one N-acetylglucosamine residue (at the reducing end), linked as shown. It has a role as an epitope. It is an amino pentasaccharide and a glucosamine oligosaccharide.	CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H](OC([C@@H]([C@H]5O)O)O)CO)CO)O)NC(=O)C)CO)O)CO)O)O
72193723	The molecule is an acyl-CoA oxoanion that is the pentaanion of (S)-3-hydroxydecanedioyl-CoA, arising from deprotonation of phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is a conjugate base of a (S)-3-hydroxydecanedioyl-CoA.	CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)C[C@H](CCCCCCC(=O)[O-])O)O
13475120	The molecule is a brassinosteroid that is brassinolide carrying an additional hydroxy substituent at position 22. It has a role as a plant metabolite. It is a brassinosteroid, a 2alpha-hydroxy steroid, a 3alpha-hydroxy steroid, a 22-hydroxy steroid, a 23-hydroxy steroid and a 6-oxo steroid. It derives from a brassinolide.	C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)[C@@H]4[C@@]3(CC[C@H](C4)O)C)C)[C@H]([C@@H]([C@@H](C)C(C)C)O)O
12835430	The molecule is a phenylpropanoid that is an acetate ester of coniferol. It has a role as an allergen. It is a phenylpropanoid, a member of guaiacols and an acetate ester. It derives from a coniferol.	CC(=O)OC/C=C/C1=CC(=C(C=C1)O)OC
86289524	The molecule is a phenolate anion that is the conjugate base of 5-hydroxyxanthotoxin, obtained by deprotonation of the 5-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 5-hydroxyxanthotoxin.	COC1=C2C(=C(C3=C1OC=C3)[O-])C=CC(=O)O2
52925127	The molecule is a 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine in which the alkenyl and acyl groups are specified asas (1Z)-hexadecenyl and linoleoyl respectively. It has a role as a mouse metabolite. It derives from a linoleic acid. It is a tautomer of a 1-(1Z-hexadecenyl)-2-linoleoyl-sn-glycero-3-phosphoethanolamine zwitterion.	CCCCCCCCCCCCCC/C=C\\OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC
131953084	The molecule is a steroid glucuronide anion that is the conjugate base of calcitriol 25-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a conjugate base of a calcitriol 25-O-(beta-D-glucuronide).	C[C@H](CCCC(C)(C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)[O-])O)O)O)[C@H]2CC[C@@H]\\3[C@@]2(CCC/C3=C\\C=C/4\\C[C@H](C[C@@H](C4=C)O)O)C
42603598	The molecule is the stable isotope of magnesium with relative atomic mass 24.910023, 99.8 atom percent natural abundance and nuclear spin 3/2.	[25Mg]
16203739	The molecule is a hydrate that is the monohydrate form of irinotecan hydrochloride. Used for the prevention of delayed nausea and vomiting associated with initial and repeat courses of emetogenic cancer chemotherapy. It has a role as an antiemetic and a neurokinin-1 receptor antagonist. It contains an irinotecan hydrochloride (anhydrous).	C[C@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)OC[C@]2(CC[C@]3(CCC(=O)N3)CN2)C4=CC=CC=C4.O.Cl
9543319	The molecule is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of cis,cis-2-amino-3-(3-oxoprop-1-enyl)but-2-enedioic acid. It has a role as a human metabolite. It is a dicarboxylic acid dianion and an alpha-amino-acid anion. It is a conjugate base of a cis,cis-2-amino-3-(3-oxoprop-1-enyl)but-2-enedioic acid.	C(=C\\C(=C(/C(=O)[O-])\\N)\\C(=O)[O-])\\C=O
1865	The molecule is a pyrimidone that is 2,4-dihydroxy-5-methylpyrimidine-6(4H)-one in which the hydrogen at position 4 is substituted by a 3-hydroxypropyl group. A fungicide used for the control of powdery mildew and other diseases on a variety of crops. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor, an allergen, a xenobiotic, an environmental contaminant, an EC 1.14.13.71 [DNA (cytosine-5-)-methyltransferase] inhibitor, an antifungal agrochemical and a genotoxin. It is a pyrimidone, a tertiary alcohol and a pyrimidine fungicide. It derives from a 5-methyl-2,4-dihydroxy-6-hydroxymethylpyrimidine-6-one.	CC1=C(NC(=O)NC1=O)CCCO
11546620	The molecule is a hydroxamic acid obtained by formal condensation of the carboxy group of (1S,3R)-3-[(5-methyl-1,3,4-oxadiazol-2-yl)biphenyl-4-yl]-N-hydroxypropionic acid with the amino group of 4-[2-(morpholin-4-yl)ethyl]benzamide. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a hydroxamic acid, a member of biphenyls, a member of 1,3,4-oxadiazoles and a tertiary amino compound.	C[C@H]([C@@H](C(=O)NO)NC(=O)C1=CC=C(C=C1)C#CC2=CC=C(C=C2)CN3CCOCC3)O
124079383	The molecule is a beta-D-glucosylceramide obtained by formal condensation of the carboxy group of icosanoic acid with the amino group of beta-D-glucosyl-(1<->1')-(4E,14Z)-sphingadienine. It has a role as a marine metabolite. It derives from a sphinga-4E,14Z-dienine and an icosanoic acid.	CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCC/C=C\\CCC)O
115245	The molecule is a bile acid glycine conjugate of lithocholic acid. It has a role as a human metabolite. It derives from a lithocholic acid. It is a conjugate acid of a glycolithocholate.	C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C
135956784	The molecule is a tripeptide consisting of AcTyrGlyGly with a (4-carboxyphenyl)diazenyl group at the 3-position on the tyrosine phenyl ring. It is a tripeptide and a monoazo compound.	CC(=O)N[C@@H](CC1=CC(=C(C=C1)O)N=NC2=CC=C(C=C2)C(=O)O)C(=O)NCC(=O)NCC(=O)O
132282128	The molecule is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#12-CoA; major species at pH 7.3. It is a conjugate base of an oscr#12-CoA.	C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)([O-])[O-])O)O)O
51041098	The molecule is an sesquiterpenoid that is 1,2,3,3a,4,5,8,8a-octahydroazulene substituted by methyl groups at positions 1 and 8a and a methylidene group at position 3. It has a role as a plant metabolite. It is a sesquiterpenoid, a carbobicyclic compound and an olefinic compound.	C[C@H]1CC=C[C@@]23[C@@]1([C@@H]4[C@@H]([C@@H](O2)O[C@H]4CC3)C)C
5288076	The molecule is a anthracycline antibiotic that is produced by Streptomyces galilaeus and also has potent antineoplastic activity. It has a role as an antimicrobial agent, an antineoplastic agent and a bacterial metabolite. It is an aminoglycoside, a deoxy hexoside, an anthracycline, a monosaccharide derivative, a member of phenols, a beta-hydroxy ketone and a primary alpha-hydroxy ketone.	C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=CC4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5O)(C(=O)CO)O)N)O
5459811	The molecule is a squalene triterpenoid obtained by formal epoxidation across the 2,3 C=C bond of (2S)-2',3'-episqualene. It is a squalene triterpenoid and an epoxide. It derives from a hydride of a (2S)-2',3'-episqualene.	CC(=CCC/C(=C/CC/C(=C/CC/C=C(\\C)/CC/C=C(\\C)/CC[C@H]1C(O1)(C)C)/C)/C)C
90470232	The molecule is a hydrate that is the dihydrate form of manganese(II) chloride. It has a role as a nutraceutical. It is a hydrate, an inorganic chloride and a manganese coordination entity. It contains a manganese(II) chloride.	O.O.Cl[Mn]Cl
86289431	The molecule is a cationic sphingoid that is the conjugate acid of L-erythro-sphingosine, obtained by protonation of the primary amino function; major species at pH 7.3. It is a conjugate acid of a L-erythro-sphingosine.	CCCCCCCCCCCCC/C=C/[C@@H]([C@@H](CO)[NH3+])O
119249	The molecule is a rare earth metal cation that is the conjugate acid of samarium(0) oxide. It has a role as an Escherichia coli metabolite. It is a rare earth metal cation, a samarium oxide and a monoatomic trication.	[Sm+3]
22563	The molecule is a diamino-1,3,5-triazine that is 1,3,5-triazine-2,4-diamine substituted by a chloro group at position 6 and an isopropyl group at the amino nitrogen. It is a metabolite of the herbicide terbutylazine. It has a role as a marine xenobiotic metabolite. It is a chloro-1,3,5-triazine and a diamino-1,3,5-triazine.	CC(C)NC1=NC(=NC(=N1)N)Cl
52922491	The molecule is a phosphatidylcholine 34:2 in which the acyl groups specified at positions 1 and 2 are hexadecanoyl and (9Z,12Z)-octadecadienoyl respectively. It derives from a hexadecanoic acid and a linoleic acid.	CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC
6994839	The molecule is an alpha-amino-acid cation obtained by deprotonation of the carboxy group and protonation of the amino groups of 5(S)-hydroxy-L-lysine: major species at pH 7.3. It is an alpha-amino-acid cation and a polar amino acid zwitterion.	C(C[C@@H](C(=O)[O-])[NH3+])[C@H](C[NH3+])O
71464625	The molecule is a tetrapeptide composed of L-aspartic acid, L-leucine, L-threonine and L-serine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-aspartic acid, a L-leucine, a L-threonine and a L-serine.	CC(C)C[C@@H](C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)N
18596452	The molecule is a methyliminosine 5'-phosphate in which the methyl group is located at position 7. It is a methyliminosine 5'-phosphate and a purine ribonucleoside 5'-monophosphate.	CN1C(=O)C2=C(N=C1N)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O
121490127	The molecule is a fatty acid methyl ester resulting from the formal condensation of the carboxy group of (9S)-HPODE with methanol. It derives from a methyl linoleate and a (9S)-HPODE.	CCCCC/C=C\\C=C\\[C@@H](CCCCCCCC(=O)OC)OO
92729	The molecule is a member of the class of chromanols that is (+)-5-methyl-8-methyl-gamma-tocopherol bearing an additional hydroxy substituent at position 13'. It is a chromanol, a member of phenols and a secondary alcohol. It derives from a gamma-tocopherol.	CC1=C(C=C2CC[C@@](OC2=C1C)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O
135510207	The molecule is a monohydroxy-1,3,5-triazine that is N-amino-1,3,5-triazin-2-ol substituted by an isopropylamino group at position 6. It is a metabolite of the herbicide terbutylazine, It has a role as a marine xenobiotic metabolite. It is a diamino-1,3,5-triazine and a monohydroxy-1,3,5-triazine.	CC(C)NC1=NC(=O)NC(=N1)N
440349	The molecule is an N-acyl-L-amino acid that is the N-glutaryl derivative of L-methionine. It has a role as an Escherichia coli metabolite. It is a N-acyl-L-amino acid and a glutamic acid derivative. It derives from a L-methionine. It is a conjugate acid of a N-glutaryl-L-methioninate.	C(C[C@@H](C(=O)O)NC(=O)CCC(=O)O)CC(=O)C(=O)O
16061132	The molecule is a HEPE that consists of (5Z,8Z,11Z,14Z,16E)-icosapentaenoic in which the 18-hydroxy group has S-configuration. It has a role as an anti-inflammatory agent, a human blood serum metabolite and a human xenobiotic metabolite. It is a conjugate acid of a 18(S)-HEPE(1-). It is an enantiomer of a 18(R)-HEPE.	CCC(/C=C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O)O
44229184	The molecule is an organophosphate oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of beta-D-ManNAcA-(1->4)-alpha-D-GlcNAc-1-diphospho-ditrans,polycis-undecaprenol; major species at pH 7.3. It is a conjugate base of a beta-D-ManNAcA-(1->4)-alpha-D-GlcNAc-1-diphospho-ditrans,polycis-undecaprenol.	CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)([O-])OP(=O)([O-])O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)C(=O)[O-])O)O)NC(=O)C)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C
6570	The molecule is an enone that is but-2-ene in which the methylene hydrogen atoms have been replaced by an oxo group. It has a role as a plant metabolite. It is an enone, an alicyclic ketone and an enol.	CC(=O)C=C
52928818	The molecule is a 1,2-diacyl-sn-glycerol 3-phosphate in which the phosphatidyl acyl groups at postions 1 and 2 are specified as heptadecanoyl and myristoyl respectively. It derives from a heptadecanoic acid and a tetradecanoic acid. It is a conjugate acid of a 1-heptadecanoyl-2-myristoyl-sn-glycero-3-phosphate(2-).	CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCC
251590	The molecule is a 3-hydroxy steroid that is estriol in which the hydroxy group at position 17 has been converted into its allyl ether. It is a synthetic estrogen which has been used in the treatment of osteoporosis. It has a role as an estrogen, a bone density conservation agent and an antiparathyroid drug. It is a 16alpha-hydroxy steroid, a 17beta-hydroxy steroid, a 3-hydroxy steroid, a steroid ester and an allyl ether. It derives from an estriol.	C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)OCC=C
44140558	The molecule is the cationic form of a fluorescent dye derived from a tetrahydropyrano[2,3-g]quinoline. It has a role as a fluorochrome. It is a xanthene dye and a monocarboxylic acid.	CCNC1=CC2=C(C=C1C)C(=C3C=C(C(=[NH+]CC)C=C3O2)C)CCC(=O)O
135420630	The molecule is an oxopurine that is guanine with an oxo group at position 8. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite.	C12=C(NC(=O)N1)N=C(NC2=O)N
637090	The molecule is a but-2-enoic acid having a trans- double bond at C-2. It has a role as a metabolite and a mouse metabolite. It is a conjugate acid of a crotonate.	C/C=C/C(=O)O
16722151	The molecule is a member of the class of indolocarbazoles that is 1H,1'H-2,2'-biindole in which the nitrogens have undergone formal oxidative coupling to positions 2 and 5 of 4-(2-{[2-(2-aminoethoxy)ethoxy]ethoxy}ethyl)piperazine, the piperazine ring of which has also been formally oxidatively coupled to position 4 of 1,3,4,6,7,10-hexahydro-2H-indol-2-one. It has a role as an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor and an antineoplastic agent. It is a gamma-lactam, an organic heterooctacyclic compound, a member of piperazines, a secondary amino compound, a primary amino compound, a tertiary amino compound, a cyclic ketone and an indolocarbazole.	C[C@@]12[C@@H]([C@@H](C[C@@H](O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)NC(=O)CCOCCOCCOCCOCN)OC
91825677	The molecule is a lipid A derivative that consists of a branched nonasaccharide made up from three D-galactose residues, two N-acetyl-D-glucosamine residues, a D-glucose residue, a D-mannose residue and two L-glycero-D-manno-heptose residues (one of which is phosphoethanolamine-substituted on O-3), with linkages as shown and with a 3-deoxy-D-manno-oct-2-ulosonic acid (2-keto-3-deoxy-D-mannooctanoic acid, Kdo) residue at the reducing end connected via an alpha(2->6) linkage to a de-O-acylated lipid A. Corresponds to the de-O-acylated lipid A conjugate of the core oligosaccharide of Neisseria meningitidis. It is a member of lipid As and a tetradecanoate ester.	CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)(O)O)CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)[C@H](CO)OP(=O)(O)OCCCN)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)[C@@H](CO)O)O)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O[C@@]9(C[C@@H]([C@H]([C@@H](O9)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O[C@@]1(C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)O[C@@]1(C[C@H]([C@H]([C@H](O1)[C@@H](CO)O)O)O)C(=O)O)C(=O)O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC
440333	The molecule is a dicarboxylic acid monoamide obtained by formal condensation of one of the carboxy groups of succinic acid with the amino group of 2,6-diaminopimelic acid. It is a dicarboxylic acid monoamide, a gamma-amino acid and a non-proteinogenic alpha-amino acid. It derives from a succinic acid. It is a conjugate acid of a N-succinyl-LL-2,6-diaminopimelate(2-).	C(C[C@@H](C(=O)O)N)C[C@@H](C(=O)O)NC(=O)CCC(=O)O
52927246	The molecule is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and 9Z,12Z-octadecadienoyl (linoleoyl) respectively. It derives from a hexadecanoic acid and a 9Z,12Z-octadecadienoic acid. It is a conjugate acid of a 1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)(1-).	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC
6559	The molecule is an aliphatic nitrile that is pentanenitrile in which one of the hydrogens at position 3 has been replaced by a methyl group. It has a role as a polar aprotic solvent and a radical scavenger. It is an aliphatic nitrile and a volatile organic compound.	CC(C)C#N
91825679	The molecule is a heterodetic cyclic peptide that is an intermediate in the biosynthesis of nosiheptide by Streptomyces actuosus. It has a role as a bacterial metabolite. It is a heterodetic cyclic peptide and an azamacrocycle.	C/C=C\\1/C2=NC=C(S2)C(=O)N[C@H](C3=NC(=CS3)C(=O)N[C@H](C4=NC(=CS4)C5=C(C=CC(=N5)C6=NC(=CS6)C(=O)NC(=C)C(=O)NC(=C)C(=O)O)C7=NC(=CS7)C(=O)N[C@H](C(=O)N1)[C@@H](C)O)CSC(=O)C8=C(C9=C(C=CC=C9N8)C)C)CCC(=O)O
53239742	The molecule is a fifteen-membered glycopeptide comprising glycyl, cyclopropylalanyl, alanyl, glycyl, 4-pyridylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence.	C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CC[C@H](CN)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)NC(=O)[C@H](CC3=CC=NC=C3)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC4CC4)NC(=O)CN)O
6537198	The molecule is an indolylmethylglucosinolic acid that is 1-thio-beta-D-glucopyranose having a 2-(1H-indol-3-yl)-N-(sulfooxy)ethanimidoyl group attached to the anomeric sulfur. It is an indolylmethylglucosinolic acid and an indolyl carbohydrate. It is a conjugate acid of a glucobrassicin(1-).	C1=CC=C2C(=C1)C(=CN2)C/C(=N\\OS(=O)(=O)O)/S[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
52921890	The molecule is a resolvin that is (6Z,8E,10E,14Z,16E)-icosa-6,8,10,14,16-pentaenoic acid which is substituted at positions 5, 12 and 18 by hydroxy groups (the 5S,12R,18S stereoisomer). It has a role as an anti-inflammatory agent and a human xenobiotic metabolite. It is a nonclassic icosanoid, a long-chain fatty acid, a resolvin, a triol and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a (18S)-resolvin E1(1-).	CC[C@@H](/C=C/C=C\\C[C@H](/C=C/C=C/C=C\\[C@H](CCCC(=O)O)O)O)O
11629084	The molecule is a dimeric hydrolysable tannin in which 2 moles of potentillin monomer are linked via a dehydroglyceryl group; a plant metabolite found in several Delphinium species. It has a role as a plant metabolite. It is a hydrolysable tannin, a member of catechols, a dicarboxylic acid, a member of resorcinols and a secondary alcohol. It derives from a potentillin.	C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=C3[C@H]([C@@H](OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)O[C@H](CC5=CC(=C(C=C5)O)O)C(=O)O)O)O
129626825	The molecule is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of any S-polyprenyl-L-cysteine; major species at pH 7.3. It is an amino acid zwitterion and a S-polyprenyl-L-cysteine zwitterion. It is a tautomer of a S-polyprenyl-L-cysteine.	CC(=CCC/C(=C/CSC[C@@H](C(=O)[O-])[NH3+])/C)C
2911	The molecule is a tertiary alcohol that is butan-1-ol substituted by a cyclohexyl group at position 1, a phenyl group at position 2 and a piperidin-1-yl group at position 4. It has a role as a muscarinic antagonist, an antiemetic and an anticoronaviral agent. It is a tertiary alcohol and a member of piperidines.	C1CCN(CC1)CCC(C2CCCC2)(C3=CC=CC=C3)O
129011031	The molecule is a peptide anion obtained by deprotonation of the the three carboxy groups and protonation of the amino group of N(6)-[l-lysyl-beta-D-glutamyl]-2,4,5-trioxopentane-1,3-diamine; major species at pH 7.3. It is a conjugate base of a N(6)-[l-lysyl-beta-D-glutamyl]-2,4,5-trioxopentane-1,3-diamine.	C(CC(=O)NCCNC(=O)C[C@](CC(=O)NC[C@@H](C(=O)[O-])[NH3+])(C(=O)[O-])O)C(=O)C(=O)[O-]
8174	The molecule is a fatty alcohol that is decane substituted by a hydroxy group at position 1. It has a role as a plant metabolite. It is a fatty alcohol and a primary alcohol. It derives from a hydride of a decane.	CCCCCCCCCCO
44587217	The molecule is a steroid alkaloid that is 5alpha-pregnane substituted by a N-methylamino group at position 20 and a formyl group at position 3. Isolated from Sarcococca hookeriana, it exhibits antiplasmodial activity. It has a role as a metabolite and an antiplasmodial drug. It is a steroid alkaloid, a member of formamides and a tertiary amino compound. It derives from a hydride of a 5alpha-pregnane.	C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC=C(C4=O)NC=O)C)C)N(C)C
8316	The molecule is a naphthalenesulfonic acid that is naphthalene-2-sulfonic acid substituted by an amino group at position 7 and a hydroxy group at position 8. It has a role as a bacterial metabolite. It is an aminonaphthalene and a naphthalenesulfonic acid.	C1=CC=C2C(=C1)C(=CC(=C2N)O)S(=O)(=O)O
57339289	The molecule is an organic cation obtained by protonation of the two free amino groups of 2'-N-acetylparomamine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 2'-N-acetylparomamine.	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@@H]2[C@H](C[C@H]([C@@H]([C@H]2O)O)[NH3+])[NH3+])CO)O)O
10334284	The molecule is an organic heterotricyclic compound that is 6,7-dihydro-1H-benzo[g]isochromen-1-one substituted by hydroxy groups at positions 3, 4 and 8, a methoxy group at position 7, a methyl group at position 6 and a methylidene group at position 7. It is isolated from the endophytic fungus, Chaetomium globosum ZY-22 and exhibits cytotoxicity against human tumour cells. It has a role as a metabolite and an antineoplastic agent. It is a member of phenols, an aromatic ether, an organic heterotricyclic compound and an enone.	CC1=CC(=O)C2=C(C(=C(C3=C2C1=C(C=C3O)O)O)OC)O
9810996	The molecule is a dipeptide consisting of 2,2-dimethylhexanamide with a 3-phenylbutanoyl group attached to the amino group at the N-terminal and a 4-methoxy-4-oxobutyl group attached to the carboxy group at the C-terminal. It has a role as an apoptosis inhibitor, a caspase inhibitor, an antineoplastic agent and a neuroprotective agent. It is a dipeptide and a methyl ester.	CC(C)(C)CCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)OC
51351812	The molecule is a dicarboxylic acid dianion that results from the removal of a proton from each of the carboxylic acid groups of oxidized dinoflagellate luciferin. It is a linear tetrapyrrole anion and a dicarboxylic acid dianion. It is a conjugate base of an oxidized dinoflagellate luciferin.	CCC1=C(NC(=C1C)CC2C(=C(C(=O)N2)C)C=C)CC3=C(C4=C(N3)/C(=C\\5/[C@H]([C@@H]([C@H](N5)C(=O)[O-])C)CCC(=O)[O-])/CC4=O)C
5461136	The molecule is an organoarsenic oxoanion resulting from the removal of both protons from methylarsonous acid. It is a conjugate base of a methylarsonous acid.	C[As]([O-])[O-]
54749447	The molecule is a tricarboxylic acid trianion resulting from the deprotonation of all three carboxy groups of 4-carboxy-2-hydroxyhexa-2,4-dienedioic acid. The major species at pH 7.3. It is a conjugate base of a 4-carboxy-2-hydroxyhexa-2,4-dienedioic acid.	C(=C(/C=C(/C(=O)[O-])\\[O-])\\C(=O)[O-])\\C(=O)O
70697865	The molecule is a steroid saponin isolated from Ornithogalum thyrsoides and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a beta-D-glucoside, a 17-hydroxy steroid, an acetate ester, a benzoate ester, a cholestanoid and a steroid saponin. It derives from a 3,4,5-trimethoxybenzoic acid.	C[C@@H](C(=O)CCC(C)C)[C@]1([C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)O)O)C)C)O[C@H]8[C@@H]([C@H]([C@H](CO8)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)OC(=O)C1=CC(=C(C(=C1)OC)OC)OC)OC(=O)C)O
331383	The molecule is a 20-oxo steroid that is androst-4-en-17beta-yl propan-20-al substituted by an oxo group at position 3 and a hydroxy group at position 11. It is a 20-oxo steroid, a 3-oxo-Delta(4) steroid, an 11beta-hydroxy steroid and a 17beta-hydroxy steroid. It derives from a testosterone. It derives from a hydride of an androstane.	C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C(=O)C=O)O)C
10316307	The molecule is an imidazobenzodiazepine that is midazolam which is substituted by hydroxy groups at positions 3 and 4. It is the minor hydroxylated metabolite of the anesthetic, midazolam. It has a role as a drug metabolite, a human blood serum metabolite, a human urinary metabolite and a xenobiotic metabolite. It is an imidazobenzodiazepine, an organochlorine compound, a member of monofluorobenzenes, an aromatic primary alcohol and an organic hydroxy compound. It derives from a midazolam.	C1=CC=C(C(=C1)C2=NC(C3=CN=C(N3C4=C2C=C(C=C4)Cl)CO)O)F
11954144	The molecule is a 3-oxo Delta(4)-steroid that is testosterone in which the 1-2 joint of the A-ring is replaced by a fluoro group. A potent androgen with anabolic properties, it was used as a prohormone by bodybuilders until 2009, when it was reclassified as a Schedule III drug in the U.S. It has a role as an anabolic agent and an androgen. It is a 3-oxo-Delta(4) steroid, a 17beta-hydroxy steroid, an organofluorine compound and an anabolic androgenic steroid. It derives from a hydride of an androstane.	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)[C@@H](C[C@]34C)F
2531	The molecule is an imidazolium ion that is the conjugate acid of diazapentadene, arising from protonation of the nitrogen atom; major species at pH 7.3. It is a conjugate acid of a diazapentadene.	C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)N3C=C[N+](=C3)CC(C4=C(C=C(C=C4)Cl)Cl)OCC5=C(C=C(C=C5)Cl)Cl)Cl
6726	The molecule is a piperazine compound having methyl and diphenylmethyl groups attached to the nitrogens. It has a role as an antiemetic, a cholinergic antagonist, a central nervous system depressant and a H1-receptor antagonist. It is a member of piperazines and a tertiary amino compound.	CN1CCN(CC1)C(C2=CC=CC=C2)C3=CC=CC=C3
134814695	The molecule is a carbohydrate acid derivative anion resulting from the removal of a proton from both the phosphate group and the carboxy group of ditrans,polycis-dodecaprenyl phosphate-GalA. It derives from a ditrans,polycis-dodecaprenyl phosphate(1-). It is a conjugate base of a ditrans,polycis-dodecaprenyl phosphate-GalA.	CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)([O-])O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)C(=O)[O-])O)O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C
522689	The molecule is a metal fluoride salt with a K(+) counterion. It has a role as a fluoride salt. It contains a fluoride.	[F-].[K+]
53344620	The molecule is an N-acylpyrrolidine resulting from the formal condensation of the carboxy group of tofacitinib with the amino group of pyrrolidine. It has a role as an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor. It is a member of pyrrolidines, a member of benzimidazoles, a tertiary amino compound and a N-acylpyrrolidine. It derives from a tofacitinib.	C[C@@H]1CCN(C[C@@H]1N(C)C2=NC=NC3=C2C=CN3)C(=O)N4CCCC4
21976318	The molecule is a 3-hydroxy fatty acid anion that is the conjugate base of 3-hydroxydecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a medium-chain fatty acid anion and a 3-hydroxy fatty acid anion. It derives from a decanoate. It is a conjugate base of a 3-hydroxydecanoic acid.	CCCCCCCC(CC(=O)[O-])O
53860028	The molecule is a dipeptide obtained by formal condensation of the carboxy group of L-proline with the amino group of L-threonine. It derives from a L-proline and a L-threonine.	C[C@H]([C@@H](C(=O)O)NC(=O)[C@@H]1CCCN1)O
70698333	The molecule is a pentacyclic triterpenoid that is olean-12-ene substituted by a hydroxy group at position 3, an oxo group at position 11 and a formyl group at position 30. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a cyclic terpene ketone and an aldehyde. It derives from a hydride of an oleanane.	C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)(C)C=O
25203302	The molecule is a hydroxybenzoate that is the dianion of 3,5-dibromo-4-hydroxybenzoic acid. It is a hydroxybenzoate and a dibromobenzene. It is a conjugate base of a 3,5-dibromo-4-hydroxybenzoic acid.	C1=C(C=C(C(=C1Br)[O-])Br)C(=O)[O-]
5941539	The molecule is a hydroxynitrile that is 4-hydroxy-3-isopropylphenylacetonitrile in which a hydrogen attached to the nitrile carbon has been replaced by a 2-phenylbutanamido group. It is a cell-permeable inhibitor of actin assembly mediated by actin-related protein Arp2/3 complex which works by binding to Arp2/3 complex, stabilising the inactive state of the complex and preventing its movement into the active conformation. It is a hydroxynitrile, a monocarboxylic acid amide and a member of benzyl alcohols.	CC(C)C1=CC(=CC(=C1O)C(C)C)/C=C(\\C#N)/C(=O)NCCCC2=CC=CC=C2
5280891	The molecule is a thromboxane B that is thromboxane B2 in which the cyclopentenone ring has been reduced to the corresponding carbonyl group. It has a role as a metabolite. It is a thromboxanes B and a gamma-lactone. It derives from a thromboxane B2.	CCCCC[C@@H](/C=C/[C@@H]1[C@H]([C@H](CC(=O)O1)O)C/C=C\\CCCC(=O)O)O
70698002	The molecule is a pentacyclic triterpenoid that is lup-20(29)-en-28-oic acid substituted by hydroxy groups at positions 2, 3 and 23 (the 2alpha,3beta stereoisomer). It has been isolated from the leaves of Breynia fruticosa. It has a role as a plant metabolite. It is a pentacyclic triterpenoid and a hydroxy monocarboxylic acid. It derives from a hydride of a lupane.	CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)C)C(=O)O
6440428	The molecule is a long chain fatty alcohol that is tetradecanol containing a double bond located at position 13 (the Z-geoisomer). It has a role as a nonionic surfactant. It is a long-chain primary fatty alcohol and a fatty alcohol 14:1.	CCCC/C=C\\CCCCCCCCCCCCO
53239710	The molecule is a doubly-charged organophosphate oxoanion resulting from the removal of two protons from the phosphate group of undecaprenyl diphosphate and from the carboxy group of the 2,3-diacetamido-2,3-dideoxy-beta-D-mannosyl-(1->3)-N-acetyl-D-fucosamine moiety. The major species at pH 7.3. It is a conjugate base of an undecaprenyl diphosphate and a 2,3-diacetamido-2,3-dideoxy-beta-D-mannosyl-(1->3)-N-acetyl-D-fucosamine undecaprenyl diphosphate.	C[C@@H]1[C@@H]([C@@H]([C@H](C(O1)OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)NC(=O)C)O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)C(=O)[O-])O)NC(=O)C)NC(=O)C)O
70679075	The molecule is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 18 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.	CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O
5281671	The molecule is a furochromene that is 8,9-dihydro-4H-furo[2,3-h]chromen-4-one substituted by a 2,4-dihydroxyphenyl group at position 2, a hydroxy group at position 5, methyl groups at positions 8, 9 and 9 and a prenyl group at position 3. It has been isolated from the twigs of Morus nigra and has been found to promote adipogenesis. It has a role as a metabolite and a plant metabolite. It is an extended flavonoid, a furochromene and a trihydroxyflavone.	CC(=CCC1=C(OC2=C(C1=O)C(=CC3=C2C=CC(O3)(C)C)O)C4=C(C=C(C=C4)O)O)C
86289120	The molecule is a 6-sulfo-D-quinovose (6-deoxy-6-sulfo-D-glucopyranose) that has alpha configuration at the anomeric centre. It is a conjugate acid of a 6-sulfo-alpha-D-quinovose(1-).	C([C@@H]1[C@H]([C@@H](C(O1)(CO)O)O)O)S(=O)(=O)O
13633097	The molecule is a 2-(2,4-dimethylthiophen-3-yl)-N-(1-methoxypropan-2-yl)-2-chloroacetamide that has S configuration. It has a role as a (methoxyimino)acetate oxidation product, a xenobiotic and an environmental contaminant. It is an enantiomer of a (R)-metamifop.	CC1=CSC(=C1N([C@@H](C)COC)C(=O)CCl)C
10105842	The molecule is a L-histidine derivative that is ergothioneine in which the thiol hydrogen has been replaced by a methyl group. It is an amino-acid betaine and a L-histidine derivative. It derives from an ergothioneine.	C[N+](C)(C)[C@@H](CC1=CN=C(N1)SC)C(=O)[O-]
5018	The molecule is a member of the class of tricyclic antidepressants that is N-methyl-1-phenyl-1H-propylindole which is substituted at positions 2, 3, and 6 by phenyl, hydroxy, and chloro groups, respectively. It has a role as an antidepressant, an environmental contaminant and a xenobiotic. It is a member of phenols, a member of monochlorobenzenes, a tertiary alcohol and a tricyclic antidepressant.	CN1CCC2=CC(=C(C=C2C(C1)C3=CC=CC=C3)O)Cl
70678902	The molecule is an alpha-D-Galp-(1->3')-1,2-diacylglycerol in which the acyl groups at positions 1 and 2 are palmitoyl (hexadecanoyl) and cis-vaccenoyl [(11Z)-octadec-11-enoyl] respectively. It has a role as a Streptococcus pneumoniae metabolite.	CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC(=O)CCCCCCCCC/C=C\\CCCCCC
10465927	The molecule is a tripeptide composed of one glycine and two L-alanine units joined by peptide linkages. It has a role as a metabolite. It derives from a glycine and a L-alanine.	C[C@@H](C(=O)N[C@@H](C)C(=O)O)NC(=O)CN
3858	The molecule is a dicarboxylic acid that is adipic acid substituted at position 3 by a phenyl group. It has a role as a metabolite. It derives from an adipic acid.	C1=CC=C(C=C1)CC(CC(=O)O)C(=O)O
11953899	The molecule is a disaccharide derivative that is 6-O-beta-D-glucopyranosyl-beta-D-galactopyranose having a 4-hydroxy-3-phenylbut-2-enoyl group at the anomeric position and a (2E)-3-(4-hydroxyphenyl)prop-2-enoyl group at the 6-position. It is isolated from the cyanogenic achenes of Anthemis altissima and exhibits inhibitory activity against COX-1 and COX-2. It has a role as a cyclooxygenase 1 inhibitor, a cyclooxygenase 2 inhibitor and a plant metabolite. It is a disaccharide derivative, a beta-D-glucoside and a nitrile. It derives from a trans-cinnamic acid.	C1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@H](C#N)C3=CC=CC=C3)O)O)O)O)O)OC(=O)/C=C/C4=CC=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
23706902	The molecule is an organic sodium salt that is the monosodium salt of eurysterol B sulfonic acid. Isolated from an undescribed marine sponge of the genus Euryspongia collected in Palau, it is cytotoxic and exhibits antifungal activity against both amphotericin B-resistant and wild-type strains of Candida albicans. It has a role as a metabolite, an antifungal agent and an antineoplastic agent. It contains a eurysterol B(1-).	C[C@H](/C=C/CC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@@]24C[C@H]([C@@]5([C@@]3(CC[C@@H](C5)OS(=O)(=O)[O-])CO4)O)O)C.[Na+]
70679234	The molecule is conjugate base of 2-(3-hydroxypropyl)naphthalene-1,4-dione arising from deprotonation of the enol function. It is a conjugate base of a 2-(3-hydroxypropyl)naphthalene-1,4-dione.	C1=CC=C2C(=C1)C(=C(C(=O)C2=O)CCO)[O-]
12309527	The molecule is a 3beta-hydroxy steroid that is 3beta-hydroxy-5beta-cardanolide carrying two additional hydroxy substituents at the 12beta- and 14beta-positions. It has a role as a plant metabolite. It is a 3beta-hydroxy steroid, a 14beta-hydroxy steroid and a 12beta-hydroxy steroid. It derives from a hydride of a 5beta-cardanolide.	C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2C[C@H]([C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O)O
5320946	The molecule is a monomethoxyflavone that is the 5-methyl ether derivative of kaempferol. It has a role as a metabolite and an antioxidant. It is a tetrahydroxyflavone, a 7-hydroxyflavonol and a monomethoxyflavone. It derives from a kaempferol.	COC1=CC(=C2C(=C1)OC(=C(C2=O)O)C3=CC=C(C=C3)O)O
90658487	The molecule is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-oxo-23,24-bisnorchol-4-en-22-oyl-CoA; major species at pH 7.3. It is a conjugate base of a 3-oxo-23,24-bisnorchol-4-en-22-oyl-CoA.	C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]5[C@H]([C@H]([C@@H](O5)N6C=NC7=C(N=CN=C76)N)O)OP(=O)([O-])[O-])O
25113191	The molecule is a fatty acyl-AMP(1-) obtained by deprotonation of the phosphate OH group of dodecanoyl-AMP; major species at pH 7.3. It is a saturated fatty acyl-AMP(1-) and a long-chain fatty acyl-AMP(1-). It is a conjugate base of a dodecanoyl-AMP.	CCCCCCCCCCCC(=O)OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O
6436173	The molecule is a member of the class of rifamycins that is rifamycin SV in which the hydroxy group at position 2 of the 1,4-naphthoquinone moiety has undergone formal condensation with the carboxy group of acetic acid to afford the corresponding acetate ester. It has a role as a bacterial metabolite. It is a member of rifamycins, a naphthoquinone, an acetate ester, a member of phenols, a cyclic ketone and a tertiary alpha-hydroxy ketone. It derives from a rifamycin SV. It is a conjugate acid of a rifamycin SV acetate(1-).	C[C@H]1/C=C/C=C(\\C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)O[C@@](C4=O)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C5=C2N6C=CC(=CC6=N5)C)O)/C
97142	The molecule is a tetramethoxyflavone that is the tetra-O-methyl derivative of quercetin. It is isolated from the leaves of Ginkgo biloba and has been shown to exhibit antioxidant activity. It has a role as an antioxidant and a plant metabolite. It is a tetramethoxyflavone, a monohydroxyflavone and a member of flavonols. It derives from a quercetin.	COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C=C3OC)OC)O)OC
136041719	The molecule is an organic cation that is the pentacation of streptothricin D acid, arising from protonation of the five amino groups and deprotonation of the carboxylic acid group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a streptothricin D acid.	C(C[C@@H](CC(=O)NCCC[C@@H](CC(=O)NCCC[C@@H](CC(=O)N[C@@H]1[C@@H]([C@H]([C@H](O[C@H]1NC2=[NH+][C@@H]([C@H](N2)[C@@H](C[NH3+])O)C(=O)[O-])CO)OC(=O)N)O)[NH3+])[NH3+])[NH3+])C[NH3+]
72193820	The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,19Z,22Z,25Z,28Z)-3-hydroxytetratriacontatetraenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (3R,19Z,22Z,25Z,28Z)-3-hydroxytetratriacontatetraenoyl-CoA(4-).	CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O
761520	The molecule is a pyridine that is pyridin-2-ylmethyl Thioether in which the thiol hydrogen is replaced by a 4-methoxyphenyl group. It has a role as a VEGF activator. It is an aromatic ether and a pyridinium salt. It contains a GS4012 free base(1+).	COC1=CC=C(C=C1)SCCC2=CC=NC=C2
2723810	The molecule is the sodium salt of formic acid. It has a role as a flavouring agent and an anticoagulant. It derives from a formic acid.	C(=O)[O-].[Na+]
91819816	The molecule is an acyl-CoA oxoanion that is the pentaanion of (R)-2-hydroxyglutaryl-CoA, arising from deprotonation of phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is a conjugate base of a (R)-2-hydroxyglutaryl-CoA.	CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)[C@@H](CCC(=O)[O-])O)O
440236	The molecule is the N(alpha)-acetyl derivative of L-gamma-glutamyl phosphate It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a N-acetyl-L-amino acid and an aminoacyl phosphate. It derives from a L-gamma-glutamyl phosphate. It is a conjugate acid of a N-acetyl-L-gamma-glutamyl phosphate(3-).	CC(=O)N[C@@H](CCC(=O)OP(=O)(O)O)C(=O)O
86583397	The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 2-epi-5-epi-valiolone 7-phosphate; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a 2-epi-5-epi-valiolone 7-phosphate.	C1C(=O)[C@H]([C@H]([C@@H]([C@@]1(COP(=O)([O-])[O-])O)O)O)O
9875401	The molecule is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 4-chloro-1,3-thiazol-2-acetic acid with the primary amino group of (5S)-5-amino-4-oxo-1,3-oxazolidin-3-yl-1,3-thiazolidin-2-one. A synthetic antifungal agent used for topical treatment of onychomycosis (fungal infection of the toenails and fingernails). It has a role as an antifungal drug. It is a member of 1,3-thiazolidines, an organochlorine compound, an oxazolidinone, an aromatic amide and a monocarboxylic acid amide.	C1COCC(=O)N1C2=CC=C(C=C2)N3C[C@@H](OC3=O)CNC(=O)C4=CC=C(S4)Cl
440834	The molecule is a flavan-3,3',4,4',5,5',7-heptol that has (2S)-configuration. It has a role as a plant metabolite. It is an enantiomer of a (-)-flavan-3,3',4,4',5,5',7-heptol.	C1[C@H](OC2=CC(=CC(=C2C1O)O)O)C3=CC(=C(C=C3)O)O
86289455	The molecule is a polyunsaturated fatty acid anion that is the conjugate base of 12(S)-HPE(8,10,14)TrE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from an all-cis-icosa-8,11,14-trienoate. It is a conjugate base of a 12(S)-HPE(8,10,14)TrE.	CCCCC/C=C\\C[C@@H](/C=C/C=C\\CCCCCCC(=O)[O-])OO
5353	The molecule is a member of the class of imidazopyridines that is imidazo[1,2-a]pyridine substituted at position 2 by a 4-methoxy-3-methylsulfinylphenyl group. It is a metabolite of the drug sulindac. It has a role as a marine xenobiotic metabolite. It is a sulfoxide, an aromatic ether and an imidazopyridine.	COC1=C(C=CC(=C1)S(=O)C)C2=NC3=C(N2)C=CC=N3
5283468	The molecule is a 1-monoglyceride resulting from the formal condensation of the carboxy group of oleic acid with one of the primary hydroxy groups of glycerol. It has a role as a plant metabolite and an antiviral agent. It derives from an oleic acid.	CCCCCCCC/C=C\\CCCCCCCC(=O)OCC(CO)O
69602	The molecule is an N-acylamine that is histamine in which one of the hydrogens attached to the primary amino group is replaced by an acetyl group. It has a role as a metabolite and a histamine agonist. It is a member of imidazoles and a N-acylamine. It derives from a histamine.	CC(=O)NCCC1=CN=CN1
441005	The molecule is a carbobicyclic compound and sesquiterpene that is 1,6-dimethyl-4-(propan-2-yl)naphthalene in which the naphthalene ring has been hydrogenated at the 1, 2, 3, 4, 4a and 7 positions (the 1S,4R,4aS diastereoisomer). It has a role as a volatile oil component and a plant metabolite. It is a sesquiterpene and a carbobicyclic compound.	CC1=C[C@H]2[C@@H](CCC(=C2CC1)C)C(C)C
5707	The molecule is a thiazine that is 4,5-dihydro-1,3-thiazine in which the hydrogen attached to the nitrogen is substituted by a 2-(2,6-dimethylphenyl)ethyl group. It is used as its hydrochloride salt as a sedative, analgesic, and muscle relaxant in veterinary medicine. It has a role as an alpha-adrenergic agonist, an analgesic, an emetic, a muscle relaxant and a sedative. It is a member of thiazines and a tertiary amino compound. It is a conjugate base of a xylazine(1+).	CC1=C(C(=CC=C1)C)NC2=NCCCS2
133052557	The molecule is an acetate ester obtained by the formal condensation of the hydroxy group of 2-hydroxy-1-phenylpropanoic acid with acetic acid. It is an acetate ester and a member of benzoic acids.	CCCCCCCCCCCCCCCC1=CC(=C(C=C1)C(=O)O)OC(=O)C
45480588	The molecule is a glycopeptidolipid antigen from clinically prominent members of the Mycobacterium avium serocomplex. It has a role as an antigen.	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(CC(=O)N[C@H](CC1=CC=CC=C1)C(=O)N[C@H]([C@@H](C)OC2[C@@H]([C@@H]([C@@H]([C@@H](O2)C)O)O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O[C@H]4[C@H]([C@@H]([C@@H]([C@@H](O4)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O[C@H]6[C@H]([C@@H]([C@@H]([C@@H](O6)C)OC(=O)C)OC)OC)O)O)OC)OC)O)C(=O)N[C@H](C)C(=O)N[C@@H](C)COC7[C@@H]([C@@H]([C@H]([C@@H](O7)C)OC)OC)O)O
10400369	The molecule is a D-fructofuranose 1-phosphate with a beta-configuration at the anomeric position. It has a role as a mouse metabolite. It derives from a beta-D-fructofuranose. It is a conjugate acid of a beta-D-fructofuranose 1-phosphate(2-).	C([C@@H]1[C@H]([C@@H]([C@](O1)(COP(=O)(O)O)O)O)O)O
21625899	The molecule is a tetracyclic triterpenoid isolated from Aglaia abbreviata. It has a role as a plant metabolite. It is a tetracyclic triterpenoid, a member of oxolanes and a diol. It derives from a hydride of a dammarane.	C[C@@]12CC[C@@H]([C@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)O)C)C)[C@@]5(CC[C@H](O5)C(C)(C)O)C
24778881	The molecule is a phosphatidylcholine 42:1 in which the acyl groups specified at positions 1 and 2 are octadecanoyl and (15Z)-tetracosenoyl respectively. It derives from an octadecanoic acid and a (15Z)-tetracosenoic acid.	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC/C=C\\CCCCCCCC
213043	The molecule is a member of the class of pyrimidines that is pyrimidine which is substituted at position 5 by a 2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-ylmethyl group and at positions 2 and 4 by amino groups. It is a member of chromenes, a member of pyrimidines, a member of cyclopropanes and a primary amino compound.	COC1=C(C2=C(C=CC(O2)C3CC3)C(=C1)CC4=CN=C(N=C4N)N)OC
10447175	The molecule is a HOTrE consisting of (10E,12Z,15Z)-octadecatrienoic acid in which the 9-hydroxy group has S-configuration. It has a role as a plant metabolite. It is a conjugate acid of a 9-HOTrE(1-).	CC/C=C\\C/C=C\\C=C\\C(CCCCCCCC(=O)O)O
5270765	The molecule is an alkaloid that is manzamine C with a hydroxy substituent at position 6. Isolated from Haliclona and Acanthostrongylophora, it exhibits inhibitory activity against Glycogen Synthase Kinase-3 (EC 2.7.11.26). It has a role as a metabolite and an EC 2.7.11.26 (tau-protein kinase) inhibitor. It is a member of beta-carbolines, an alkaloid and a member of isoquinolines. It derives from a manzamine C.	C1CCN2CC[C@H]3C(=C[C@@](CC/C=C\\C1)([C@H]4[C@]3(C2)C[C@H]/5N4CCCC/C=C5)O)C6=NC=CC7=C6NC8=C7C=CC=C8O
49866464	The molecule is a purine ribonucleoside 5'-monophosphate. It has a role as a Saccharomyces cerevisiae metabolite. It derives from an adenosine 5'-monophosphate. It is a conjugate acid of a N(6)-methyl-5'-AMP(3-).	CC1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
6736	The molecule is a member of the class of indoles that is indole substituted by a methyl group at position 5. It has a role as a plant metabolite.	CC1=CNC2=CC=CC=C12
53354908	The molecule is a dimethoxyflavanone that is flavanone substituted by methoxy groups at positions 5 and 7 and hydroxy groups at positions 3 and 6 respectively (the 2S,3S-stereoisomer). It has a role as a plant metabolite. It is a dimethoxyflavanone, a dihydroxyflavanone and a secondary alpha-hydroxy ketone.	COC1=C(C2=C(C=C1O)O[C@@H]([C@H](C2=O)O)C3=CC=CC=C3)OC
54675756	The molecule is a 2-hydroxydicarboxylic acid that is muconic acid substituted at position 2 by a hydroxy group. It is a 2-hydroxydicarboxylic acid and a muconic semialdehyde. It derives from a muconic acid. It is a conjugate acid of a (2E,4Z)-2-hydroxymuconate(2-).	C(=C\\C(=O)O)\\C=C(/C(=O)O)\\O
18618641	The molecule is a hydrate that is the dihydrate form of vanadyl sulfate. It is a hydrate, a vanadium coordination entity and a metal sulfate. It contains a vanadyl sulfate.	O.O.O.[O-]S(=O)(=O)[O-].O=[V+2]
146026564	The molecule is a peptide cation obtained from the deprotonation of the carboxy groups of L-alpha-glutamyl and L-leucine residues, and protonation of the side chains of L-lysyl and L-arginyl residues of neurotensin. It is the major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a neurotensin.	CC[C@H](C)[C@@H](C(=O)[O-])NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC[NH+]=C(N)N)NC(=O)[C@H](CCC[NH+]=C(N)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]5CCC(=O)N5
49859698	The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (5Z,11Z,14Z)-icosatrienoic acid. It is a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (5Z,11Z,14Z)-icosatrienoyl-CoA(4-).	CCCCC/C=C\\C/C=C\\CCCC/C=C\\CCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
45480624	The molecule is an octasaccharide derivative consisting of a linear hexasaccharide of alpha-sialyl, beta-D-galactose, N-acetyl-beta-D-glucosamine, alpha-D-mannose, beta-D-mannose and N-acetyl-beta-D-glucosamine residues linked sequentially (2->3), (1->4), (1->3), (1->3), (1->4) and (1->4), to the beta-D-mannose residue of which is (1->6)-linked a beta-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-alpha-D-mannosyl tetrasaccharide branch and to the reducing end N-acetyl-beta-D-glucosamine residue of which is (1->6)-linked an alpha-L-fucosyl residue and in which the hydroxy group at position 4 of the galactose residue proximal to the reducing end is substituted by a 2-aminoethoxyphosphoryl group. It is a octasaccharide derivative and a glycoside.	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@H]2[C@H]([C@@H]([C@H](O[C@@H]2O[C@@H]3[C@@H]([C@H](O[C@@H]([C@H]3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O)NC(=O)C)O)O)O)[C@H](CO)O)O[C@@H]8[C@@H](C[C@@](O[C@@H]8[C@@H](CO)O)(C(=O)O)O)O)O)[C@H](CO)O)O)OP(=O)(O)OCCN)CO)O)O
70680319	The molecule is a branched amino octasaccharide that is an undecasaccharide derivative in which two alpha-D-Gal-(1->3)-[alpha-D-Gal-(1->4)]-beta-D-GlcNAc-(1->4)-alpha-D-Man tetrasaccharide units are linked (1->3) and (1->6) to the mannosyl residue of a beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc trisaccharide. It is an amino octasaccharide and a glucosamine oligosaccharide.	C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)NC(=O)C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)NC(=O)C)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)NC(=O)C)O)O)NC(=O)C)O)O)O
91851125	The molecule is an amino trisaccharide consisting of alpha-L-fucose, 3-O-methyl-beta-D-galactose and N-acetyl-D-glucosamine residues joined by sequential (1->2)- and (1->4)-linkages. It is an amino trisaccharide and a glucosamine oligosaccharide.	C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H](OC([C@@H]([C@H]3O)NC(=O)C)O)CO)CO)O)OC)O)O)O
25203591	The molecule is dicarboxylate anion of 4-carboxy-2-hydroxymuconate semialdehyde hemiacetal. It is a conjugate base of a 4-carboxy-2-hydroxymuconate semialdehyde hemiacetal.	C1=C(C=C(OC1O)C(=O)[O-])C(=O)[O-]
594	The molecule is an alpha-amino acid that is alanine in which one of the methyl hydrogens is replaced by a mercapto group. It has a role as a human metabolite, an EC 4.3.1.3 (histidine ammonia-lyase) inhibitor, a Daphnia magna metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is an alpha-amino acid, a thiol, a monocarboxylic acid, a proteinogenic amino acid, a cysteine derivative and a non-proteinogenic alpha-amino acid. It is a conjugate base of a cysteinium. It is a conjugate acid of a cysteinate(1-). It is a tautomer of a cysteine zwitterion.	C(C(C(=O)O)N)S
485851	The molecule is a tetracyclic diterpenoid consisting of sordaricin in which the hydroxy hydrogen has been replaced by a 6-deoxy-beta-D-altropyranosyl group. It is a tetracyclic diterpenoid, a monosaccharide derivative, a glycoside, an aldehyde, a bridged compound and a 3-oxo monocarboxylic acid. It derives from a sordaricin. It is a conjugate acid of a 4'-O-demethylsordarin(1-).	C[C@@H]1CC[C@@H]2[C@@H]1C[C@@]3([C@@H]4C[C@]2([C@]3(C(=C4)C(C)C)C(=O)O)C=O)CO[C@H]5[C@H]([C@@H]([C@@H]([C@H](O5)C)OC)O)O
121225529	The molecule is a polyprenyl glycosyl diphosphate having eleven prenyl units and with 4-O-[(2R)-1-glycerylphosphono]--N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosamine as the glycosyl fragment. It is a conjugate acid of a 4-O-[(2R)-1-glycerylphosphonato]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphate(3-).	CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)(O)OP(=O)(O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)OP(=O)(O)OC[C@@H](CO)O)O)NC(=O)C)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C
170404	The molecule is an organic heterobicyclic compound that is 1H-indole which has been dehydrogenated to introduce a double bond between positions 2 and 3. It is an organic heterobicyclic compound and an olefinic compound.	C=C1C=NC2=CC=CC=C12
6428178	The molecule is a member of the class of thiophenes that is thiophene in which the hydrogens at positions 2 and 3 have been replaced by a benzene and benzene-diyl groups, respectively. It is a member of thiophenes, an ortho-fused polycyclic arene and a member of benzenes.	C1=CC=C2C=C3C=C4C(=CC3=CC2=C1)C5=CC=CC=C5S4
11794029	The molecule is a naphthofuran that is naphtho[2,3-b]furan-4,9-dione substituted by a hydroxy group at position 5, a 1-hydroxyethyl group at position 2 and a 2-methylbutan-2-yl group at position 7 (the S stereoisomer). Isolated from Tabebuia impetiginosa and Kigelia pinnata, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a naphthofuran, a member of phenols, a secondary alcohol and a member of p-quinones.	CC[C@@H](C)C1=CC(=O)C2=C(O1)C3=C(C=C2CO)C(=O)C4=C(C3=O)C(=CC=C4)O
126843499	The molecule is the D-enantiomer of 5-phospho-1,4-lactone. It derives from a D-arabinono-1,4-lactone. It is a conjugate acid of a D-arabino-1,4-lactone-5-phosphate(2-).	C([C@@H]1[C@@H]([C@H](C(=O)O1)O)O)OP(=O)(O)O
92389	The molecule is a member of the class of aminochlorobenzenes that is 2-nitroaniline in which the hydrogen at position 4 is replaced by a phenoxy group. A fungicide with protectant and curative properties, it is used for the control of powdery mildew, scab, and other diseases in the cultivation of grapes and other fruit, vegetables, and ornamentals. It is also used as a soil fumigant for the control of various diseases caused by soil-borne fungi. It has a role as a xenobiotic, an environmental contaminant, an antifungal agrochemical and a nitrification inhibitor. It is an aromatic ether, a member of aminochlorobenzenes and a C-nitro compound.	C1=CC=C(C=C1)OC2=C(C(=C(C=C2)[N+](=O)[O-])N)Cl
51351667	The molecule is a methyl glycoside comprising methyl beta-D-galactoside having a 15-(ethyldisulfanyl)pentadecanoyl group attached at the 6-position. It is a beta-D-galactoside, a monosaccharide derivative and an organic disulfide.	CCSSCCCCCCCCCCCCCCC(=O)OC[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC)O)O)O
51351799	The molecule is the cyclic tetrapyrrole anion that is ferroheme c protonated to pH 7.3. It is a conjugate base of a ferroheme c.	CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C(C)S)C)C(C)S)C)C(=C3CCC(=O)[O-])C)CCC(=O)[O-].[Fe]
51351700	The molecule is a dolichyl diphosphooligosaccharide in which the oligosaccharide moiety is the Man8GlcNAc2 branched decasaccharide alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc. It is a conjugate acid of an alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)(2-).	CC(CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)CCOP(=O)(O)OP(=O)(O)OC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)NC(=O)C)O)NC(=O)C
25127112	The molecule is a phosphate salt obtained by reaction of equimolar amounts of telombine and phosphoric acid. Used for the treatment of patients with intermediate or high-risk myelofibrosis, including primary myelofibrosis, post-polycythemia vera myelofibrosis and post-essential thrombocythemia myelofibrosis. It has a role as an antineoplastic agent and an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor. It contains a telombine.	C1CCC(C1)[C@@H](CC#N)N2C=C(C=N2)C3=C4C=CNC4=NC=N3.OP(=O)(O)O
7918	The molecule is an acetate ester obtained by the formal condensation of acetic acid with acetaldehyde. It has a role as a mouse metabolite. It is an acetate ester and a member of acetals. It derives from an acetic acid and an acetaldehyde.	CC(=O)OC(=O)C
24792125	The molecule is an N-acylpiperidine obtained by formal condensation of the carboxy group of 5-[(2-trifluoromethylphenoxy)methyl]-1,2-oxazole-3-carboxylic acid with the secondary amino group of 4-(pyridin-4-yl)piperidine. It has a role as a P450 inhibitor. It is a N-acylpiperidine, an aromatic amide, an aromatic ether, a member of isoxazoles, a member of pyridines and a member of (trifluoromethyl)benzenes.	C1CN(CCC1C2=CC=NC=C2)C(=O)C3=NOC(=C3)COC4=CC=CC(=C4)C(F)(F)F
47472	The molecule is a member of the class of imidazoles that carries a 2-(2,4-dichlorophenyl)-2-{[(4-chlorobenzyl)sulfanyl]methyl}ethyl group at position 1. An antifungal agent, it is used (as its nitrate salt) in gynaecology for treatment of vulvovaginal infections caused by Candida species, particularly Candida albicans. It has a role as an antiinfective agent, an environmental contaminant and a xenobiotic. It is a member of imidazoles, a dichlorobenzene, an aryl sulfide, a conazole antifungal drug and an imidazole antifungal drug. It is a conjugate base of a butoconazole(1+).	C1=CC(=C(C(=C1)Cl)SC(CCC2=CC=C(C=C2)Cl)CN3C=CN=C3)Cl
4474580	The molecule is a tricarboxylic acid amide that is the N(alpha)-succinyl derivative of lysine. It is a tricarboxylic acid amide and a N-acyl-amino acid. It derives from a succinic acid.	C(CC(C(=O)O)NC(CCC(=O)O)C(=O)O)CN
3081970	The molecule is a hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of lactic acid. It is a hydroxy fatty acyl-CoA and a 2-hydroxy fatty acyl-CoA. It derives from a coenzyme A and a rac-lactic acid. It is a conjugate acid of a lactoyl-CoA(4-).	CC(C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O
53262295	The molecule is the hydrochloride salt of (S)-ropivacaine. It has a role as a local anaesthetic. It contains a (S)-ropivacaine(1+).	CCC[NH+]1CCCC[C@H]1C(=O)NC2=C(C=CC=C2C)C.[Cl-]
11883	The molecule is a dinitrotoluene in which the methyl group is meta to one of the nitro groups and para to the other. It is the least common isomer of dinitrotoluene.	CC1=CC(=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]
12009	The molecule is a member of the class of uracils that is uracil in which the hydrogen at position 5 is replaced by a methyl group. It has a role as a metabolite. It derives from a uracil.	CN1C=CC(=O)NC1=O
4383090	The molecule is a methyl-branched fatty acid that is nonadecanoic acid substituted by a methyl group at position 2. It has a role as a bacterial metabolite. It is a branched-chain saturated fatty acid, a methyl-branched fatty acid and a long-chain fatty acid. It derives from a nonadecanoic acid.	CC(C)CCCCCCCCCCCCCCCCC(=O)O
91819843	The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 4-methylpent-2-enoic acid. It is a long-chain fatty acyl-CoA, a methyl-branched fatty acyl-CoA, an 11,12-saturated fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of a 4-methylpent-2-enoyl-CoA(4-).	CC(C)/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
66633409	The molecule is an aryl sulfate that is chavicol in which the phenolic hydrogen has been replaced by a sulfo group. It derives from a chavicol. It is a conjugate acid of a chavicol sulfate(1-).	C=CCC1=CC=C(C=C1)OS(=O)(=O)O
4095	The molecule is a methyl ketone that is butan-2-one substituted by a benzyl and phenyl group at position 1, a methyl group at position 3 and a dimethylamino group at position 4. It is a methyl ketone and a tertiary amino compound.	CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2
20846129	The molecule is a ketoaldonic acid that is pentanoic acid carrying oxo- and hydroxy substituents at positions 2 and 3 respectively. It is a 2-oxo monocarboxylic acid, a 3-hydroxy monocarboxylic acid, a ketoaldonic acid, an oxo fatty acid and a hydroxy fatty acid. It derives from a valeric acid. It is a conjugate acid of a (S)-3-hydroxy-3-methyl-2-oxopentanoate.	CC[C@@](C)(C(=O)C(=O)O)O
441321	The molecule is a member of the class of hydroxyfluorenes that is 9H-fluorene substituted by hydroxy groups at positions 4 and 5. It has a role as a mouse metabolite.	C1C2=CC=CC=C2C3=C1C(=C(C=C3)O)O
5702546	The molecule is a daphnane-type orthoester diterpene with potential cholesterol-lowering activity, found exclusively in plants of the family Thymelaeaceae. It has a role as a plant metabolite. It is a diterpene alkaloid, an ortho ester, an epoxide, a benzoate ester, a member of phenols and a tertiary alpha-hydroxy ketone. It derives from a daphnane.	C[C@@H]1C[C@]2([C@H]3[C@H]4[C@]1([C@@H]5C=C(C(=O)[C@]5(CC(=C4)COC(=O)CC6=CC(=C(C=C6)O)OC)O)C)O[C@](O3)(O2)CC7=CC=CC=C7)C(=C)C
643966	The molecule is a 1-phosphatidyl-1D-myo-inositol 4-phosphate in which both phosphatidyl acyl groups are specified as palmitoyl (hexadecanoyl). It is a 1-phosphatidyl-1D-myo-inositol 4-phosphate and a 1,2-dipalmitoylglycero-3-phospho-(1'-D-myo-inositol-4'-phosphate). It derives from a hexadecanoic acid.	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)OP(=O)(O)O)O)O)O)OC(=O)CCCCCCCCCCCCCCC
521280	The molecule is a pentanediol that is pentane substituted by hydroxy groups at positions 1 and 2. It has a role as a human metabolite. It derives from a hydride of a pentane.	CC(C)C(CO)O
895	The molecule is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 6-aminohexanoic acid with the amino group of 6-aminohexanoic acid. It is a monocarboxylic acid amide and an omega-amino fatty acid. It derives from a 6-aminohexanoic acid.	C(CCC(=O)NCCCCCC(=O)O)CCN
72715759	The molecule is a cyclic ether, a heterodetic cyclic peptide, an organochlorine compound, a peptide antibiotic and a polyphenol. It has a role as a fungal metabolite. It derives from an A41030A. It is a conjugate acid of an A41030A sulfate(1-).	C1[C@H]2C(=O)N[C@@H](C3=CC(=CC(=C3)OC4=C(C=CC(=C4)[C@H](C(=O)N2)N)OS(=O)(=O)O)O)C(=O)N[C@@H]5C6=CC(=C(C(=C6)OC7=C(C=C(C=C7)[C@H]([C@H]8C(=O)N[C@H](C9=C(C(=CC(=C9)O)O)C2=C(C(=CC(=C2)[C@H](C(=O)N8)NC5=O)Cl)O)C(=O)O)O)Cl)O)OC2=C(C=C1C=C2)Cl
24502	The molecule is a potassium salt of dichromic acid. It has a role as an oxidising agent and a mordant. It contains a dichromate(2-).	[O-][Cr](=O)(=O)O[Cr](=O)(=O)[O-].[K+].[K+]
46931172	The molecule is a 7Fe-Mo-9S-X-homocitryl cluster, the structure of which is assumed to be analogous to the 7Fe-V-9S-X-homocitryl cluster. The identity of the X atom is not known, possibly carbon or oxygen. It has a role as a cofactor.	C(CC(CC(=O)[O-])(C(=O)O)O)C(=O)[O-].[NH2-].[SH-].[SH-].[SH-].[SH-].[SH-].[SH-].[SH-].[SH-].[SH-].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe]
20849182	The molecule is a steroid glucosiduronic acid that is chenodeoxycholic acid having a single beta-D-glucuronic acid residue attached at position 3. It has a role as a human urinary metabolite and a rat metabolite. It is a beta-D-glucosiduronic acid, a steroid glucosiduronic acid and a 7alpha-hydroxy steroid. It derives from a chenodeoxycholic acid. It is a conjugate acid of a chenodeoxycholic acid 3-O-(beta-D-glucuronide)(1-).	C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C)O)C
86289920	The molecule is a organic bromide salt having 2-{4-[1-(2-chlorophenyl)ethyl]-1H-indol-3-yl}ethylammonium as the cation. It has a role as an antineoplastic agent and an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It contains a DH334(1+).	CCCC[N+]1=C(C2=C(C=C1)C3=CC=CC=C3N2CC4=CC=CC=C4)C5=CC=CC=C5Cl.[Br-]
49859611	The molecule is a hydroxy monocarboxylic acid anion obtained by deprotonation of the carboxy and phosphate OH groups of (R)-4-phosphopantoic acid; major species at pH 7.3. It is a hydroxy monocarboxylic acid anion and an organophosphate oxoanion. It is a conjugate base of a (R)-4-phosphopantoic acid.	CC(C)(COP(=O)([O-])[O-])[C@H](C(=O)[O-])O
10363838	The molecule is a tripeptide composed of two L-glutamic acid and one L-glutamine residues joined in sequence. It derives from a L-glutamic acid and a L-glutamine.	C(CC(=O)O)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)O)N
44224035	The molecule is an N-acyl-amino acid that consists of 6-aminohexanoic acid bearing an N-(4-hydroxy-5-iodo-3-nitrophenyl)acetyl substituent. It is a N-acyl-amino acid, an organoiodine compound and a member of 2-nitrophenols. It derives from a 6-aminohexanoic acid.	C1=C(C=C(C(=C1[N+](=O)[O-])O)I)C(=O)NCCCCCC(=O)O
129900403	The molecule is an indole alkaloid cation that is the conjugate acid of (3R)-3-hydroxy-2,3-dihydrotabersonine, obtained by protonation of the tertiary amino function; major species at pH 7.3. It is a conjugate acid of a (3R)-3-hydroxy-2,3-dihydrotabersonine.	CC[C@]12C[C@@]([C@H]3[C@@]4([C@H]1[NH+](CC4)CC=C2)C5=CC=CC=C5N3)(C(=O)OC)O
440624	The molecule is a 17-oxo steroid that is estrone in which the hydrogen at position 3 has been replaced by a methoxy group. It has a role as an estrogen, a human metabolite and a biomarker. It is a 17-oxo steroid, a 3-hydroxy steroid and an aromatic ether. It derives from an estrone.	C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=C(C=C34)OC)O
72715796	The molecule is a peptide anion obtained by deprotonation of the four carboxy groups of N-acetyl-Asp-Glu; major species at pH 7.3. It is a conjugate base of an Ac-Asp-Glu-Glu.	CC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]
86290138	The molecule is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (25S)-3beta-hydroxy-5-cholesten-26-oic acid. It is a conjugate acid of a (25S)-3beta-hydroxy-5-cholesten-26-oyl-CoA(4-).	C[C@H](CCC[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5CC=C7[C@@]6(CC[C@@H](C7)O)C)C
129626801	The molecule is a 2-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as (15S)-hydroxy-(5Z,8Z,11Z,13E,15Z)-icosapentaenoyl. It has a role as a human xenobiotic metabolite and a mouse metabolite.	CCCCC/C=C\\C=C\\[C@@H](C/C=C\\C/C=C\\CCCC(=O)O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C)O
5281665	The molecule is a tetrahydroxyflavone that is flavone substituted by hydroxy groups at positions 5, 6, 7 and 4' respectively. It has a role as a plant metabolite. It derives from an apigenin. It is a conjugate acid of a baicalein(1-).	C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)O)O
9900771	The molecule is a dipeptide obtained by formal condensation of the carboxy group of L-asparagine with the amino group of L-tyrosine. It is a dipeptide, a secondary carboxamide, a primary alcohol and a member of phenols. It derives from a L-asparagine and a L-tyrosine.	C1=CC(=CC=C1C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)N)N)O
3536342	The molecule is a monocarboxylic acid anion which results from deprotonation of the carboxylic acid group of naptalamate. It is a conjugate base of a naptalamate.	C1=CC=C2C(=C1)C=CC=C2NC(=O)C3=CC=CC=C3C(=O)[O-]
8485	The molecule is a member of the class dodecylbenzenesulfonic acids that is benzenesulfonic acid in which the hydrogen at position 4 of the phenyl ring is substituted by a dodecyl group.	CCCCCCCCCCCCC1=CC=C(C=C1)S(=O)(=O)O
25203688	The molecule is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of 2-amino-5-oxocyclohex-1-enecarbonyl-CoA; major species at pH 7.3. It is a conjugate base of a 2-amino-5-oxocyclohex-1-enecarbonyl-CoA.	CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=C(CCC(=O)C4)N)O
91666397	The molecule is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl substituents at positions 1 and 2 are specified as oleoyl and (9Z)-hexadecenoyl respectively. It derives from a palmitoleic acid and an oleic acid. It is a conjugate acid of a 1-oleoyl-2-palmitoleoyl-sn-glycero-3-phosphoethanolamine(1-).	CCCCCCCC/C=C\\CCCCCCCC(=O)NCCOP(=O)(O)OC[C@@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)O
94332	The molecule is an organic sodium salt that is the disodium salt of cytidine 5'-monophosphate. It has a role as a flavouring agent. It contains a cytidine 5'-monophosphate(2-).	C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O.[Na+].[Na+]
45357453	The molecule is an N-acylglycine with an acyl group that is dodecanoyl. It has a role as a metabolite. It is a N-acylglycine, a fatty amide and a secondary carboxamide. It derives from a glycine and a dodecanoic acid. It is a conjugate acid of a N-dodecanoylglycinate.	CCCCCCCCCCCCC(=O)NCC(=O)O
7059387	The molecule is dianion of O-phospho-L-serine having anionic phosphate and carboxy groups and a protonated amino group. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an O-phospho-L-serine.	C([C@@H](C(=O)[O-])[NH3+])OP(=O)([O-])[O-]
9917420	The molecule is an organosulfur heterocyclic compound produced by a marine bacterium Alteromonas rava and has been shown to exhibit antibacterial activity against Gram-positive and Gram-negative bacteria. It has a role as an antibacterial agent, an antimicrobial agent and a marine metabolite. It is an organosulfur heterocyclic compound, a lactam and an enoate ester.	C[C@H](/C=C/C[C@H]1CO[C@H]([C@@H]([C@@H]1O)O)[C@@H](/C(=C/C(=O)OCCCCCCCC(=O)NC2=C3C(=CSS3)NC2=O)/C)O)[C@H](C)O
107909	The molecule is a phosphorus oxoacid consisting of one oxo and three hydroxy groups joined covalently to a central phosphorus atom. It has a role as a fungicide. It is a conjugate acid of a hydrogenphosphite.	OP(O)O
40425339	The molecule is a monocarboxylic acid anion that is the conjugate base of S-(5-acetamido-2-hydroxyphenyl)-N-acetyl-L-cysteine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human urinary metabolite. It is a conjugate base of a S-(5-acetamido-2-hydroxyphenyl)-N-acetyl-L-cysteine.	CC(=O)NC1=CC(=C(C=C1)O)SC[C@@H](C(=O)[O-])NC(=O)C
44260119	The molecule is a polyprenyl glycosyl phosphate having dolichyl as the polyprenyl component and D-xylose as the glycosyl component. It has a role as a human metabolite and a mouse metabolite. It is a dolichol phosphate and a polyprenyl glycosyl phosphate. It is a conjugate acid of a dolichyl D-xylosyl phosphate(1-).	CC(CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)CCOP(=O)(O)OC1[C@@H]([C@H]([C@@H](CO1)O)O)O
40490669	The molecule is an 11,12-EET(1-) that is the conjugate base of (11R,12S)-EET, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an (11R,12S)-EET. It is an enantiomer of an (11S,12R)-EET(1-).	CCCCC/C=C\\C[C@H]1[C@H](O1)C/C=C\\C/C=C\\CCCC(=O)[O-]
11796121	The molecule is a zwitterion resulting from the transfer of a proton from the sulfate group to the nitrogen of the uracil ring of cylindrospermopsin. The major species at pH 7.3. It is a tautomer of a cylindrospermopsin.	C[C@H]1[C@H](C[C@@H]2C[C@@H](NC3=[N+]2[C@@H]1CN3)[C@H](C4=CC(=O)NC(=O)N4)O)OS(=O)(=O)[O-]
49831950	The molecule is a diarylheptanoid that is (6E)-6-heptene substituted by an acetoxy group at position 3, a 3,4-dihydroxyphenyl group at position 1 and a 4-hydroxyphenyl group at position 7 (the 3S-stereoisomer). It has been isolated from the rhizomes of Curcuma kwangsiensis. It has a role as a plant metabolite. It is a diarylheptanoid, a member of catechols and an acetate ester.	CC(=O)O[C@@H](CCCCC1=CC=C(C=C1)O)CCC2=CC(=C(C=C2)O)O
86289732	The molecule is a hydroxy monocarboxylic acid anion that is the conjugate base of dihydromonacolin L acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a dihydromonacolin L acid.	C[C@@H]1CC[C@H]2[C@H](C1)C=C[C@@H]([C@@H]2CC[C@H](C[C@H](CC(=O)[O-])O)O)C
193513	The molecule is an acylcholine obtained by formal condensation of the carboxy group of hexanoic acid with the hydroxy group of choline. It has a role as a metabolite. It is an acylcholine and a fatty acid ester. It derives from a hexanoic acid.	CCCCCC(=O)OCC[N+](C)(C)C
10389717	The molecule is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3, 5 and 7, isoprenyl groups at positions 2 and 8 and a 2-methylbut-3-en-2-yl group at position 6. It is isolated from the stems of Cratoxylum Sumatranum and exhibits cytotoxicity towards the KB (human oral epidermoid) cancer cell line. It has a role as a metabolite and an antineoplastic agent. It is a polyphenol and a member of xanthones.	CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C3=C(O2)C(=C(C(=C3CC=C(C)C)CC=C(C)C)O)O)C
152119	The molecule is a sulfur oxoacid. It is a conjugate acid of a dithionate(1-). It is a tautomer of a dithionic acid.	OP(=S)(O)S
46184995	The molecule is a member of the class of asperlicins that is asperlicin A in which the lactam nitrogen of the benzodiazepineone moiety has undergone addition to the 2-position of the 2-3 double bond of the indole moiety. It is a cholecystokinin antagonist. It has a role as a cholecystokinin antagonist and an Aspergillus metabolite. It is a member of asperlicins, an organic heteropentacyclic compound, a member of indoles and an aromatic ether.	COC1=CC2=C(C=C1)N=C3[C@@H]4CCCN4C(=O)C5=CC=CC=C5N3C2=O
72193664	The molecule is a C-glycosyl compound that is isoscoparin in which the hydroxyl hydrogen at position 7 is replaced by a 6-O-methyl-6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucosyl residue. It has a role as a metabolite. It is a C-glycosyl compound, a cinnamate ester, a dihydroxyflavone, a monomethoxyflavone and a glycosyloxyflavone. It derives from an isoscoparin.	COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C(=C5)OC)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)OC)O)O)O)O
132282533	The molecule is an epoxydocosapentaenoate that is the conjugate base of (7Z,9E,11E,16Z,19Z)-13,14-epoxydocosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (7Z,9E,11E,16Z,19Z)-13,14-epoxydocosapentaenoic acid.	CC/C=C\\C/C=C\\CC1C(O1)/C=C/C=C/C=C\\CCCCCC(=O)[O-]
56668492	The molecule is a diterpene lactone isolated from the whole plants of Ajuga ciliata. It has a role as a plant metabolite. It is an acetate ester, a butenolide, a diterpene lactone, an enoate ester and a spiro-epoxide.	C/C=C(\\C)/C(=O)O[C@@H](C[C@]1([C@@H](C[C@@H]([C@@]2([C@@H]1CCC[C@]23CO3)COC(=O)C)OC(=O)C)C)C)C4=CC(=O)OC4
70678533	The molecule is a heparan sulfate composed of a backbone of repeating beta-D-glucuronosyl-(1->4)-N-sulfonyl-alpha-D-glucosamine units joined by (1->4)-linkages. It has a role as a mouse metabolite. It is a member of heparan sulfates, a member of iduronates and a polymeric macromolecule. It is a conjugate acid of a heparosan N-sulfate L-iduronate.	C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)NS(=O)(=O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](O2)C(=O)O)O)O)O)O
10988713	The molecule is a tricyclic sesquiterpenoid that is pentalenene in which the 13-methyl group is oxidsed to the carboxylic acid and a hydroxy substituent is located at position 1. It has a role as a metabolite. It is a sesquiterpenoid, a carbotricyclic compound, a hydroxy monocarboxylic acid and an alpha,beta-unsaturated monocarboxylic acid. It derives from a pentalenene. It is a conjugate acid of a 1-hydroxy-1-oxopentalenate.	C[C@@H]1CC[C@@H]2[C@]13CC([C@@H]([C@H]3C=C2C(=O)O)O)(C)C
71297364	The molecule is an amino tetrasaccharide comprising alpha-D-mannose, beta-D-mannose, 2-acetamido-2-deoxy-beta-D-glucose and 2-acetamido-2-deoxy-D-glucose residues linked sequentially (1->6), (1->4) and (1->4). It is an amino tetrasaccharide, a glucosamine oligosaccharide and a member of acetamides.	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)O)CO)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
1982	The molecule is an organic thiophosphate, an organothiophosphate insecticide and an organophosphate insecticide. It has a role as an agrochemical and an acaricide. It derives from an acephate.	CC(=O)NP(=O)(OC)SC
10245190	The molecule is an O-acylcarnitine in which the acyl group is specified as decanoyl. It has a role as a human metabolite. It is an O-acylcarnitine and a decanoate ester.	CCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
9543050	The molecule is the S-(trans-4-carboxybut-2-enoyl) derivative of coenzyme A. It derives from a coenzyme A and a trans-4-carboxybut-2-enoic acid. It is a conjugate acid of a trans-4-carboxybut-2-enoyl-CoA(5-).	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)/C=C/CC(=O)O)O
8028	The molecule is a saturated organic heteromonocyclic parent that is cyclopentane in which one of the carbon atoms has been replaced by an oxygen atom. It is a saturated organic heteromonocyclic parent and a member of oxanes.	C1CCOC1
3634	The molecule is a thioxanthen-9-one compound having a hydroxymethyl substituent at the 1-position and a 2-[(diethylamino)ethyl]amino substituent at the 4-position. The active metabolite of lycanthone, it is used as an antineoplastic. It has a role as a schistosomicide drug, an antineoplastic agent, a DNA synthesis inhibitor, a hydroxymethylglutaryl-CoA reductase inhibitor, an antimicrobial agent, a mutagen and a carcinogenic agent. It is a thioxanthen-9-one and a tertiary amino compound. It derives from a hycanthone. It is a conjugate base of a hycanthone(1+).	CCN(CC)CCNC1=C2C(=C(C=C1)CO)SC3=CC=CC=C3C2=O
6971058	The molecule is the conjugate base of (R)-3-hydroxybutyric acid. It has a role as a human metabolite. It is a conjugate base of a (R)-3-hydroxybutyric acid. It is an enantiomer of a (S)-3-hydroxybutyrate.	C[C@H](CC(=O)[O-])O
7124	The molecule is a quinolinecarboxylic acid in which the carboxy group is located at position 2. It has a role as a plant metabolite. It is a conjugate acid of an isoquinolin-2-olate.	C1=CC=C2C(=C1)C=CC(=N2)C(=O)O
45266580	The molecule is an acyl-CoA oxoanion that results from the removal of all four protons from the phosphate groups of 4,8,12-trimethyltridecanoyl-CoA. Major species at pH 7.3. It is a multi-methyl-branched fatty acyl-CoA(4-), a long-chain fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a 4,8,12-trimethyltridecanoyl-CoA.	CC(C)CCCC(C)CCCC(C)CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O
46878520	The molecule is the anion resulting from the removal of a proton from the carboxylic acid group of 3-(trans-5,6-dihydroxycyclohexa-1,3-dienyl)propanoic acid. It is a monocarboxylic acid anion and a cyclohexadienediol. It is a conjugate base of a 3-(trans-5,6-dihydroxycyclohexa-1,3-dienyl)propanoic acid.	C1=C[C@@H]([C@@H](C(=C1)CCC(=O)[O-])O)O
11705034	The molecule is a hydrochloride resulting from the reaction of equimolar amounts of pipamperone and hydrogen chloride. A first generation antipsychotic, its properties are generally similar to those of haloperidol. It has a role as a first generation antipsychotic, a serotonergic antagonist and a dopaminergic antagonist. It contains a pipamperone(2+).	C1CCN(CC1)C2(CCN(CC2)CCCC(=O)C3=CC=C(C=C3)F)C(=O)N.Cl.Cl
454202	The molecule is an indolocarbazole compound having a highly unusual 14-membered ring system with a heterohexacyclic moiety consisting of a fused [1,3,2]dioxolo[4,5-g]pyrrolo[2,3-h]pyrrolo[1,2-a]pyrrolizine ring system. It is an indolocarbazole, an organic heterooctacyclic compound, a gamma-lactam, an aromatic ether, a cyclic acetal, a tertiary alcohol and a secondary amino compound.	CCCCCCOC(=O)[C@@]1(C[C@H]2N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N(C7=C53)[C@@]1(O2)C)CNC6=O)O
52941750	The molecule is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and (9Z)-octadec-9-enoyl (oleoyl) respectively. It is a conjugate acid of a 1-hexadecanoyl-2-[(9Z)-octadec-9-enoyl]-sn-glycero-3-phospho-(1'-sn-glycerol)(1-).	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCCCCC/C=C\\CCCCCCCC
1045	The molecule is an N-monosubstituted putrescine where the N-substituent is ethyl. It has a role as a fundamental metabolite. It is a conjugate base of a N-ethylputrescinium(2+).	C(CCN)CN
49859737	The molecule is a phosphatidylserine 32:0 that is the conjugate base of 1,2-dihexadecanoyl-sn-glycero-3-phospho-L-serine, in which the carboxy and phosphate groups are anionic and the amino group is cationic. It is a conjugate base of a 1,2-dihexadecanoyl-sn-glycero-3-phospho-L-serine.	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@@H](C(=O)[O-])[NH3+])OC(=O)CCCCCCCCCCCCCCC
56928103	The molecule is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of malonyl methyl ester. It derives from a malonyl-CoA and a methyl 3-hydroxybutyryl-CoA. It is a conjugate acid of a malonyl-CoA methyl ester(4-).	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CC(=O)OC)O
131708325	The molecule is a heparin octasaccharide consisting of 4-deoxy-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-2-O-sulfo-D-xylo-hexopyranuronosyl, 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-2-O-sulfo-D-xylo-hexopyranuronosyl, 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-2-O-sulfo-D-xylo-hexopyranuronosyl, and 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages. Sequence: DHexA-GlcNSO3-HexA(2SO4)-GlcNSO3-HexA(2SO4)-GlcNSO3-HexA(2SO4)-GlcNSO3. It is a heparin octasaccharide, an oligosaccharide sulfate and an amino octasaccharide.	C1=C(O[C@H]([C@@H]([C@H]1O)O)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)NS(=O)(=O)O)O[C@H]3[C@@H]([C@H](C(OC3C(=O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)NS(=O)(=O)O)O[C@H]5[C@@H]([C@H](C(OC5C(=O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)NS(=O)(=O)O)O[C@H]7[C@@H]([C@H](C(OC7C(=O)O)O[C@@H]8[C@H](O[C@@H]([C@@H]([C@H]8O)NS(=O)(=O)O)O)CO)O)O)CO)OS(=O)(=O)O)O)CO)OS(=O)(=O)O)O)CO)C(=O)O
4771	The molecule is a primary aliphatic amine that is pentan-3-amine substituted by a phenyl group at position 3. Metabolite observed in cancer metabolism. It has a role as a human metabolite.	CC(C)(CC1=CC=CC=C1)N
9547172	The molecule is a phosphatidic acid in which both phosphatidyl acyl groups are specified as oleoyl. It derives from an oleic acid. It is a conjugate acid of a dioleoylphosphatidate(2-).	CCCCCCCC/C=C\\CCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCC/C=C\\CCCCCCCC
5702692	The molecule is an organic iodide salt and a member of 1,3-benzoxazoles. It has a role as a fluorochrome. It contains a Po-Pro-1(1+).	CCN\\1C2=CC=CC=C2O/C1=C\\C=C\\C=C\\C3=[N+](C4=CC=CC=C4O3)CC.[I-]
71464685	The molecule is a tetrapeptide composed of L-aspartic acid, L-leucine, L-phenylalanine and L-alanine joined by peptide linkages. It has a role as a metabolite. It derives from a L-aspartic acid, a L-leucine, a L-phenylalanine and a L-alanine.	C[C@@H](C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)N
11099168	The molecule is a sphingoid that is C16 sphinganine bearing an additional 3S-hydroxy substituent. It derives from a hexadecasphing-4-enine. It is a conjugate base of a C16 sphinganine 3S-hydroxy(1+).	CCCCCCCCCCCCCC[C@H]([C@@H]([C@H](CO)N)O)O
118634407	The molecule is a member of the class of indoles that is 1H-indole substituted by a (2-methoxyphenyl)acetyl group at position 3, a 2-thienylmethyl group at position 5 and a (4-sulfamoyl-2-oxo-1,3-dihydro-2H-indol-5-yl)nitrilo group at position 7. It is a potent inhibitor of the insulin growth factor 1 receptor (IGF-1 receptor, IGFR1R) tyrosine kinase. It has a role as an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is a member of indoles, a sulfonamide, a member of thiophenes, an aromatic ether, an aromatic ketone and a secondary carboxamide.	COC1=CC=CC=C1[C@H](C(=O)N(CC2=CC=CO2)CC3=CC=CS3)NS(=O)(=O)C4=CC5=C(C=C4)NC(=O)C=C5
4205	The molecule is a dibenzoazepine, chemically related to mirtazapinean and used as an antidepressant in Europe. It has a role as an antidepressant, a H1-receptor antagonist, a histamine antagonist, a sedative and an alpha-adrenergic antagonist.	CN1CCN2C(C1)C3=CC=CC=C3CC4=C2N=CC=C4
16061140	The molecule is a docosanoid that is (4Z,9E,11E,13Z,15E,19Z)-docosahexaenoic acid carrying an epoxy group across positions 7 and 8 as well as a hydroxy substituent at position 17 (the S-enantiomer). It is an intermediate of specialised proresolving mediators. It has a role as a human xenobiotic metabolite. It is a docosanoid, an epoxy fatty acid, a long-chain fatty acid and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a (4Z,9E,11E,13Z,15E,17S,19Z)-7,8-epoxy-17-hydroxydocosahexaenoate.	CC/C=C\\C[C@@H](/C=C/C=C\\C=C\\C=C\\C1C(O1)C/C=C\\CCC(=O)O)O
11966128	The molecule is an aminobutanoyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the carboxy group of L-3-aminobutanoic acid. It derives from a butyryl-CoA and a L-3-aminobutanoic acid. It is a conjugate acid of a L-3-aminobutanoyl-CoA(3-).	C[C@@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)N
18529	The molecule is a bromocarbon that is cyclohexane in which all six hydrogens are replaced by bromines. It has a role as a neurotoxin and a solvent. It is a bromocarbon and a cycloalkane.	C1CC(C(CCC(C(CCC(C1Br)Br)Br)Br)Br)Br
135398618	The molecule is a nucleoside 5'-diphosphate(3-) arising from deprotonation of the diphosphate OH groups of guanosine 5'-diphosphate (GDP); major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a GDP(2-).	C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])[O-])O)O)N=C(NC2=O)N
127601	The molecule is a member of the class of 5beta-cholanic acids that is (5beta)-cholan-24-oic acid substituted by alpha-hydroxy groups at positions 3 and 7 respectively. It has a role as a human metabolite and a mouse metabolite. It is a member of 5beta-cholanic acids, a bile acid, a 7alpha-hydroxy steroid and a 3alpha-hydroxy steroid. It is a conjugate acid of an isoursodeoxycholate.	C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@@H](C4)O)C)O)C
5003059	The molecule is an organosulfate oxoanion that is the conjugate base of decyl sulfate. It has a role as a Daphnia pulex metabolite and a kairomone. It is a conjugate base of a decyl sulfate.	CCCCCCCCCCOS(=O)(=O)[O-]
70788954	The molecule is an L-alpha-amino acid salt that is the monosodium salt of L-glutamic acid. It has a role as a flavouring agent and a food emulsifier. It contains a L-glutamate(1-).	C(CC(=O)[O-])[C@@H](C(=O)[O-])[NH3+].[Na+]
6432223	The molecule is a sesquiterpenoid that is citral in which the hydrogen at position 4 is replaced by a methyl group. It is a sesquiterpenoid, an aldehyde and a cycloalkene. It derives from a citral.	CC(=C[C@@H]1[C@H](C1(C)C)C=O)C
177338	The molecule is a member of the class of dihydroxyindoles that is 1H-indole carrying two hydroxy substituents at positions 3 and 7. It has a role as a plant metabolite, a human metabolite, a bacterial metabolite and a mouse metabolite.	C1=CC2=CC(=CN=C2C(=C1)O)O
2801	The molecule is a tertiary amino compound that is N,N-dimethyl-N'-phenyl-1,2,3,4-tetrahydroquinoline in which the hydrogen at position 6 of the quinoline ring is replaced by a 3-chloro-1-(2-hydroxyethyl)propyl group. One of the more sedating tricyclic antidepressants, it is used for the treatment of depression as well as obsessive-compulsive disorder and phobias. It has a role as an antidepressant, an anticoronaviral agent, a serotonergic drug and a serotonergic antagonist. It is a tertiary amino compound, a member of quinolines, an organochlorine compound and a member of phenols. It is a conjugate base of a clomipramine(1+).	CN(C)CCCN1C2=CC=CC=C2CCC3=C1C=C(C=C3)Cl
70698381	The molecule is a type-A lantibiotic containing 3-methyllanthionine and S-(2-aminovinyl)-3-methylcysteine residues and four intra-chain thioether bridges. It is obtained from Bacillus sp. HIL Y-85,54728 and is active in vivo against methicillin-resistant Staphylococcus aureus (MRSA). It has a role as a metabolite and an antibacterial agent. It is a type A lantibiotic and a macrocycle. It is a tautomer of a mersacidin zwitterion.	CC[C@H](C)[C@H]1C(=O)N[C@@H](CSC[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC2=CC=CC=C2)CCCCN)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)CC)N)C(=O)N[C@@H]3[C@@H](SC[C@H](NC(=O)CNC(=O)[C@@H]4CCCN4C3=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N/C(=C\\C)/C(=O)NCC(=O)N[C@@H]5CSC[C@H]6C(=O)N/C=C\\SC[C@H](C(=O)N[C@H](C(=O)N6)CC7=CC=C(C=C7)O)NC(=O)[C@@H](NC(=O)[C@@H](NC5=O)CC8=CC=CC=C8)CC(=O)N)C
5469424	The molecule is a beta-diketone that is curcumin in which the hydroxy group at position 4 of one of the phenyl groups is replaced by a hydrogen. It has a role as a metabolite. It is a polyphenol, a beta-diketone, an enone and a diarylheptanoid. It derives from a curcumin.	COC1=C(C=CC(=C1)/C=C/C(=O)CC(=O)/C=C/C2=CC=C(C=C2)O)O
16078994	The molecule is a 1-acyl-sn-glycero-3-phospho-(1-sn-glycerol)(2-) in which the 1-acyl group is specified as oleoyl. It is a conjugate acid of a 1-oleoyl-sn-glycero-3-phospho-(1-sn-glycerol)(2-).	CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@@H](COP(=S)(O)O)OC
122391349	The molecule is a epoxydocosatetraenoic acid obtained by formal epoxidation across the 13,14-double bond of (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It has a role as a human xenobiotic metabolite. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It is a conjugate acid of a (7Z,10Z,16Z,19Z)-13,14-epoxydocosatetraenoate.	CC/C=C\\C/C=C\\CC1C(O1)C/C=C\\C/C=C\\CCCCCC(=O)O
72205182	The molecule is a polyunsaturated fatty acid that is (4Z,7Z,10Z,12E,16Z)-docosapentaenoic acid carrying a hydroxy substituent at position 14 (the 14S-stereoisomer). It is a long-chain fatty acid, a hydroxydocosapentaenoic acid and a polyunsaturated fatty acid. It is a conjugate acid of a (4Z,7Z,10Z,12E,14S,16Z)-14-hydroxydocosapentaenoate.	CCCCC/C=C\\C[C@@H](/C=C/C=C\\C/C=C\\C/C=C\\CCC(=O)O)O
782	The molecule is a pyrimidone that is 2,3,4,5-tetrahydropyrimidine-6,8-dione substituted by a carboxymethyl group at position 5. It is a carboxylic acid, a pyrimidone and a member of ureas.	C(CC(=O)O)C1C(=O)NC(=O)N1
25183872	The molecule is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 2,4-dichlorobenzoic acid with the amino group of 1-[(1R)-1-amino-2-hydroxypropan-2-yl]-3-methylborane. It is a monocarboxylic acid amide, an organoboron compound, an organochlorine compound and a secondary alcohol.	B([C@H](CC(C)C)NC(=O)CNC(=O)C1=C(C=CC(=C1)Cl)Cl)(O)O
5284566	The molecule is a pyrazoloquinoline that is (5R)-2-methylpyrazolo[4,3-c]quinolin-5-one in which the amide hydrogen is replaced by a 1-methylindol-3-yl group. It has a role as an anticholesteremic drug, a CETP inhibitor and an antilipemic drug. It is a pyrazoloquinoline and an indole alkaloid.	CN1[C@@H]2CCC[C@H]1CC(C2)NC(=O)C3=NN(C4=CC=CC=C43)C
3077216	The molecule is an organofluorine compound, a phosphinamidate and a member of morpholines. It has a role as a nonionic surfactant.	C1COCCN1P(=O)(N2CCOCC2)OCCCCCCCCCCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
441730	The molecule is a diterpene alkaloid that is a phytotoxin produced by several Delphinium species. It has a role as a phytotoxin. It is a benzoate ester, a dicarboximide, a diterpene alkaloid, an organic heteropolycyclic compound, a tertiary alcohol, a tertiary amino compound, an oxacycle and an ether. It derives from a hydride of an aconitane.	CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]5(C31)[C@]6(C[C@@H]([C@H]7C[C@@H]4[C@@H]6[C@H]7OC)OC)OCO5)OC)OC)COC(=O)C8=CC=CC=C8N9C(=O)CC(C9=O)C
3731	The molecule is a benzenedicarboxamide compound having N-substituted carbamoyl groups at the 1- and 3-positions, iodo substituents at the 2-, 4- and 6-positions and a glycolacetamido group at the 5-position. It has a role as a xenobiotic, an environmental contaminant and a radioopaque medium. It is an organoiodine compound, a benzenedicarboxamide and a primary alpha-hydroxy ketone.	CN(C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I)C(=O)CO
440432	The molecule is a 3-oxo monocarboxylic acid and a secondary alcohol. It derives from a cyclohexanone and a cyclohexanecarboxylic acid. It is a conjugate acid of a (1S,4S)-4-hydroxy-3-oxocyclohexane-1-carboxylate.	C1C[C@@H](C(=O)C[C@H]1C(=O)O)O
987	The molecule is an S-acyl-4'-phosphopantetheine obtained by formal condensation of the thiol group of pantetheine 4'-phosphate with the carboxy group of serine. It has a role as a serine metabolite and a cofactor. It derives from a pantetheine 4'-phosphate and a serine. It is a conjugate acid of a pantetheine 4'-phosphate(2-).	CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O
9856996	The molecule is a bromoamino acid that is L-tryptophan in which the hydrogen at position 6 on the indole ring has been replaced by a bromine. It is a bromoamino acid, a L-tryptophan derivative, a non-proteinogenic L-alpha-amino acid and an aromatic L-alpha-amino acid. It is a tautomer of a L-6'-bromotryptophan zwitterion.	C1=CC2=C(C=C1Br)NC=C2C[C@@H](C(=O)O)N
167489	The molecule is a maltose phosphate having a single monophosphate group placed at position 1. It is a conjugate acid of a maltose 1-phosphate(2-).	C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)OP(=O)(O)O)CO)O)O)O)O
122164848	The molecule is a member of the class of leukotrienes that is leukotriene B4 in which the hydrogens at positions 12 and 20 have been replaced by oxo groups. It is a leukotriene, a hydroxy monocarboxylic acid, an omega-oxo fatty acid, a polyunsaturated fatty acid and an aldehyde. It derives from a leukotriene B4. It is a conjugate acid of a 12,20-dioxoleukotriene B4(1-).	C(CCC=O)C/C=C\\CC(=O)/C=C/C=C/C=C\\[C@H](CCCC(=O)O)O
9882094	The molecule is a primary fatty amide resulting from the formal condensation of the carboxy group of (9Z,12Z,15Z)-octadecaenoic acid with ammonia. It derives from a (9Z,12Z,15Z)-octadecaenoic acid.	CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)N
24798687	The molecule is an amino acid zwitterion arising from transfer of two protons from the carboxy to the amino groups of cystine; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a tautomer of a cystine.	C(C(C(=O)[O-])[NH3+])SSCC(C(=O)[O-])[NH3+]
54900	The molecule is a hydrochloride resulting from the reaction of equimolar amounts of raloxifene and hydrogen chloride. It has a role as an estrogen receptor antagonist, an estrogen receptor modulator and a bone density conservation agent. It contains a raloxifene(1+).	C1CCN(CC1)CCOC2=CC=C(C=C2)C(=O)C3=C(SC4=C3C=CC(=C4)O)C5=CC=C(C=C5)O.Cl
14016228	The molecule is a steroid glucosiduronic acid that is 2-hydroxy-17beta-estradiol having a single beta-D-glucuronic acid residue attached at position 2. It is a beta-D-glucosiduronic acid, a 17beta-hydroxy steroid, a steroid glucosiduronic acid and a 2-hydroxy steroid. It derives from a 2-hydroxy-17beta-estradiol. It is a conjugate acid of a 2-hydroxy-17beta-estradiol 2-O-(beta-D-glucuronide)(1-).	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=C(C=C34)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)O
135402057	The molecule is a nitroso compound that is triazane in which the the nitrogen at position 1 is substituted by a 2-methylpropyl group, that at position 2 is substituted by a hydroxy group, and that at position 3 is substituted by an oxo group. It has a role as a nitric oxide donor. It is a nitroso compound and a tertiary amino compound.	CC(C)N(CCCN)/[N+](=N/O)/[O-]
441157	The molecule is a cyclohexadienecarboxylic acid that is cyclohexa-2,4-dienecarboxylic acid substituted by hydroxy groups at positions 1 and 6 as well as a methyl group at position 2. It has a role as a bacterial xenobiotic metabolite. It is a cyclohexadienecarboxylic acid and a dihydroxy monocarboxylic acid. It is a conjugate acid of a 1,6-dihydroxy-2-methylcyclohexa-2,4-dienecarboxylate.	CC1=CC=CC(C1(C(=O)O)O)O
53262867	The molecule is a para-terphenyl that is 1,1':4',1''-terphenyl substituted by methoxy groups at positions 3' and 6', hydroxy groups at positions 2' 3, 4 and 4'' and a phenyl group at position 5. It has been isolated from Aspergillus taichungensis. It has a role as an Aspergillus metabolite. It is a para-terphenyl, a member of catechols and a dimethoxybenzene.	COC1=C(C(=C(C(=C1)C2=CC=CC=C2)OC)O)C3=CC(=C(C=C3)O)O
702	The molecule is the simplest primary alcohol that consists of a single ethyl and oxo group joined by a bond. It has a role as a solvent, a fuel, a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a primary alcohol and an aliphatic alcohol. It is a conjugate acid of an ethoxide.	CCO
53480667	The molecule is a 2-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as octadecanoyl (stearoyl). It has a role as a mouse metabolite. It is a 2-acyl-sn-glycero-3-phosphoethanolamine and a lysophosphatidylethanolamine 18:0. It derives from an octadecanoic acid. It is a tautomer of a 2-octadecanoyl-sn-glycero-3-phosphoethanolamine zwitterion.	CCCCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP(=O)(O)OCCN
91666321	The molecule is a teicoplanin A2 that has (2Z)-7-methyloct-2-enoyl as the variable N-acyl group. It has a role as a bacterial metabolite.	CCCCC/C=C\\CCC(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1NC2=C3C=C4C=C2OC5=C(C=C(C=C5)[C@H]([C@H]6C(=O)N[C@@H](C7=C(C(=CC(=C7)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C9=C(C=CC(=C9)[C@H](C(=O)N6)NC(=O)[C@@H]4NC(=O)[C@@H]1C2=CC(=CC(=C2)OC2=C(C=CC(=C2)[C@H](C(=O)N[C@H](CC2=CC(=C(O3)C=C2)Cl)C(=O)N1)N)O)O)O)C(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)Cl)CO)O)O
19081934	The molecule is a hydrochloride salt obtained by reaction of RS 39604 with one equivalent of hydrochloric acid. A potent and selective 5-HT4 antagonist, with a pKi of 9.1 at 5-HT4 receptors in guinea pig striatal membranes and greater than 1000-fold selectivity over 5-HT1A, 2C, 3 and D1, D2, M1, M2, AT1, B1 and alpha1C receptors. It has a role as a serotonergic antagonist. It contains a RS 39604(1+).	COC1=CC(=CC(=C1)COC2=CC(=C(C=C2C(=O)CCC3CCN(CC3)CCNS(=O)(=O)C)Cl)N)OC.Cl
49859576	The molecule is conjugate base of hesperetin arising from selective deprotonation of the 7-hydroxy group. It is a conjugate base of a hesperetin.	COC1=C(C=C(C=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)[O-])O
8800	The molecule is a member of the class of acetamides that is acetamide substituted by a 4-chlorophenyl group at the nitrogen atom. It is a member of acetamides and a member of monochlorobenzenes.	CN(C)C(=O)NC1=CC=C(C=C1)Cl
16888	The molecule is an iminium ion that is the free acid form of Fast green FCF. It is a conjugate acid of a Fast green FCF(2-).	CCN(CC1=CC(=CC=C1)S(=O)(=O)O)C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)O)C=C3)C5=C(C=C(C=C5)O)S(=O)(=O)O
5312	The molecule is a dioxo monocarboxylic acid that is heptanoic acid substituted by oxo groups at positions 3 and 4. It has a role as a metabolite. It is a dioxo monocarboxylic acid and a beta-diketone. It derives from a heptanoic acid.	CC(=O)CC(=O)CCC(=O)O
44073	The molecule is an aromatic ether that is 2-nitrobenzoic acid in which the hydrogen at position 4 is replaced by a 2-(trifluoromethyl)phenoxy group and the hydrogen at position 6 is replaced by chlorine. A protoporphyrinogen oxidase inhibitor, it was specially developed for post-emergence control of broad-leaf weeds in soya. It has a role as an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor, a herbicide and an agrochemical. It is an aromatic ether, a member of benzoic acids, a member of (trifluoromethyl)benzenes and a member of monochlorobenzenes. It derives from a 2-nitrobenzoic acid.	C1=CC(=C(C=C1C(F)(F)F)Cl)OC2=CC(=C(C=C2)[N+](=O)[O-])C(=O)O
90658186	The molecule is a ketoaldonic acid phosphate consisting of 3-deoxy-D-glycero-beta-D-galacto-nonulosonic acid carrying a phosphate substituent at position 9. It has a role as a bacterial metabolite. It is a carbohydrate acid derivative and a ketoaldonic acid phosphate. It derives from a 3-deoxy-D-glycero-beta-D-galacto-nonulosonic acid. It is a conjugate acid of a 3-deoxy-D-glycero-beta-D-galacto-nonulosonate 9-phosphate.	C1[C@@H]([C@H]([C@@H](O[C@@]1(C(=O)O)O)[C@@H]([C@@H](COP(=O)(O)O)O)O)O)O
91754	The molecule is a member of the class of triazoles that is 1,2,4-triazole which is substituted at positions 1, 3, and 5 by tert-butyl, (4-tert-butylphenyl)sulfanyl, and chlorine, respectively. A fungicide used to control rice blast, it is not approved for use within the European Union. It has a role as a melanin synthesis inhibitor and an antifungal agrochemical. It is an organochlorine compound, a member of triazoles, an aryl sulfide and a member of benzenes.	CC(C)(C)C1=CC=C(C=C1)CSC2=C(C(=O)N(N=C2)C(C)(C)C)Cl
92136120	The molecule is an anionic ganglioside obtained by deprotonation of the neuraminosyl carboxy groups of ganglioside GT1b (d18:1/C18:0); major species at pH 7.3. It is an anionic ganglioside and a beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer(4-). It is a conjugate base of an alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer(d18:1/18:0).	CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O[C@@]6(C[C@@H]([C@H]([C@@H](O6)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)[O-])O)NC(=O)C)O)C(=O)[O-])O)NC(=O)C)O[C@@]7(C[C@@H]([C@H]([C@@H](O7)[C@@H]([C@@H](CO)O[C@@]8(C[C@@H]([C@H]([C@@H](O8)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)[O-])O)NC(=O)C)O)C(=O)[O-])O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O
24892782	The molecule is a purine ribonucleoside 5'-triphosphate that is ATP substituted at position N-6 by a (2E)-4-hydroxy-3-methylbut-2-en-1-yl group. It has a role as a plant metabolite. It is an adenosine 5'-phosphate, a purine ribonucleoside 5'-triphosphate and a N-glycosylzeatin. It derives from an ATP. It is a conjugate acid of a 9-ribosyl-trans-zeatin 5'-triphosphate(4-).	C/C(=C\\CNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)/CO
44298592	The molecule is a dipeptide obtained by formal condensation of the carboxy group of L-isoleucine with the amino group of L-aspartic acid. It derives from a L-isoleucine and a L-aspartic acid.	CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)N
45480632	The molecule is a polycyclic ether comprising a linear sequence of five trans-fused six-, seven- and eight-membered oxacycles. It has a role as a hapten.	C1C=CCO[C@H]2[C@H]1O[C@@H]3C[C@H]4[C@@H](C=C[C@H]5[C@H](O4)C/C=C\\[C@@H]([C@H](O5)CO)O)O[C@H]3[C@@H]2O
3776	The molecule is a secondary alcohol that is ethanol in which one of the hydrogens at position 1 has been replaced by a methyl group. It has a role as a polar aprotic solvent and a hepatotoxic agent. It is a secondary alcohol and a volatile organic compound.	CC(C)O
20841634	The molecule is a perchlorometallate anion having six chlorines and ruthenium(II) as the metal component. It is a ruthenium coordination entity and a perchlorometallate anion.	Cl[Ru-2](Cl)(Cl)(Cl)(Cl)Cl
72193722	The molecule is an acyl-CoA oxoanion that is the pentaanion of octanedioyl-CoA, arising from deprotonation of the phosphate, diphosphate and carboxylic acid OH groups. It is a conjugate base of an octanedioyl-CoA.	CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)CCCCCCC(=O)[O-])O
6432426	The molecule is a tetra-O-acetyl-alpha-D-galactopyranoside having a 4-acetylphenyl group at the anomeric position. It is a monosaccharide derivative, an acetate ester and a tetra-O-acetyl-alpha-D-galactopyranoside.	CC(=O)OC[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
6917096	The molecule is a benzenetriol that is phenol substituted by hydroxy groups at positions 2, 4 and 6 and a pentanoyl group at position 5. It has a role as a metabolite. It is a benzenetriol and a pentanone. It derives from a phloroglucinol.	CCCCCC(=O)C1=C(C=C(C=C1O)O)O
10177989	The molecule is an amino disaccharide consisting of beta-D-galactose linked via a (1->3)-glycosidic bond to N-acetyl-beta-D-glucosamine. It has a role as an epitope. It is an amino disaccharide and a glucosamine oligosaccharide.	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O
53861142	The molecule is a glutamyl-L-amino acid having threonine as the L-amino acid component. It has a role as a human metabolite. It is a conjugate acid of a gamma-Glu-Thr(1-).	C[C@H]([C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O
21579664	The molecule is a member of the class of coumestans that is coumestan substituted by methoxy groups at positions 6 and 9 and a 3-methylbut-2-enoyloxy group at position 3 respectively. It has a role as a plant metabolite. It is a member of coumestans, a delta-lactone and an aromatic ether. It derives from a coumestan.	CC(=CC(=O)OCC1=CC(=O)OC2=CC(=C(C=C12)OC)OC)C
25273143	The molecule is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of 3-hydroxy-4-methoxy-L-tyrosine; major species at pH 7.3. It is a tautomer of a 3-hydroxy-4-methoxy-L-tyrosine.	COC1=C(C=CC(=C1)C[C@@H](C(=O)[O-])[NH3+])O
16212222	The molecule is a monocarboxylic acid that is oxoacetic acid substituted by a (4-fluorophenyl)(propan-2-yl)amino group at position 2. It is metabolite of the herbicide flufenacet. It has a role as a marine xenobiotic metabolite. It is an organofluorine compound, a monocarboxylic acid and an anilide.	CC(C)N(C1=CC=C(C=C1)F)C(=O)C(=O)O
9548841	The molecule is a sulfur-containing antibiotic with a structure consisting of a beta-lactam ring fused to a saturated 5-membered ring containing one sulfur atom. It is obtained from Penicillium sulfurogenum. It has a role as a Penicillium metabolite and an antibacterial drug. It is a sulfur-containing antibiotic, a member of penams and an organic heterobicyclic compound.	C1CN2[C@@H](CC2=O)SC1
53465644	The molecule is a diterpene lactone isolated from the whole plants of Ajuga ciliata. It has a role as a plant metabolite. It is a diterpene lactone, an acetate ester, a butenolide, an organic heterotricyclic compound and a cyclic ether.	C[C@@H]1C[C@@H]([C@@]2([C@H]3[C@]1(C[C@@H](O[C@@H]3CC[C@]24CO4)C5=CC(=O)OC5)C)COC(=O)C)OC(=O)C
72287	The molecule is a member of the class of phenothiazines that is 10H-phenothiazine having a methoxy group at the 2-position, a methyl substituent at the 10-position and a 3-(dimethylamino)-2-methylpropyl group at the N-10 position. It has a role as a first generation antipsychotic, a dopaminergic antagonist and an antiemetic. It is a member of phenothiazines, a tertiary amino compound, a methyl ketone and an aromatic ether.	C[C@@H](CN1C2=CC=CC=C2SC3=C1C=C(C=C3)OC)CN(C)C
49867691	The molecule is a dipeptide obtained by formal condensation of the carboxy group of L-threonine with the amino group of L-proline. It derives from a L-threonine and a L-proline.	C[C@H]([C@@H](C(=O)O)N1[C@@H](CC[C@@H](C1=O)N)O)O
135398584	The molecule is a 5'-guanosyl ribonucleotide that is the tetraanion formed from P(1),P(4)-bis(5'-guanosyl) tetraphosphate by global deprotonation of the tetraphosphate OH groups. It is a conjugate base of a P(1),P(4)-bis(5'-guanosyl) tetraphosphate.	C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C5N=C(NC6=O)N)O)O)O)O)N=C(NC2=O)N
16211385	The molecule is an organic iodide salt and a member of benzothiazoles. It has a role as a fluorochrome. It contains a dithiazanine.	CCN\\1C2=CC=CC=C2S/C1=C/C=C/C3=[N+](C4=CC=CC=C4S3)CC.[I-]
71306331	The molecule is a stilbenoid isolated from the stems of Kobresia nepalensis and has been shown to exhibit inhibitory activity against topoisomerase II. It has a role as a metabolite and an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor. It is a stilbenoid, a polyphenol and a member of 1-benzofurans.	C1=CC(=CC=C1[C@@H]2[C@H]([C@H]([C@@H](O2)C3=CC=C(C=C3)O)C4=CC5=C(C=C4O)O[C@H]([C@@H]5C6=CC7=C(C=C6O)O[C@H]([C@@H]7C8=CC(=CC(=C8)O)O)C9=CC=C(C=C9)O)C1=CC=C(C=C1)O)C1=CC(=CC(=C1)O)O)O
22174003	The molecule is a very long-chain fatty acid anion that is the conjugate base of heptacosanoic acid (margaric acid), obtained by deprotonation of the carboxy group. It has a role as a human metabolite. It is a very long-chain fatty acid anion, a fatty acid anion 27:0, a straight-chain saturated fatty acid anion and a 2-saturated fatty acid anion. It is a conjugate base of a heptacosanoic acid.	CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)[O-]
196831	The molecule is a member of the class of hydroxyisoflavans that is (R)-isoflavan substituted by hydroxy groups at positions 2' and 4', methoxy groups at positions 5 and 7 and prenyl groups at positions 6 and 3'. Isolated from Ficus mucuso and Glycyrrhiza uralensis, it exhibits antibacterial and antifungal activities. It has a role as an antibacterial agent, an antifungal agent and a plant metabolite. It is a member of hydroxyisoflavans, an aromatic ether and a methoxyisoflavan.	CC(=CCC1=C(C=CC(=C1O)[C@H]2CC3=C(C(=C(C=C3OC2)OC)CC=C(C)C)OC)O)C
16954	The molecule is the cationic form of thioflavin T. It has a role as a fluorochrome. It is a member of 1,3-benzothiazoles and an organic cation.	CC1=CC2=C(C=C1)[N+](=C(S2)C3=CC=C(C=C3)N(C)C)C
439864	The molecule is a delta-lactone that is 1,3-dihydro-2H-pyran-2,4(3H,5H)-dione substituted by methyl groups at positions 5, 7 and 7 respectively. It has a role as a plant metabolite.	CC1(C2CC(=O)OC1(CC2=O)C)C
80698	The molecule is a naphthalenesulfonic acid that is 5-[(4-acetamido-2-sulfophenyl)diazenyl]-6-amino-4-hydroxynaphthalene-2-sulfonic acid. Used (in the form of its disodium salt) along with acid fuchsin as a constituent of the plasma staining solution in Lendrum's Picro-Mallory for fibrin. It has a role as a histological dye and a fluorochrome. It is a member of acetamides, an aminonaphthalenesulfonic acid, a member of azobenzenes and a bis(azo) compound. It is a conjugate acid of a lissamine fast red(2-).	CC(=O)NC1=CC(=C(C=C1)N=NC2=C(C=CC3=CC(=CC(=C32)O)S(=O)(=O)O)N)S(=O)(=O)O
70680288	The molecule is a saturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of isohexadecanoyl-CoA. Major species at pH 7.3. It is a saturated fatty acyl-CoA(4-), a long-chain fatty acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of an isohexadecanoyl-CoA.	CC(C)CCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O
5460972	The molecule is the L-enantiomer of cysteinate(2-). It has a role as a fundamental metabolite. It is a cysteinate(2-) and a L-alpha-amino acid anion. It is a conjugate base of a L-cysteinate(1-). It is an enantiomer of a D-cysteinate(2-).	C([C@@H](C(=O)[O-])N)[S-]
12775252	The molecule is an amino trisaccharide that is 2-acetamido-2-deoxy-beta-D-glucopyranose in which the hydroxy groups at positions 4 and 6 have been converted into the corresponding alpha-L-fucopyranosyl and 2-acetamido-2-deoxy-beta-D-glucopyranosyl derivatives, respectively. It is an amino trisaccharide, a member of acetamides and a glucosamine oligosaccharide. It derives from a N-acetyl-beta-D-glucosaminyl-(1->4)-alpha-L-fucose.	C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)NC(=O)C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O)O)O
56600471	The molecule is a member of the class of xanthones that is 9,10-dihydroxantho[2,3-c]furan-1-one substituted by a 2-hydroxy-5-oxo-1,2,3,4-tetrahydrodibenzofuran-1-yl moiety at position 2. It has been isolated from the endophytic fungus Microdiplodia species. It has a role as an antifungal agent and a fungal metabolite. It is a member of xanthones, a member of phenols, a secondary alcohol and a cyclic ketone.	C1[C@@H](C(=O)C2=CC=CC=C2[C@@H]1O)[C@H]3C[C@H](C4=CC=CC=C4C3=O)O
6432211	The molecule is a sesquiterpene that is 1,2,3,4,4a,7,8,8a-octahydronaphthalene substituted by methyl groups at positions 1, 1, 4 and 4a and an isopropyl group at position 7 (the 1S,4R,4aR,8aR stereoisomer). It has a role as a plant metabolite. It is a sesquiterpene and a carbobicyclic compound.	CC(C)C1=CC2=C(C=C1)[C@]3(CCCC([C@@H]3CC2)(C)C)C
20279	The molecule is a 2'-deoxyadenosine that is adenosine in which the hydrogen at position 2' is substituted by chlorine. It is a metabolite of the antineoplastic agent, clofarabine. It has a role as a drug metabolite. It is an organochlorine compound and a 2'-deoxyadenosine.	C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=C(N=C32)Cl)N)CO)O
44567046	The molecule is a member of the class of dihydroflavonols that is (2S)-flavan substituted by a hydroxy group at position 3, methoxy groups at positions 7, 2', 4' and 6' and a methylenedihydroxy group across positions 5 and 6. It has been isolated from the leaves of Gordonia chrysandra. It has a role as a plant metabolite. It is a member of dihydroflavonols, a secondary alcohol, a member of methoxybenzenes and a member of phenols. It derives from a hydride of a (2S)-flavan.	COC1=C(C2=C(CC[C@H](O2)C3=CC(=C(C(=C3O)OC)OC)OC)C=C1)OC
53262277	The molecule is an ascorbate that is the conjugate base of L-ascorbic acid, obtained by deprotonation of the 3-hydroxy group. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a cofactor. It is a conjugate base of a L-ascorbic acid.	C([C@@H]([C@@H]1C(=C(C(=O)O1)[O])[O-])O)O
5280889	The molecule is a prostaglandin E. It has a role as a human metabolite. It derives from a prostaglandin E1. It is a conjugate acid of a 6-oxoprostaglandin E1(1-).	CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CC(=O)CCCCC(=O)O)O)O
3083779	The molecule is a methyl-branched fatty acid that is octadecanoic (stearic) acid substituted by a methyl group at position 16. It is a branched-chain saturated fatty acid, a long-chain fatty acid and a methyl-branched fatty acid. It derives from an octadecanoic acid. It is a conjugate acid of a 17-methyloctadecanoate.	CC(C)CCCCCCCCCCCCCCCC(=O)O
50993750	The molecule is a butenolide that is furan-2(5H)-one substituted by a 3,4-dihydroxyphenyl group at position 3 and a 3,4-dihydroxybenzyl group at position 4. It has been isolated from Penicillium species. It has a role as a Penicillium metabolite. It is a butenolide and a polyphenol.	C1C(=C(C(=O)O1)C2=CC=C(C=C2)O)CC3=CC(=C(C=C3)O)O
5281797	The molecule is a member of the class of 7-hydroxyisoflavones that is 7-hydroxyisoflavone substituted by additional hydroxy groups at positions 5, 2' and 4' and a prenyl group at position 3'. It has a role as a metabolite.	CC(=CCC1=C(C2=C(C=C1O)OC=C(C2=O)C3=C(C=C(C=C3)O)O)O)C
23615571	The molecule is dianion of D-ribitol 5-phosphate arising from deprotonation of both phosphate OH groups. It is a conjugate base of a D-ribitol 5-phosphate.	C([C@@H]([C@@H]([C@@H](COP(=O)([O-])[O-])O)O)O)O
953	The molecule is a serine derivative that is serine substituted at the hydroxy atom by a phosphono group. It is a serine derivative, a non-proteinogenic alpha-amino acid and an O-phosphoamino acid. It is a conjugate acid of an O-phosphonatooxyserine(2-).	C(COP(=O)(O)O)C(C(=O)O)N
8292	The molecule is an organic thiophosphate, an organothiophosphate insecticide and an organosulfur compound. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide and an agrochemical. It derives from a 4-(methylsulfinyl)phenol.	CCOP(=S)(OCC)OC1=CC=C(C=C1)S(=O)C
10045178	The molecule is a benzoate ester that is the methyl ester of 2,4,6-trihydroxy-3,5-dimethoxybenzoic acid. Isolated from Pisonia aculeata, it exhibits antitubercular activity. It has a role as an antitubercular agent and a plant metabolite. It is a benzoate ester, a member of phenols and a dimethoxybenzene.	COC1=CC(=CC(=C1O)OC)C(=O)OC2=CC(=CC(=C2CC(=O)OC)O)O
53355896	The molecule is an azaphilone that is the 4'-epimer of chaetoviridin A. It has been isolated from Chaetomium globosum. It has a role as a Chaetomium metabolite. It is a beta-hydroxy ketone, a gamma-lactone, an azaphilone, an enone, an organic heterotricyclic compound, an organochlorine compound and a secondary alcohol.	CC[C@H](C)/C=C/C1=CC2=C(C(=O)[C@@]3(C(=C(C(=O)O3)C(=O)[C@H](C)CC)C2=CO1)C)Cl
70680264	The molecule is a steroid glycoside isolated from the roots of Cynanchum auriculatum and has been shown to exhibit cytotoxicity against human tumour cell lines. It has a role as a metabolite and an antineoplastic agent. It is a 17beta-hydroxy steroid, a cinnamate ester, a methyl ketone, a deoxy hexoside, a steroid ester, a steroid saponin and a tertiary alpha-hydroxy ketone. It derives from a hydride of a pregnane.	C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4C[C@H]([C@@]5([C@@](CC[C@@]5([C@@]4(CC=C3C2)O)O)(C(=O)C)O)C)OC(=O)/C=C(\\C)/C(C)C)C)OC)O
135903081	The molecule is an organic trisodium salt having 3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)-2-{3-[6,8,8-trimethyl-2-phenyl-9-(3-sulfonatopropyl)-8,9-dihydropyrano[3,2-g]quinolin-1-ium-4-yl]prop-2-en-1-ylidene}indoline-5-sulfonate as the counterion. It has a role as a fluorochrome. It contains a DY-687(3-).	CC1(C=C(C2=CC\\3=C(C=C2N1CCCS(=O)(=O)[O-])OC(=C/C3=C\\C=C\\C4=[N+](C5=C(C4(C)CCCC(=O)O)C=C(C=C5)S(=O)(=O)[O-])CCCS(=O)(=O)[O-])C6=CC=CC=C6)CS(=O)(=O)[O-])C.[Na+].[Na+].[Na+]
9543859	The molecule is a 1,2-diacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as stearoyl and (7Z,10Z,13Z,16Z)-docosatetraenoyl respectively. It has a role as a mouse metabolite. It derives from an all-cis-docosa-7,10,13,16-tetraenoic acid and an octadecanoic acid.	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC
18134	The molecule is a sulfonamide that is (ethylamino)acetic acid substituted by a heptadecafluorooctyl group at the sulfur atom. It has a role as a xenobiotic and an environmental contaminant. It is a sulfonamide, an organofluorine compound and a monocarboxylic acid. It derives from a perfluorooctane-1-sulfonic acid and a perfluorooctanesulfonamide.	CCN(CC(=O)O)S(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
14841119	The molecule is a member of the class of 7-hydroxyisoflavones that is daidzein in which the phenyl group is substituted at position 3 by a prenyl group. It is a member of 7-hydroxyisoflavones and a member of daidzeins.	CC(=CCC1=C(C=CC2=C1OC=C(C2=O)C3=CC=C(C=C3)O)O)C
1549061	The molecule is a 2,4-dioxo-1,3-oxazolidine that is 2,4-dioxo-1,3-oxazolidine which is substituted at position 5 by a methyl group and at position 3 by a 3,5-dichlorophenyl group (the trans isomer). A contact fungicide, it blocks the growth of the fungal mycelium and inhibits the germination of fungal spores. It is used on fruit and vegetable crops affected by various fungal diseases. It has a role as a sterol biosynthesis inhibitor and an antifungal agrochemical. It is a dicarboximide, an organochlorine compound, an oxazolidinone and a trans-dioxo-1,3-oxazolidine. It derives from a 3-(3,5-dichlorophenyl)-5-methyl-2,4-dioxo-1,3-oxazolidine-5-carboxylic acid.	C[C@]12C[C@]1(C(=O)N(C2=O)C3=CC(=CC(=C3)Cl)Cl)C
11010621	The molecule is a dipeptide obtained by formal condensation of the carboxy group of pyroglutamic acid with the amino group of glutamine. It has a role as a human metabolite. It derives from a pyroglutamic acid and a glutamine. It is a conjugate acid of a pyroglutamylglutaminate.	C1CC(=O)N[C@@H]1C(=O)N[C@@H](CCC(=O)N)C(=O)O
53239763	The molecule is an enoate ester that results from the condensation of the carboxylic acid group of (+)-abscisic acid with the anomeric hydroxy group of D-glucopyranose. It has a role as a plant metabolite. It is an enoate ester, a D-glucoside and an O-acyl carbohydrate. It derives from a (+)-abscisic acid and a D-glucopyranose.	CC1=CC(=O)CC([C@]1(/C=C/C(=C/C(=O)OC2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)/C)O)(C)C
5355054	The molecule is an oxopurine that is 7H-xanthine bearing an additional amino substituent at position 2. It has a role as a mutagen. It is an oxopurine and an aromatic amine. It derives from a 7H-xanthine.	C1=NC(=C2C(=N1)NC(=O)N2)N
5517	The molecule is a 7-(1-aminopyrrolidin-3-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid that is 1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid in which the pro-S hydrogen at position 7 is substituted by a 3-aminopyrrolidin-1-yl group. It is a 1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid, a primary amino compound, a secondary amino compound, an amino acid, a member of pyrrolidines, a naphthyridine derivative, a difluorobenzene, a fluorine molecular entity and an oxo monocarboxylic acid. It is a conjugate base of a tosufloxacin(1+).	C1CN(CC1N)C2=C(C=C3C(=O)C(=CN(C3=N2)C4=C(C=C(C=C4)F)F)C(=O)O)F
51351803	The molecule is a linear amino tetrasaccharide comprising beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose and beta-D-glucose residues linked sequentially (1->4), (1->6) and (1->4). It has a role as an epitope. It is an amino tetrasaccharide and a glucosamine oligosaccharide.	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O)CO)O)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O)O)O
92136200	The molecule is a peptide anion obtained by deprotonation of the carboxy group of N-(alpha-L-glutamyl)-2-naphthylamine. It is a conjugate base of a N-(alpha-L-glutamyl)-2-naphthylamine.	C1=CC=C2C=C(C=CC2=C1)NC(=O)[C@H](CCC(=O)[O-])N
70678722	The molecule is an inositol phosphophytoceramide(1-) having a tetracosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 of the very-long-chain fatty acid. Major species at pH 7.3. It is a conjugate base of an Ins-1-P-Cer(t18:0/2-OH-24:0).	CCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)N[C@@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)[C@@H]([C@H](CCCCCCCCCCCCCC)O)O)O
3023585	The molecule is an N-(long-chain-acyl)ethanolamine that is the ethanolamide of docosanoic acid. It is a N-(long-chain-acyl)ethanolamine and a N-(saturated fatty acyl)ethanolamine. It derives from a docosanoic acid.	CCCCCCCCCCCCCCCCCCCCCC(=O)NCCO
169485	The molecule is an N-acylglycine in which the acyl group is specified as 2-methyl-3-butenoyl. It has a role as a metabolite.	CC(=CC(=O)NCC(=O)O)C
71306370	The molecule is an oligonucleotide comprising five deoxythymidylic acid residues linked 5'->3'. It contains a thymidine 5'-monophosphate residue, a dTMP 3'-end residue and a dTMP 5'-end residue.	CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O[C@H]3C[C@@H](O[C@@H]3COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O[C@H]5C[C@@H](O[C@@H]5COP(=O)(O)O[C@H]6C[C@@H](O[C@@H]6COP(=O)(O)O)N7C=C(C(=O)NC7=O)C)N8C=C(C(=O)NC8=O)C)N9C=C(C(=O)NC9=O)C)N1C=C(C(=O)NC1=O)C)O
161336	The molecule is a beta-D-glucoside having (2R,3S)-3-[(3alpha-8-carboxy-3-vinyl-8-oxo-3,4-dihydro-2H-imidazol-1-yl)methyl]-2-hydroxy-5-(methoxycarbonyl)-3-vinyl-3,4-dihydro-2H-pyran-4-yl] derivative as the anomeric substituent. It derives from a 3alpha(S)-strictosidine. It is a conjugate acid of a 3alpha(S)-strictosidine beta-D-glucoside(1+).	COC(=O)C1=CO[C@H]([C@@H]([C@@H]1C[C@H]2C3=C(CCN2)C4=CC=CC=C4N3)C=C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
13999769	The molecule is the conjugate base of 2-acetyllactic acid; major species at pH 7.3. It has a role as a human metabolite. It is a hydroxy monocarboxylic acid anion and a methyl-branched fatty acid anion. It is a conjugate base of a 2-acetyllactic acid.	CC(=O)C(C)(C(=O)[O-])O
20839677	The molecule is a lignan with a dibenzocyclooctadiene skeleton isolated from Kadsura ananosma. It has a role as a metabolite and a neuroprotective agent. It is a lignan, an organic heteropentacyclic compound, an oxacycle, an aromatic ether, an enoate ester and a secondary alcohol. It derives from an angelic acid.	C/C=C(/C)\\C(=O)O[C@H]1C2=CC3=C(C(=C2C4=C(C5=C(C=C4C[C@@H]([C@]1(C)O)C)OCO5)OC)OC)OCO3
91825660	The molecule is a platinum coordination entity that is the tetranitrate salt of triplatin. It has a role as an antineoplastic agent. It is a platinum coordination entity and an organic nitrate salt. It contains a triplatin tetranitrate cation.	C(CCCN)CCN.C(CCCN)CCN.N.N.N.N.N.N.[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].Cl[Pt+].Cl[Pt+].[Pt+2]
71296136	The molecule is an acyclic diterpene glycoside consisting of a 20-hydroxygeranyllinalool skeleton conjugated to a malonylglucosyl residue at C-20 and a rhamnosyl(malonyl)glucosyl moiety at C-3. It has a role as a metabolite. It is a disaccharide derivative and a diterpene glycoside. It derives from a lyciumoside III.	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@](C)(CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(/C)\\CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)CC(=O)O)O)O)O)C=C)CO)O)O)O
49792007	The molecule is an organophosphate oxoanion obtained by deprotonation of the carboxy and phosphate OH groups of 2-carboxy-D-arabinitol 1-phosphate; major species at pH 7.3. It is an organophosphate oxoanion and a monocarboxylic acid anion. It is a conjugate base of a 2-carboxy-D-arabinitol 1-phosphate.	C([C@H]([C@H]([C@](COP(=O)([O-])[O-])(C(=O)[O-])O)O)O)O
25322932	The molecule is a peptide anion obtained by deprotonation of both carboxy groups and protonation of the glutamyl amino group of S-(2,4-dinitrophenyl)glutathione; major species at pH 7.3. It is a conjugate base of a S-(2,4-dinitrophenyl)glutathione.	C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])SC[C@@H](C(=O)NCC(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+]
70678947	The molecule is a linear amino tetrasaccharide consisting of two galactosyl residues, one N-acetylglucosaminyl residue and one glucosyl residue (at the reducing end), linked as shown. It is an amino tetrasaccharide and a glucosamine oligosaccharide.	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O
3542	The molecule is a member of the class of isoquinolines that is the sulfonamide obtained by formal condensation of the sulfo group of isoquinoline-5-sulfonic acid with the primary amino group of N(1)-methylpiperazine. It has a role as an EC 2.7.11.13 (protein kinase C) inhibitor. It is a member of isoquinolines, a sulfonamide, a tertiary amino compound and a member of piperazines. It is a conjugate base of a 1-(5-isoquinolinesulfonyl)-2-methylpiperazine(2+).	CC1CNCCN1S(=O)(=O)C2=CC=CC3=C2C=CN=C3
53356686	The molecule is a branched amino hexasaccharide consisting of a beta-D-glucose residue at the reducing end with a beta-D-glucosyl-(1->3)-[beta-D-glucosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-alpha-D-glucosyl-(1->4)]-N-acetyl-beta-D-galactosaminyl moiety attached at the 3-position. It is an amino hexasaccharide and a galactosamine oligosaccharide.	CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@H]3[C@H](O[C@H]([C@@H]([C@H]3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)NC(=O)C)O[C@@H]5[C@H](O[C@@H]([C@H]([C@H]5O)O)O)CO)CO)CO)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
5460957	The molecule is an optically active form of phenylalaninium having L-configuration. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a plant metabolite. It is a phenylalaninium and a L-alpha-amino acid cation. It is a conjugate acid of a L-phenylalanine. It is an enantiomer of a D-phenylalaninium.	C1=CC=C(C=C1)C[C@@H](C(=O)O)[NH3+]
25201943	The molecule is trianion of N(1)-acetylspermine arising from protonation of all three amino groups; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate acid of a N(1)-acetylspermine.	CC(=O)NCCC[NH2+]CCCC[NH2+]CCC[NH3+]
131801235	The molecule is an anionic phospholipid obtained by deprotonation of the phosphate OH group of (S,S)-3-oleoylglycero-1-phospho-1'-glycerol; major species at pH 7.3. It is a conjugate base of a (S,S)-3-oleoylglycero-1-phospho-1'-glycerol.	CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@@H](COP(=O)([O-])OC[C@H](CO)O)O
5460908	The molecule is the D-enantiomer of isoleucinate. It has a role as a Saccharomyces cerevisiae metabolite and a bacterial metabolite. It is an isoleucinate and a D-alpha-amino-acid anion. It is a conjugate base of a D-isoleucine. It is an enantiomer of a L-isoleucinate.	CC[C@@H](C)[C@H](C(=O)[O-])N
11	The molecule is a member of the class of chloroethanes that is ethane substituted by chloro groups at positions 1 and 2.	C(CCl)Cl
439517	The molecule is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of (2S)-2-amino-3-oxopropanoic acid with the hydrazine nitrogen of 4-(hydrazinylmethyl)phenol. It has a role as an antineoplastic agent. It is a monocarboxylic acid amide, a member of phenols and a member of phenylhydrazines. It derives from a 3-amino-N-(4-hydroxyphenyl)propane-1,2-dicarboxamide.	C1=CC(=CC=C1CO)NNC(=O)CC[C@@H](C(=O)O)N
25246122	The molecule is an organic anion that is the conjugate base of sorgoleone, obtained by deprotonation of the hydroxy group at position 2. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a sorgoleone.	COC1=CC(=O)C(=C(C1=O)CCCCCCC/C=C\\C/C=C\\CC=C)[O-]
12587	The molecule is a branched-chain fatty acid that is hexanoic acid (caproic acid) substituted at position 4 by a methyl group. It has a role as a metabolite. It is a branched-chain saturated fatty acid and a medium-chain fatty acid. It is a conjugate acid of an isocaproate.	CC(C)CCC(=O)O
6419954	The molecule is a hydrate that is the monohydrate form of sulfacetamide sodium. It has a role as an EC 2.5.1.15 (dihydropteroate synthase) inhibitor, an antimicrobial agent and an antiinfective agent. It contains a sulfacetamide sodium.	CC(=O)[N-]S(=O)(=O)C1=CC=C(C=C1)N.O.[Na+]
11035822	The molecule is a quassinoid isolated from Quassia indica and has been shown to exhibit antimalarial and cytotoxic activity. It has a role as a metabolite, an antimalarial and an antineoplastic agent. It is a delta-lactone, a cyclic ether, an enone, an organic heteropentacyclic compound, a quassinoid, a secondary alcohol, a diol, a cyclic ketone and a secondary alpha-hydroxy ketone.	CC1=CC(=O)[C@H]([C@]2([C@H]1CC(=O)[C@]34[C@@H]2[C@H]([C@H]5[C@]([C@@H]3C(=O)O5)(OC4)C)O)C)O
70679076	The molecule is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 17 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.	CCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O)O
129626771	The molecule is a phosphatidylethanolamine 34:0 zwitterion obtained by transfer of a proton from the phosphate to the amino group of 1,2-dihexanoyl-sn-glycero-3-phosphoethanolamine; major species at pH 7.3. It is a tautomer of a 1,2-dihexanoyl-sn-glycero-3-phosphoethanolamine.	CCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])OC(=O)CCCCC
10185281	The molecule is a member of the class of 1-benzofurans that is 1-benzofuran substituted by a hydroxy group at position 5, a 2-hydroxy-4-methyl-2-oxopentyl group at position 6, a methyl group at position 7 and a 2-hydroxy-4-methyl-2-oxopent-1-en-1-yl group at position 2. It has been isolated from the roots of Scorzonera judaica. It has a role as a metabolite and a plant metabolite. It is a member of 1-benzofurans, a polyphenol, a methyl ketone, an aromatic ketone and an aromatic ether.	CCC(C)C(=O)C1=C2C(=C(C(=C1O)CC3=C(C(=C(C(=C3O)C)O)C(=O)C(C)C)O)O)C=CC(O2)(C)C
145864719	The molecule is a neoglycolipid consisting of a branched hexasaccharide made up from one lactamized sialyl residue, two galactose residues, one L-fucose residue, one N-acetyl-6-sulfonatoglucosamine residue (with associated sodium cation) and one glucose residue, which at the reducing end is attached glycosidically to a 2-(tetradecyl)hexadecyl group. It is a neoglycolipid, an oligosaccharide sulfate and a glycoside. It contains a delta-lactam ring.	CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COS(=O)(=O)[O-])O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)OC56C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O)O)NC6=O)O)O)O[C@H]7[C@H]([C@@H]([C@@H]([C@@H](O7)C)O)O)O)NC(=O)C)O)O)O.[Na+]
9554	The molecule is a fluoroalkanoic acid that is octanoic acid in which all of the hydrogens in the alkyl chain are replaced by fluorines. It has a role as a xenobiotic and a persistent organic pollutant. It derives from an octanoic acid.	C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
5282457	The molecule is any octadecadienoic acid with double bonds at positions 9 and 11. It is a conjugate acid of a 9,11-octadecadienoate.	CCCCC/C=C/C/C=C/CCCCCCCC(=O)O
1179	The molecule is a uroporphyrinogen. It has a role as a mouse metabolite and a human metabolite. It is a conjugate acid of a uroporphyrinogen III(8-).	C1C2=C(C(=C(N2)CC3=C(C(=C(N3)CC4=C(C(=C(N4)CC5=C(C(=C1N5)CCC(=O)O)CC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O
54706898	The molecule is a member of the class of pyrrolidine-2-ones that is 1,5-dimethylpyrrolidine-2,4-dione substituted by a 1-hydroxy-13-methyltetradecylidene moiety at position 3. Isolated from the marine sponge Melophlus sarasinorum and other species of genus Melophlus, it exhibits cytotoxicity against murine leukemia cell line. It has a role as a metabolite and an antineoplastic agent. It is an enol, a lactam and a member of pyrrolidin-2-ones.	CCC(C)CCCCCCCCCCC(=O)C1=C(C(N(C1=O)C)C)O
29982675	The molecule is a retinoid anion that is the conjugate base of 9-cis-4-oxoretinoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a retinoid anion and an oxo monocarboxylic acid anion. It is a conjugate base of a 9-cis-4-oxoretinoic acid.	CC1=C(C(CCC1=O)(C)C)/C=C/C(=C\\C=C\\C(=C\\C(=O)[O-])\\C)/C
86583377	The molecule is a 1-acyl-sn-glycero-3-phosphoglycerol(1-) obtained by deprotonation of the phosphate OH group of 1-oleoyl-sn-glycero-3-phosphoglycerol; major species at pH 7.3. It is a conjugate base of a 1-oleoyl-sn-glycero-3-phosphoglycerol.	CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC(CO)O)O
25202413	The molecule is a flavonol oxoanion resulting from the deprotonation of the hydroxy group at position 7 of isorhamnetin. The major species at pH 7.3. It is a conjugate base of an isorhamnetin.	COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)[O-])O
56927884	The molecule is an organic zwitterion obtained by transfer of a proton from the carboxy to the amino group of 5-[(2-aminobenzimidazol-6-yl)amino]-5-oxopentanoic acid; major species at pH 7.3. It is a tautomer of a 5-[(2-aminobenzimidazol-6-yl)amino]-5-oxopentanoic acid.	C1=CC2=C(C=C1NC(=O)CCCC(=O)[O-])NC(=[NH+]2)N
91861401	The molecule is an amino disaccharide consisting of beta-D-glucose linked via a (1->3)-glycosidic bond to N-acetyl-beta-D-glucosamine. It is an amino disaccharide, a glucosamine oligosaccharide, an amino sugar and a member of acetamides.	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O
3016	The molecule is a 1,4-benzodiazepinone compound having a methyl substituent at the 1-position, a chloro substituent at the 7-position and a phenyl group at the 5-position. It has a role as a sedative, an anxiolytic drug and a GABA modulator. It is a 1,4-benzodiazepinone and an organochlorine compound.	CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3
138911170	The molecule is a non-proteinogenic dipeptide formed from L-ethylglycine and 4-carboxy-4-oxobutanoic acid residues. It is a conjugate acid of a N-(4-carboxylato-4-oxobutanoyl)-L-ethylglycylglycinate(2-).	CC[C@@H](C(=O)NCC(=O)O)NC(=O)CCC(=O)C(=O)O
91848494	The molecule is an amino disaccharide consisting of a 2-acetamido-2-deoxy-alpha-D-glucopyranosyl residue and a 2-acetamido-2-deoxy-D-glucopyranosyl residue joined by a (1->4) glycosidic bond. It is an amino disaccharide and a member of acetamides.	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@H]2[C@@H]([C@H](OC([C@@H]2NC(=O)C)O)CO)O)CO)O)O
1549103	The molecule is a 2-imidazolinone having a carboxymethyl group at the 4-position and a cis-double bond at the 5-position. It has a role as a metabolite. It is a monocarboxylic acid and a 2-imidazolinone. It derives from a but-2-enoic acid.	C1=C(NC=N1)/C=C\\C(=O)O
49852310	The molecule is a cationic sphingoid obtained by the protonation of the amino group of 3-dehydrosphinganine; major species at pH 7.3. It is a conjugate acid of a 3-dehydrosphinganine.	CCCCCCCCCCCCCCCC(=O)[C@H](CO)[NH3+]
57262456	The molecule is a dipeptide composed of L-glutamine and L-valine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-glutamine and a L-valine.	CC(C)[C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)N)N
91851033	The molecule is a branched amino nonasaccharide comprising eight D-mannosyl residues and one N-acetylglucosamine residue (the latter being located at the reducing end). An intermediate glycan structure of glycosylated proteins.	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O
11564465	The molecule is the stable isotope of lithium with relative atomic mass 7.016349, 99.9885 atom percent natural abundance and nuclear spin 1.	[7Li]
1388675	The molecule is an 8-cyclohexyl-2,3,3a,4,5,6-hexahydropyrazino[3,2,1-jk]carbazole that is the (S)-enantiomer of tetrindole. It is a conjugate base of a (S)-tetrindole(1+). It is an enantiomer of a (R)-tetrindole.	C1CCC(CC1)C2=CC3=C(C=C2)N4CCN[C@@H]5C4=C3CCC5
6436265	The molecule is a sesquiterpene lactone isolated from the leaves of Eremophila mitchellii. It has a role as a plant metabolite. It is a sesquiterpene lactone, an organic heterotetracyclic compound and an alkaloid.	C[C@H]1CCC[C@@H](N1C)/C=C/[C@@H]2[C@H]3CCCC[C@@H]3C[C@H]4[C@@H]2[C@@H](OC4=O)C
52921642	The molecule is an oxime O-ether that is 11alpha-hydroxyprogesterone substituted by a O-(carboxymethyl)oxime group at position 3. It is an oxime O-ether, a 20-oxo steroid and a 11alpha-hydroxy steroid. It derives from an 11alpha-hydroxyprogesterone.	CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C/C(=N/OCC(=O)O)/CC[C@]34C)C)O
80635	The molecule is a sulfonamide obtained by formal condensation of the sulfo group of 4-aminobenzoic acid with the amino group of 4-aminobenzenesulfonic acid. It has a role as a uremic toxin. It is a sulfonamide and an aminobenzoic acid.	C1=CC(=CC=C1C(=O)O)NS(=O)(=O)C2=CC=C(C=C2)N
24778770	The molecule is a 2-acetyl-1-O-acyl-sn-glycero-3-phosphocholine in which the 1-acyl group is specified as palmitoleoyl. It derives from a palmitoleic acid.	CCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C
86289063	The molecule is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of 6-hydro-NADH; major species at pH 7.3. It derives from a NADH(2-). It is a conjugate base of a 6-hydro-NADH.	C1C=CN(C=C1C(=O)N)[C@@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O
86289831	The molecule is an (omega-1)-hydroxy fatty acid that is (10R)-10-hydroxyundecanoic acid in which the 3-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a 3-hydroxy carboxylic acid, a medium-chain fatty acid and a dihydroxy monocarboxylic acid. It derives from a (10R)-10-hydroxyundecanoic acid.	C[C@H](CCCCCC[C@H](CC(=O)O)O)O
72551471	The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,8Z,11Z,14Z,17Z)-3-hydroxyicosatetraenoic acid. It is a (R)-3-hydroxyacyl-CoA, a long-chain fatty acyl-CoA, an unsaturated fatty acyl-CoA and a 3-hydroxy fatty acyl-CoA. It is a conjugate acid of a (3R,8Z,11Z,14Z,17Z)-3-hydroxyicosatetraenoyl-CoA(4-).	CC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O
122391302	The molecule is an N-acyl-L-alpha-amino acid anion resulting from the deprotonation of the carboxy group of N-oleoyl-L-leucine. The major species at pH 7.3. It is a N-acyl-L-alpha-amino acid anion and a N-(fatty acyl)-L-leucine(1-). It is a conjugate base of a N-oleoyl-L-leucine.	CCCCCCCC/C=C\\CCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)[O-]
71768073	The molecule is a member of the class of isocoumarins that is asperentin in which the methoxy group at position 8 has been replaced by a hydroxy group. It has a role as an Aspergillus metabolite and a Chaetomium metabolite. It is a member of isocoumarins, a member of phenols, an aromatic ether and a member of pyrans. It derives from an asperentin.	C[C@H]1C(CC[C@@H](O1)CC2CC3=C(C(=CC(=C3)O)O)C(=O)O2)O
152423	The molecule is an N-{1-[(naphthalen-2-yl)amino]-1-oxo-3-phenylpropan-2-yl}benzamide that is the amide obtained by formal condensation of the carboxy group of N-glycyl-L-phenylalanine with the amino group of 2-aminonaphthalene. It has a role as a chromogenic compound. It is a N-{1-[(naphthalen-2-yl)amino]-1-oxo-3-phenylpropan-2-yl}benzamide and a L-phenylalanine derivative. It is an enantiomer of a N-glycyl-D-phenylalanine 2-naphthylamide.	C1=CC=C(C=C1)C[C@@H](C(=O)NC2=CC3=CC=CC=C3C=C2)NC(=O)CN
86289881	The molecule is an ascarosyloxycarboxylic acid beta-D-glucopyranosyl ester resulting from the formal esterification of the carboxy group of ascr#24 with the anomeric hydroxy group of beta-D-glucopyranose. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside and an ascarosyloxycarboxylic acid beta-D-glucopyranosyl ester. It derives from an ascr#24.	C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCCCC(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O
16961	The molecule is an organic sodium salt that is the disodium salt of dexamethasone phosphate. It has a role as a glucocorticoid receptor agonist. It contains a dexamethasone phosphate(2-).	C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)COP(=O)([O-])[O-])O)C)O)F)C.[Na+].[Na+]
147394	The molecule is a viscumneoside that is viscumneoside III in which the hydroxy group at position 4' has been converted to the corresponding beta-D-glucopyranoside. Found in Viscum coloratum, an evergreen hemiparasitic plant whose stems and leaves are used in traditional Chinese medicine for the treatment of rheumatism. It has a role as a plant metabolite. It is a viscumneoside, a flavanone glycoside, a beta-D-glucoside, a monosaccharide derivative and a member of guaiacols. It derives from a viscumneoside III, a homoeriodictyol and a beta-D-glucose.	COC1=C(C=C(C=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
5281252	The molecule is a carotenol that is alpha-carotene carrying a hydroxy substituent at position 3. It has a role as a marine metabolite. It is a carotenol and a monocarboxylic acid.	CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C=C(\\C)/CCC=C(C)C)/C)/C
73417092	The molecule is a racemate comprising equimolar amounts of (R)- and (S)-lactic acid. It has a role as a food preservative and a milk acidity regulator. It contains a (S)-lactic acid and a (R)-lactic acid.	C[C@H](C(=O)O)O.C[C@@H](C(=O)O)O
118987304	The molecule is a member of the class of cyclobutadipyrimidines that is hexahydro-1,3,6,8-tetraazabiphenylene-2,4,5,7-tetrone carrying two additional amino and methyl substituents at positions 4a and 4b respectively. It has a role as a Mycoplasma genitalium metabolite.	CC12C3C(C1NC(=O)NC2=O)NC(=O)N=C3N
86289598	The molecule is a 3-oxo Delta(4)-steroid that is testosterone carrying an additional oxo group at position 11. It has a role as an androgen, a marine xenobiotic metabolite and a human metabolite. It is a 3-oxo-Delta(4) steroid, an 11-oxo steroid, an androstanoid and a steroid aldehyde. It derives from a testosterone. It derives from a hydride of an androstane.	C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@H]4C(=O)C=O)C
91666360	The molecule is a sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with palmitic acid, and at the 3-position with triacontanoic acid. It has a role as a bacterial metabolite. It derives from an alpha,alpha-trehalose. It is a conjugate acid of a 2-palmitoyl-3,6,6'-tristearoyl-2'-sulfo-alpha,alpha-trehalose(1-).	CCCCCCCCCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)CCCCCCCCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)OS(=O)(=O)O)O)O
86289401	The molecule is a monocarboxylic acid anion that is the conjugate base of 3-(4-oxo-4,5-dihydro-1H-imidazol-5-yl)propanoic acid. It has a role as a human metabolite. It is a conjugate base of a 3-(4-oxo-4,5-dihydro-1H-imidazol-5-yl)propanoic acid. It is a conjugate acid of a 3-(4-oxo-4,5-dihydro-1H-imidazol-5-yl)propanoate(2-).	C1=NC(=C(N1)CCC(=O)[O-])O
25271747	The molecule is a monocarboxylic acid that is (1S)-1-(naphthalen-1-yl)ethanol in which the hydrogen attached to the naphthalenyl carbon is replaced by a 2-carboxy-2-methyl group. It is an aromatic ether, a monocarboxylic acid and a naphthalenecarboxylic acid.	C[C@@H](C1=CC=C(C2=CC=CC=C21)C3CCCCC3)C(=O)O
442771	The molecule is a trihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 2', 4' and 5 and a methoxy group at position 5. It has been isolated from Crotalaria lachnophora. It has a role as a plant metabolite. It is a trihydroxyflavanone and a monomethoxyflavanone. It derives from a flavanone.	COC1=CC(=C(C=C1)C2COC3=CC(=CC(=C3C2=O)O)O)O
52937174	The molecule is an abietane diterpenoid having a hydroxy group at the 11-position and an isopropyl substituent at the 14-position. It derives from a hydride of a podocarpane.	CC(C)C1=C2CC[C@@H]3[C@@](C2=C(C=C1)O)(CCC[C@]3(C)C(=O)O)C
53359350	The molecule is a member of the class of dihydroisocoumarins that is hydrangenol attached to a beta-D-apiofuranosyl-(1->6)-beta-D-glucopyranosyl residue at position 4' via a glycosidic linkage. It has been isolated from the roots of Scorzonera judaica. It has a role as a metabolite and a plant metabolite. It is a member of dihydroisocoumarins, a member of phenols and a disaccharide derivative. It derives from a hydrangenol.	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)OC3=CC=C(C=C3)[C@@H]4CC5=C(C(=CC=C5)O)C(=O)O4)CO)O)O)O)O
5352099	The molecule is a diterpenoid that is 3,4,5,6-tetrahydro-2H-pyran-2-one which is substituted at positions 3, 4, 6, 7, 8 and 8 by methyl, benzene-1,3-diol, 3,3-dimethylallyl, 3-methylbut-1-en-3-yl, 3-methylbut-1-en-3-yl and 3-methylbut-1-en-3-yl groups, respectively (the 3S,4S,5S,6S,7S,8S stereoisomer). It is a diterpenoid, a member of benzenediols, an enone and a secondary alcohol.	CC(=CC[C@@H]1C[C@@]2(C(=O)/C(=C(/C3=CC(=C(C=C3)O)O)\\O)/C(=O)[C@@](C2=O)(C1(C)C)CC=C(C)C)C[C@@H](CC=C(C)C)C(=C)C)C
6857396	The molecule is a member of N-acetylneuraminates. It has a role as a human metabolite and a mouse metabolite. It is a conjugate base of a N-acetylneuraminic acid.	CC(=O)N[C@@H]1[C@H](CC(O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)[O-])O)O
16725794	The molecule is a methyl ester resulting from the formal condensation of the carboxy group of aminocyclopyrachlor with methanol. It has a role as a herbicide. It is a methyl ester, an organochlorine pesticide and a member of pyrimidines. It derives from an aminocyclopyrachlor.	COC(=O)C1=C(C(=NC(=N1)C2CC2)N)Cl
9839333	The molecule is a dipeptide obtained by formal condensation of the carboxy group of L-tryptophan with the amino group of L-proline. It derives from a L-tryptophan and a L-proline.	C1C[C@H](N(C1)C(=O)[C@H](CC2=CNC3=CC=CC=C32)N)C(=O)O
65663	The molecule is an ethyl ester resulting from the formal condensation of the carboxylic group of the epoxide moiety of the antibiotic fulvokin with ethanol. It is an epoxide, a member of imidazoles, a dicarboxylic acid monoamide and an ethyl ester. It derives from a fulvokin.	CCOC(=O)[C@@H]1[C@H](O1)C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C
5312441	The molecule is an octadecenoic acid in which the double bond is located at the 13-position and has Z configuration. It is a conjugate acid of a (13Z)-octadecenoate.	CCCC/C=C\\CCCCCCCCCCCC(=O)O
56955925	The molecule is a branched amino hexasaccharide consisting of a trisaccharide chain of beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-D-glucosamine residues linked sequentially (1->4) and (1->6), to the beta-D-mannose residue of which are linked (1->2) and (1->3) alpha-D-mannose residues. It has a role as a carbohydrate allergen. It is an amino hexasaccharide, a glucosamine oligosaccharide and a high-mannose oligosaccharide.	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)NC(=O)C)O)CO)CO)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)O
6941547	The molecule is a monocarboxylic acid anion that is the conjugate base of (S)-2-(4-chloro-2-methylphenoxy)propanoic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a (S)-mecoprop. It is an enantiomer of a (R)-2-(4-chloro-2-methylphenoxy)propanoate.	CC1=C(C=CC(=C1)Cl)O[C@@H](C)C(=O)[O-]
7641	The molecule is a dicarboxylic acid monoester that is hexanoic acid monoesterified with 4-methylpentan-1-ol and which carries a 4-methylpentan-1-yloxy group at position 6. It is a dicarboxylic acid monoester and a fatty acid ester. It derives from a hexanoic acid.	CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC
53320361	The molecule is a tetrapeptide composed of L-arginine, L-phenylalaninamide, (2S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid and N-acetyl-L-amino acid residues joined in sequence. Leupeptin is a potent inhibitor of both calpain I and II, and is also a weak inhibitor of leukocyte elastase. It has a role as a calpain inhibitor, an elastase inhibitor and a metabolite. It is a tetrapeptide and an isoquinoline-containing amide.	C1C2CC3CC1CC(C2)(C3)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N
44575705	The molecule is a pentacyclic triterpenoid with formula C30H48O4, originally isolated from Tripterygium wilfordii and Tripterygium hypoglaucum. It has a role as a plant metabolite. It is a diol, a hydroxy monocarboxylic acid and a pentacyclic triterpenoid. It derives from a hydride of an oleanane.	C[C@]12CC[C@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4C[C@](C[C@@H]5O)(C)C(=O)O)C)C)C)(C)C)O
135398747	The molecule is a pyridinium ion that is pyridine which is substituted by a hydroxy group at position 2 and an oxo group at position 3, the hydroxy group of which has undergone formal condensation with hydrogen chloride to give the corresponding oxime. It has a role as a cholinesterase reactivator and a cholinergic drug. It is a pyridinium ion, a member of oximes and a hydroxypyridine.	C[N+]1=CC=CC=C1/C=N/O
443450	The molecule is a C20-gibberellin, initially identified in Gibberella fujikuroi. It has a role as a plant metabolite. It is a dicarboxylic acid, a C20-gibberellin and a gibberellin monocarboxylic acid. It is a conjugate acid of a gibberellin A12(2-).	C[C@@]12CCC[C@@]([C@H]1[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)C(=O)O)(C)C(=O)O
126843446	The molecule is a linear seventeen-membered polypeptide comprising the sequence Glu-Asn-Pro-Val-Val-His-Phe-Phe-Lys-Asn-Ile-Val-Thr-Pro-Arg-Thr-Pro-Ser. Corresponds to the sequence of the myelin basic protein 83-99 (MBP83-99) immunodominant epitope with the threonine residue at position 91 replaced by serine [MBP83-99(S(91))]. It has a role as an epitope.	CCC(C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C(C)O)C(=O)N2CCC[C@H]2C(=O)N3CCC[C@H]3C(=O)N4CCC[C@H]4C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC5=CC=CC=C5)NC(=O)[C@H](CC6=CC=CC=C6)NC(=O)[C@H](CC7=CNC=N7)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]8CCCN8C(=O)[C@H](CC(=O)N)N
70680335	The molecule is an amino trisaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose, beta-D-glucopyranose and 2-acetamido-2-deoxy-beta-D-glucopyranose residues joined in sequence by (1->4) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from a beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc and a beta-D-Galp-(1->4)-beta-D-GlcpNAc.	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O)O)O)O
5464344	The molecule is a member of the class of isoquinolines that is quinapril in which the ethyl ester group has been hydrolysed to the corresponding dicarboxylic acid group. The active angiotensin-converting enzyme inhibitor (ACE inhibitor) of the prodrug quinapril. It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor, an antihypertensive agent and a vasodilator agent. It is a member of isoquinolines, a dicarboxylic acid, a tertiary carboxamide and a secondary carboxamide.	C[C@@H](C(=O)N1[C@@H](CN(C1=O)C)C(=O)O)N[C@@H](CCC2=CC=CC=C2)C(=O)O
612831	The molecule is a differentiation-inducing factor that is pentaphenone bearing two chloro substituents at positions 3 and 5, two hydroxy substituents at positions 2 and 6 as well as two methoxy substituents at positions 4 and 5. A secreted, chlorinated molecule that controls cell fate during development of Dictyostelium cells. It has a role as a eukaryotic metabolite and a signalling molecule. It is a differentiation-inducing factor, a dichlorobenzene, a dimethoxybenzene and a member of resorcinols.	CC1=C(C(=C(C(=C1Cl)O)C(=O)C2=C(C=C(C=C2OC)O)C(=O)OC)O)Cl
71581240	The molecule is an unsaturated fatty acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the carboxy group of (9Z)-pentadecenoic acid. It is a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from a coenzyme A. It is a conjugate acid of a (9Z)-pentadecenoyl-CoA(4-).	CCCCC/C=C\\CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
38521	The molecule is a member of the class of guanidines that is 2-amino-1,3-dihydro-2-oxa-4,5-dihydrofuran-1-ylmethanediol in which the hydroxy groups at positions 2 and 3 have been converted to the corresponding 1,3-dihydro-2-oxa-4,5-dihydrofuran-1-ylmethyl ether. A postganglionic adrenergic blocking agent formerly used for the management of hypertension, it has been largely superseded by other drugs less likely to cause orthostatic hypotension (dizzy spells on standing up or stretching). It has a role as an antihypertensive agent and an adrenergic antagonist. It is a member of guanidines and an oxadiazole. It is a conjugate base of a guanadrel(1+).	C1CCC2(CC1)OCC(O2)CN=C(N)N
70697791	The molecule is a sesquiterpene lactone isolated from Artemisia rutifolia and Artemisia iwayomogi and has been shown to inhibit nitric oxide synthase. It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a butan-4-olide, a methyl ketone, a sesquiterpene lactone and an enone.	CC1=C(C(=O)C[C@@H]1OC)[C@@H]2[C@H](C(=C)C(=O)O2)CCC(=O)C
25164049	The molecule is a BODIPY dye having differentially substituted indoleinine units at either end of the molecule. It has a role as a fluorochrome. It derives from a 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene.	[B-]1(N2C(=CC=C2/C=C/C3=CC=C(C=C3)OCC(=O)NCCCCCC(=O)ON4C(=O)CCC4=O)C=C5[N+]1=C(C=C5)C6=CC=CS6)(F)F
45266534	The molecule is an acyl-CoA(4-) that is the tetraanion of 2-methylcrotonoyl-CoA, arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a 2-methylcrotonoyl-CoA.	C/C=C(\\C)/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O
16129635	The molecule is a homodetic cyclic decapeptide consisting of three phenylalanine residues, two L-glutamine residues, one L-asparagine residue, one L-ornithine residue and one L-leucine residue coupled in sequence and cyclised head-to-tail. It has a role as an antibacterial agent and a bacterial metabolite. It is a homodetic cyclic peptide, a macrocycle and a peptide antibiotic.	CC(C)C[C@H]1C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCN)C(C)C)CC3=CC=C(C=C3)O)CCC(=O)N)CC(=O)N)CC4=CC=CC=C4)CC5=CC=CC=C5)CC6=CC=CC=C6
5351216	The molecule is a methylhypoxanthine that is hypoxanthine with the methyl group at position 1. It has a role as a human urinary metabolite and a rat metabolite.	CN1C(=O)C2=C(NC1=O)N=NC=N2
10262598	The molecule is a monoterpenoid acid ester obtained by formal condensation of the carboxy group of 7-deoxyloganetic acid with methanol. It is a monoterpenoid, a lactol and a methyl ester. It derives from a 7-deoxyloganetic acid.	C[C@H]1CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O
3007855	The molecule is a divalent metal chloride composed of zinc and chloride in a 2:1 ratio. It has a role as a fertilizer. It is a divalent metal chloride and a zinc molecular entity.	[Cl-].[Cl-].[Zn+2]
10342293	The molecule is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 3 and 7, isoprenyl groups at positions 4 and 5 and methoxy groups at positions 1 and 6 respectively. It is isolated from Cratoxylum Sumatranum and exhibits cytotoxicity towards the KB (human oral epidermoid) cancer cell line. It has a role as a metabolite and an antineoplastic agent. It is a polyphenol, a member of xanthones and an aromatic ether.	CC(=CCC1=C(C2=C(C=C1O)OC3=C(C=C(C(=C3C2=O)CC=C(C)C)OC)OC)O)C
25240373	The molecule is a triacyl-sn-glycerol in which the acyl groups at positions 1, 2 and 3 are specified as (9Z)-heptadecenoyl, (12Z,15Z)-octadecadienoyl and (9Z)-octadecenoyl respectively. It has a role as a human blood serum metabolite. It is a triacylglycerol 53:4, a triacyl-sn-glycerol and a linoleoyl containing 1,2,3-triacyl-sn-glycerol.	CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC
136084724	The molecule is a L-alpha-amino acid anion that is the conjugate base of L-alaninic acid, obtained by the deprotonation of the carboxy group. It is a conjugate base of a L-alaninic acid.	CC(=CCN=C1C2=C(N=CN2)N(C=N1)CC[C@@H](C(=O)[O-])N)C
25245732	The molecule is a hydroxy fatty acid anion that is the conjugate base of 9,10-epoxy-18-hydroxyoctadecanoic acid arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It derives from a 9,10-epoxyoctadecanoate. It is a conjugate base of a 9,10-epoxy-18-hydroxyoctadecanoic acid.	C(CCCCO)CCCC1C(O1)CCCCCCCC(=O)[O-]
50994838	The molecule is a beta-D-glucoside in which the anomeric position is substituted by a 4-hydroxyphenoxy residue and at position 6 by the [(2E)-3-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)prop-2-enoyl]oxy residue of vanillic acid. Isolated from Grevillea, it exhibits antimalarial activity. It has a role as a metabolite and an antimalarial. It is a beta-D-glucoside, a cyclic ketone, an enoate ester, a monosaccharide derivative and a member of phenols. It derives from a vanillic acid.	C1=CC(=CC=C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3(C=CC(=O)C=C3)O)O)O)OC(=O)/C=C/C4(C=CC(=O)C=C4)O
5288347	The molecule is an amino disaccharide consisting of beta-D-galactose residue attached to N-acetyl-alpha-D-galactosamine via a (1->3)-glycosidic linkage. It has a role as an epitope. It is an amino disaccharide and a galactosamine oligosaccharide.	CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O)CO)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O
46878531	The molecule is an N-substituted pyrraline that is pyrraline in which the hydrogen attached to the pyrrole nitrogen has been replaced by a propyl group.	CCCN1C(=CC=C1C=O)CO
24798695	The molecule is a hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxyadipic acid. It derives from an adipyl-CoA and a 2-hydroxyadipic acid. It is a conjugate acid of a 2-hydroxyadipyl-CoA(5-).	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C(CCCC(=O)O)O)O
119444	The molecule is a 2beta-hydroxy steroid, a 3beta-hydroxy steroid, a 14alpha-hydroxy steroid, a 20-hydroxy steroid, a 26-hydroxy steroid, a 6-oxo steroid, a 22-hydroxy steroid and a phytoecdysteroid.	C[C@H]1[C@@H]([C@H](OC1=O)C)C[C@H]([C@@](C)([C@H]2CC[C@@]3([C@@]2(CC[C@H]4C3=CC(=O)[C@H]5[C@@]4(C[C@@H]([C@@H](C5)O)O)C)C)O)O)O
129626772	The molecule is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl groups at positions 1 and 2 are both specified as hexanoyl. It is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine and a hexanoate ester. It is a tautomer of a 1,2-dihexanoyl-sn-glycero-3-phosphoethanolamine zwitterion.	CCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCC
46878378	The molecule is a flavonoid oxoanion obtained by deprotonation of the 5-hydroxy group of 2,3-dihydrobiochanin A. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as a metabolite. It is a conjugate base of a 2,3-dihydrobiochanin A.	COC1=CC=C(C=C1)C2COC3=CC(=CC(=C3C2=O)[O-])O
516893	The molecule is a potassium salt that is the monopotassium salt of carbonic acid. It has a role as a catalyst, a fertilizer and a flame retardant. It is a carbonate salt and a potassium salt.	C(=O)(O)[O-].[K+]
144935309	The molecule is an aminouracil that is D-ribitol in which the hydroxy group at position 1 is substituted by the 6-amino group of 6-amino-5-(2-oxopropylideneamino)uracil. Unstable mucosal-associated invariant T (MAIT)-activating antigen, formed by non-enzymatic reaction between 5-amino-6-D-ribitylaminouracil and glyoxal. It has a role as an antigen.	CC(=O)C=NC1=C(NC(=O)NC1=O)NC[C@@H]([C@@H](CCO)O)O
71298228	The molecule is an amino pentasaccharide consisting of beta-D-galactopyranosyl, 2-acetamido-beta-D-galactopyranosyl, alpha-D-galactopyranosyl, beta-D-galactopyranosyl and 2-acetamido-D-glucopyranosyl residues joined in sequence by (1->3), (1->3), (1->4) and (1->4) glycosidic linkages. It is an amino pentasaccharide and a member of acetamides.	C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@H]3[C@H]([C@H](OC([C@@H]3NC(=O)C)O)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)NC(=O)C)O)CO)O)O)O)O)O
447877	The molecule is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (R)-3-hydroxydecanoic acid. It is a (R)-3-hydroxyacyl-CoA and a 3-hydroxydecanoyl-CoA. It is a conjugate acid of a (R)-3-hydroxydecanoyl-CoA(4-).	CCCCCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O
165627	The molecule is the D-enantiomer of 2-aminoadipic acid. It is a conjugate acid of a D-2-aminoadipate(2-). It is an enantiomer of a L-2-aminoadipic acid.	C(C[C@H](C(=O)O)N)CC(=O)O
65552	The molecule is a member of the class of iodothyronines that is 3,5,3'-triiodothyropyruvic acid in which the phenolic hydroxy group has been replaced by a 2-hydroxy-4,5-diiodophenyl group. Although structurally related to thyroxine, its metabolic activity is much lower. It is an iodothyronine, a member of iodobenzenes, a 2-hydroxy monocarboxylic acid, a member of phenols and a non-proteinogenic alpha-amino acid.	C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)CC(=O)O
56659551	The molecule is a neolignan isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a neolignan, a furofuran, a primary alcohol, a secondary alcohol and a dimethoxybenzene.	COC1=CC(=CC(=C1O[C@@H](CO)[C@@H](C2=CC(=C(C=C2)O)OC)O)OC)[C@H]3[C@@H]4CO[C@H]([C@@H]4CO3)C5=CC(=C(C(=C5)OC)O[C@@H](CO)[C@@H](C6=C(C(=CC=C6)O)OC)O)OC
447154	The molecule is an N-acyl-L-glutamine that is an epitope containing a 4-phenylphosphonopentanoyl group. It has a role as an epitope. It is a N-acyl-L-glutamine, an organic phosphonate and a dicarboxylic acid monoamide.	C1=CC=C(C=C1)CCNC(=O)COP(=O)([C@@H](CC2=CC=CC=C2)NC(=O)CCCC(=O)O)O
21597398	The molecule is a dicarboxylic acid monoamide obtained by the formal condensation of the carboxylic group of oxirane-2,3-dicarboxylic acid with the amino group of N-(4-aminobutyl)-L-tyrosinamide (the 2S,3S stereoisomer). An antibiotic isolated from the fermentation broth of Penicillium citrinum, it acts as a potent inhibitor of cysteine protease. It has a role as a cysteine protease inhibitor, an antimicrobial agent and a Penicillium metabolite. It is an epoxide, a monocarboxylic acid, a primary amino compound, a secondary amino compound and a dicarboxylic acid monoamide.	C1=CC(=CC=C1C[C@@H](C(=O)NCCCCN)NC(=O)[C@@H]2[C@H](O2)C(=O)O)O
21843	The molecule is a vinylaziridine that consists of aziridine having a single vinyl group located at position 3. It is a vinylaziridine and a member of 2-vinylaziridines.	C=CN1CC1
444234	The molecule is an organic cation that is the conjugate acid of 1H-imidazole. It is a conjugate acid of a 1H-imidazole.	C1=C[NH+]=CN1
92136117	The molecule is a carbohydrate sulfonate that is D-gluconic acid in which the hydroxy group at position 6 is replaced by a sulfo group. It is a carbohydrate acid derivative and a carbohydrate sulfonate. It derives from a D-gluconic acid. It is a conjugate acid of a 6-deoxy-6-sulfo-D-gluconate(2-).	C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)S(=O)(=O)O
23421197	The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of D-galactopyranose 6-phosphate. It is a conjugate base of a D-galactopyranose 6-phosphate.	C([C@@H]1[C@@H]([C@@H]([C@H](C(O1)O)O)O)O)OP(=O)([O-])[O-]
9795157	The molecule is a galactose sulfate that is D-galactopyranose carrying a single sulfo substituent at position 6. It derives from a D-galactopyranose.	C([C@@H]1[C@@H]([C@@H]([C@H](C(O1)O)O)O)O)OS(=O)(=O)O
9500	The molecule is an aminonicotinamide in which the amino group is situated at position 6 of the pyridine ring. It has a role as a metabolite. It is an aromatic amide, an aminopyridine and an aminonicotinamide. It derives from a nicotinamide.	C1=CC(=NC=C1C(=O)N)N
51399572	The molecule is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of mupirocin. It is a conjugate base of a mupirocin.	C[C@H]([C@H]1[C@@H](O1)C[C@H]2CO[C@H]([C@@H]([C@@H]2O)O)C/C(=C/C(=O)OCCCCCCCCC(=O)[O-])/C)[C@H](C)O
4685776	The molecule is a pyridinium ion obtained by protonation of the pyridine nitrogen of GS4012 free base. It is a conjugate acid of a GS4012 free base.	COC1=CC=C(C=C1)SCCC2=CC=[NH+]C=C2
53262356	The molecule is a saturated acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of hexanoyl-CoA; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a saturated fatty acyl-CoA(4-), a medium-chain fatty acyl-CoA(4-) and a straight-chain fatty acyl-CoA(4-). It is a conjugate base of a hexanoyl-CoA.	CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O
7789	The molecule is a hydroxyoctadecanoic acid in which the hydroxy substituent is located at position 12. It is a conjugate acid of a 12-hydroxyoctadecanoate.	CCCCCCC(CCCCCCCCCCC(=O)O)O
11494158	The molecule is a polyunsaturated fatty acid that is docosa-10,12-dien-18-ynoic acid in which the terminal acetylenic hydrogen is replaced by a 2-furyl group. Shows potent and broad-spectrum activity in vitro against Candida, Aspergillus, and Trichophyton spp.. It has a role as an antifungal agent and a plant metabolite. It is an acetylenic fatty acid, a member of furans, a polyunsaturated fatty acid and an olefinic fatty acid.	C1=COC(=C1)CCCCCCCCCCCC#CC#CCCCC(=O)O
6436079	The molecule is an apo carotenoid triterpenoid compound arising from oxidative degradation of the beta,beta-carotene skeleton at the 8'-position. It is an enal and an apo carotenoid triterpenoid.	CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C\\C=O)/C)/C
444167	The molecule is an N-acyl-amino acid that consists of 6-aminohexanoic acid bearing an N-(4-hydroxy-3-nitrophenyl)acetyl substituent. It is a N-acyl-amino acid and a member of 2-nitrophenols. It derives from a 6-aminohexanoic acid.	C1=CC(=C(C=C1CC(=O)NCCCCCC(=O)O)[N+](=O)[O-])O
91848035	The molecule is a trisaccharide consisting of two beta-D-galactopyranose residues and a D-glucopyranose residue joined in sequence by (1->3) and (1->4) glycosidic bonds. It derives from a beta-(1->3)-galactobiose and a lactose.	C([C@@H]1[C@@H]([C@H]([C@H](O1)O[C@H]2[C@H](O[C@@H]([C@@H]2O)O[C@H]3[C@@H]([C@H](OC([C@@H]3O)O)CO)O)CO)O)O)O
46906055	The molecule is the tetra-anion obtained by removal of all of the protons from the phosphate groups of D-glycero-beta-D-manno-heptose 1,7-bisphosphate. It is a conjugate base of a D-glycero-beta-D-manno-heptose 1,7-bisphosphate.	C([C@H]([C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)OP(=O)([O-])[O-])O)O)O)O)OP(=O)([O-])[O-]
40488837	The molecule is a 14,15-EET(1-) that is the conjugate base of (14R,15S)-EET, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (14R,15S)-EET. It is an enantiomer of a (14S,15R)-EET(1-).	CCCCC[C@H]1[C@H](O1)C/C=C\\C/C=C\\C/C=C\\CCCC(=O)[O-]
56655722	The molecule is a triterpenoid saponin of the type of cucurbitane glycosides isolated from Machilus yaoshansis. It has a role as a plant metabolite. It is a beta-D-glucoside, a cucurbitacin, a monosaccharide derivative, a triterpenoid saponin, a N-methylpiperazine and a tertiary alpha-hydroxy ketone.	C[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C=C(C(=O)C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)[C@](C)(C(=O)C[C@@H]6C(OC(=O)N6)(C)C)O)O
101688128	The molecule is a steroid saponin isolated from Ornithogalum saundersiae and Galtonia candicans and has been shown to exhibit cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a beta-D-glucoside, an acetate ester, a 17-hydroxy steroid, a steroid saponin and a member of furans.	CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@@H]3CCOC(=O)C3=CO2)C=C)OC(=O)C)OC(=O)C)OC(=O)C4=C(C(=CC=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O
70698172	The molecule is a lignan that is tetrahydrofuran-3,4-dione substituted by a 4-hydroxy-3-methoxyphenyl group at position 5 and a hydroxymethyl group at position 2 (the 2R,3R,4R-stereoisomer). It has been isolated from Taxus yunnanensis. It has a role as a plant metabolite. It is a lignan, a member of oxolanes, a member of phenols and a beta-hydroxy ketone.	COC1=C(C=CC(=C1)[C@@H]2[C@H]([C@H](CO2)C(=O)C3=CC(=C(C=C3)O)OC)CO)O
45266554	The molecule is an acyl-CoA oxoanion arising from deprotonation of the phosphate, diphosphate and carboxy groups of (3S)-3-carboxy-3-hydroxypropanoyl-CoA; major species at pH 7.3. It is a conjugate base of a (3S)-3-carboxy-3-hydroxypropanoyl-CoA.	CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)C[C@@H](C(=O)[O-])O)O
110635	The molecule is a benzodioxole that is 3,4,5,6-tetrahydro-2H-1,4-benzodioxole which is substituted at position 3 by a 1-methyl-5-oxo-2,5-dihydro-1H-imidazol-2-yl group and at position 7 by a 3-methyl-1,3-dioxol-5-yl group. A potent and selective inhibitor of ATPase activity of non-muscle myosin II. It has a role as an inhibitor. It is a benzodioxole, a member of imidazolones and an aromatic ketone.	CN1CC(=O)N2[C@@H](C1=O)CC3=C([C@H]2C4=CC5=C(C=C4)OCO5)NC6=CC=CC=C36
70856898	The molecule is a member of the class of morpholines that is 2,6-dimethylmorpholine in which the hydrogen attached to the nitrogen is replaced by a dodecyl group. The configuration at positions 2 and 6 is unknown or unspecified. It has a role as an antifungal agrochemical. It is a member of morpholines and a tertiary amino compound.	CCCCCCCCCCCN1CC(OC(C1)C)C
33605	The molecule is a member of the class of pyrimidines that is pyrimidin-5-ylmethanol in which one of the hydrogens attached to the carbon bearing the hydroxy group is replaced by a 4-chlorophenyl group while the other is replaced by a 3-chlorophenyl group. It is a member of monochlorobenzenes and a member of pyrimidines.	C1=CC=C(C=C1)C(C2=C(C=C(C=C2)Cl)Cl)(C3=CN=CN=C3)O
135926581	The molecule is a carboxylic acid anion obtained by deprotonation of the phosphate and carboxy groups of 5,10-methylene-5,6,7,8-tetrahydromethanopterin. Major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a carboxylic acid anion and an organophosphate oxoanion. It is a conjugate base of a 5,10-methylene-5,6,7,8-tetrahydromethanopterin.	C[C@H]1[C@@H]2[C@H](N(C=[N+]2C3=C(N1)N=C(NC3=O)N)C4=CC=C(C=C4)C[C@@H]([C@@H]([C@@H](CO[C@@H]5[C@@H]([C@@H]([C@H](O5)COP(=O)([O-])O[C@@H](CCC(=O)[O-])C(=O)[O-])O)O)O)O)O)C
119058222	The molecule is a docosanoid anion that is the conjugate base of (13S,14S)-epoxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion, a long-chain fatty acid anion and a polyunsaturated fatty acid anion. It is a conjugate base of a (13S,14S)-epoxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid.	CC/C=C\\C/C=C\\C[C@H]1[C@@H](O1)/C=C/C=C/C=C\\C/C=C\\CCC(=O)[O-]
76962957	The molecule is an ammonium salt resulting from the formal reaction of the carboxy group of (R)-imazaquin with 1 mol eq. of ammonia. It contains a (R)-imazaquin(1-). It is an enantiomer of a (S)-imazaquin-ammonium.	CC(C)[C@@]1(C(=O)NC(=N1)C2=NC3=CC=CC=C3C=C2C(=O)[O-])C.[NH4+]
9929643	The molecule is a macrolide that is a 14-memebered macrocycle fused to a 1,3-dihydroxybenzene. Isolated from Fungi, it exhibits inhibitory activity against NF-kappaB. It has a role as a NF-kappaB inhibitor and a fungal metabolite. It is a macrolide, a member of phenols, an epoxide, a secondary alcohol and a secondary alpha-hydroxy ketone.	C[C@H]1C/C=C\\C(=O)[C@H]([C@H](C[C@@H]2[C@H](O2)C3=C(C(=CC(=C3)OC)O)C(=O)O1)O)O
9953940	The molecule is a member of the class of pyrazoles that is 1H-pyrazole that is substituted at positions 1, 3, 4, and 5 by 2,6-dichloro-4-(trifluoromethyl)phenyl, cyano, (trifluoromethyl)sulfanediyl, and amino groups, respectively. It is a member of pyrazoles, a dichlorobenzene, a nitrile and a member of (trifluoromethyl)benzenes.	C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)SC(F)(F)F)N)Cl)C(F)(F)F
19770548	The molecule is a glycol that is dotriacontane bearing two hydroxy substituents located at positions 1 and 2. It derives from a dotriacontane.	CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(CO)O
135912260	The molecule is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of 5-(3-carboxy-3-oxoprop-1-en-1-yl)-4-hydroxy-6-oxo-1,6-dihydropyridine-2-carboxylic acid. It is a conjugate base of a 5-(3-carboxy-3-oxoprop-1-en-1-yl)-4-hydroxy-6-oxo-1,6-dihydropyridine-2-carboxylic acid.	C1=C(NC(=O)C(=C1[O-])/C=C/C(=O)C(=O)O)C(=O)[O-]
12590335	The molecule is a sphingoid that is tetradecasphinganine bearing an additional amino substituent at position 1. It is a sphingoid and an aminodiol. It derives from a tetradecasphing-4-enine. It is a conjugate base of a tetradecasphinganine(1+).	CCCCCCCCCCC[C@H]([C@H](CO)N)O
36687778	The molecule is an ammonium ion derivative resulting from the protonation of the tertiary amino group of alverine. It is a conjugate acid of an alverine.	CC[NH+](CCCC1=CC=CC=C1)CCCC2=CC=CC=C2
56951734	The molecule is a glycodihydroceramide having a D-galactopyranosyl residue at the O-4 position and a hexadecanoyl group attached to the nitrogen. It derives from a D-galactopyranose and a hexadecanoic acid.	CCCCCCCCCCCCCCC[C@H]([C@H](COC1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCCCCCCCCCC)O
9908268	The molecule is a phosphate monoester that is the phosphorylated analogue of fingolimod. It has a role as an immunosuppressive agent, a sphingosine-1-phosphate receptor agonist and a prodrug. It derives from a fingolimod. It is a conjugate base of a fingolimod-phosphate(1+).	CCCCCCCCC1=CC=C(C=C1)CCC(CO)(COP(=O)(O)O)N
6992367	The molecule is a dipeptide obtained by formal condensation of the carboxy group of L-aspartic acid with the amino group of L-leucine. It derives from a L-aspartic acid and a L-leucine.	CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)N
91851111	The molecule is a branched amino oligosaccharide that is a heptadecasaccharide derivative consisting of a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues (one of which is at the reducing end) all linked in sequence (1->4), to the mannosyl residue of which are linked (1->3) and (1->6) N-acetyl-beta-D-glucosaminyl-(1->4)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl linear hexasaccharide units. It is an amino oligosaccharide and a glucosamine oligosaccharide.	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O
6436223	The molecule is a macrolide consisting resulting from the formal lactonisation of the carboxy group of (2E,4E,6R,7S,8S,10E,12E,14S,15R,16S,17R,18S)-18-[(2R,4R,5S,6R)-4-{[(2E)-3-carboxyprop-2-enoyl]oxy}-2-hydroxy-5,6-dimethyltetrahydro-2H-pyran-2-yl]-7,15,17-trihydroxy-14-methoxy-2,4,6,8,10,16-hexamethylnonadeca-2,4,10,12-tetraenoic acid with the hydroxy group at position 15. It is active against SV40 tumour cells, and inhibits the growth of solid tumour-derived cell lines such as DLD-1 human colon cancer cells with increased cells in G1 and S phases. It has a role as an antimicrobial agent, an antineoplastic agent and a bacterial metabolite. It is a macrolide, a cyclic hemiketal, a member of oxanes, a secondary alcohol, an enoate ester, an alpha,beta-unsaturated monocarboxylic acid and an ether.	C[C@H]1C/C(=C/C=C/[C@@H]([C@H](OC(=O)/C(=C/C(=C/[C@H]([C@H]1O)C)/C)/OC)[C@@H](C)[C@H]([C@H](C)[C@]2(C[C@H]([C@@H]([C@H](O2)C(C)C)C)O)O)O)OC)/C
439715	The molecule is a 2',3'-cyclic purine nucleotide. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a 2',3'-cyclic UMP(1-).	C1=CN(C(=O)NC1=O)[C@H]2[C@H]3[C@@H]([C@H](O2)CO)OP(=O)(O3)O
90657180	The molecule is an S-substituted glutathione(1-) obtained by deprotonation of the the two carboxy groups and protonation of the glutamyl amino group of S-methylthioglucosylglutathione; major species at pH 7.3. It is a conjugate base of a S-methylthioglucosylglutathione.	CSCCC/C(=N\\O)/SC[C@@H](C(=O)NCC(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+]
4419940	The molecule is a nitrobenzoate that is the conjugate base of 4-nitrobenzoic acid. It derives from a benzoate. It is a conjugate base of a 4-nitrobenzoic acid.	C1=CC(=CC=C1C(=O)[O-])[N+](=O)[O-]
58321253	The molecule is an organosulfonate oxoanion obtained by the removal of a proton from both of the sulfo groups of 4-aminoazobenzene-3,4'-disulfonic acid. It is a conjugate base of a 4-aminoazobenzene-3,4'-disulfonic acid.	C1=CC(=CC=C1N=NC2=CC(=C(C=C2)N)S(=O)(=O)[O-])S(=O)(=O)[O-]
90657283	The molecule is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of dTDP-4-dehydro-2,3,6-trideoxy-alpha-D-glucose; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a dTDP-4-dehydro-2,3,6-trideoxy-alpha-D-glucose.	C[C@@H]1C(=O)CC[C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O
72551476	The molecule is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,23Z,26Z,29Z,32Z,35Z)-octatriacontahexaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,23Z,26Z,29Z,32Z,35Z)-octatriacontahexaenoyl-CoA.	CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O
43594	The molecule is a cephalosporin compound having (1-sulfanyl-1,3-tetrazol-5-yl)sulfanylmethyl and [(2R)-2-amino-2-(4-hydroxyphenyl)]acetamido side-groups. It has a role as an antibacterial drug. It is a cephalosporin, a member of tetrazoles, a member of phenols and an amino acid amide.	C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)O)C(=O)O)CSC4=NN=NN4CS(=O)(=O)O
521293	The molecule is a nitrile that is hydrogen cyanide in which the hydrogen has been replaced by an oxo group. It is a nitrile and a one-carbon compound. It derives from a hydrogen cyanide.	C#[N+][O-]
132472305	The molecule is a 1,2-diacyl-sn-glycero-3-phosphatidyl-1-O-hexadecenoyl-2-O-linoleoyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as palmitoyl and linoleoyl respectively. It has a role as a mouse metabolite and a rat metabolite.	CCCCCCCCCCCC/C=C/CC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)COP(=O)(O)OCC(CO)O
78373	The molecule is a diether that is the dimethyl ether of N,N-dimethylformamidine. It is a diether and a member of formamidines.	CN(C)C(OC)OC
3002216	The molecule is a sesquiterpene alkaloid that is isolated from Tripterygium wilfordii. It has a role as a plant metabolite. It is an acetate ester, a dihydroagarofuran sesquiterpenoid, a macrolide, a pyridine alkaloid and a sesquiterpene alkaloid.	C[C@H]1[C@@H](C(=O)O[C@H]2[C@@H]([C@@H]([C@]3([C@@H]([C@@H]([C@@H]4[C@H]([C@@]3([C@@]2(C)O)O[C@]4(COC(=O)C5=C1N=CC=C5)C)O)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C
10366522	The molecule is a pentacyclic triterpenoid with formula C29H42O4, originally isolated from Tripterygium sp. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a hydroxy monocarboxylic acid and a member of catechols.	CC1=C2C=C[C@@]3(C(=CC[C@@]4([C@@]3(CC[C@@]5([C@H]4C[C@](CC5)(C)C(=O)O)C)C)C)C2=CC(=C1O)O)C
6993401	The molecule is a dipeptide obtained by formal condensation of the carboxy group of L-tryptophan with the amino group of L-alanine. It derives from a L-tryptophan and a L-alanine. It is a tautomer of a Tyr-Ala zwitterion.	C[C@@H](C(=O)O)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)N
1978	The molecule is a propanolamine that is the 3-acetyl derivative of acebutolol. A selective beta1-receptor blocker, it is used in the treatment of glaucoma as well as hypertension, arrhythmias, and coronary heart disease. It has a role as a beta-adrenergic antagonist, an antihypertensive agent and an antiglaucoma drug. It is a propanolamine, a secondary alcohol, a member of acetamides and a secondary amino compound. It derives from an acebutolol. It is a conjugate base of an acebutolol 3-acetate(1+).	CCCC(=O)NC1=CC(=C(C=C1)OCC(CNC(C)C)O)C(=O)C
71296164	The molecule is a kanamycin that is kanamycin A in which the 2'-hydroxy group has been oxidised to the corresponding ketone. It derives from a kanamycin A. It is a conjugate base of a 2'-oxokanamycin(4+).	C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2C(=O)[C@H]([C@@H]([C@H](O2)CN)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)N)O)N
54686764	The molecule is the hydrochloride salt of oxytetracycline. It is used for the treatment of Lyme disease, acne and bronchitis, as well as for hyponatraemia (low blood sodium concentration) due to the syndrome of inappropriate antidiuretic hormone (SIADH) where fluid restriction alone has been ineffective. It has a role as an antibacterial drug. It contains an oxytetracycline.	CN(C)[C@H]1[C@@H]2C[C@@H]3[C@@H](C4=C(C=CC(=C4C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)O)O)Cl)O.Cl
130904	The molecule is a 3-oxo Delta(4)-steroid that is norgestrel in which the hydroxy group has been converted to its acetate ester. It has a role as a contraceptive drug and a hormone antagonist. It is a 3-oxo-Delta(4) steroid, an acetate ester and a tertiary amino compound. It derives from a norgestrel. It derives from a hydride of an estrane.	CC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H](C3=C4CCC(=O)C=C4CC[C@@H]23)C5=CC=C(C=C5)N(C)C)C)OC(=O)C
70680268	The molecule is a phenolate anion obtained by deprotonation of the hydroxy group of 4-hydroxy-3-nitrophenylacetaldehyde. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 4-hydroxy-3-nitrophenylacetaldehyde.	C1=CC(=C(C=C1CC=O)[N+](=O)[O-])[O-]
86289376	The molecule is a 2-acyl-sn-glycero-3-phospho-L-serine(1-) that is the conjugate base of 2-arachidonoyl-sn-glycero-3-phospho-L-serine, obtained by deprotonation of the phosphate OH group; major species at pH 7.3. It is a conjugate base of a 2-arachidonoyl-sn-glycero-3-phospho-L-serine.	CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O[C@H](CO)COP(=O)([O-])OC[C@@H](C(=O)[O-])[NH3+]
11619632	The molecule is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3, 6 and 8, isoprenyl groups at positions 4 and 5 and a 2-methylbut-3-en-2-yl group at position 7. It is isolated from Cratoxylum Sumatranum and exhibits cytotoxicity towards the KB (human oral epidermoid) cancer cell line. It has a role as a metabolite and an antineoplastic agent. It is a polyphenol and a member of xanthones.	CC(=CCC/C(=C/CC1=C2C(=CC(=C1O)O)C(=O)C3=C(O2)C=C(C(=C3O)CC=C(C)C)O)/C)C
25202509	The molecule is an organophosphate oxoanion that is the conjugate base of CDP-choline, obtained by deprotonation of the diphosphate OH groups; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a CDP-choline.	C[N+](C)(C)CCOP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O
441107	The molecule is a member of the class of pretetramides that is 6-methyltetracene-2-carboxamide carrying five hydroxy substituents at positions 1, 3, 4, 10 and 11. It has a role as a bacterial metabolite. It is a conjugate acid of a 6-methylpretetramide(1-).	CC1=C2C=CC=C(C2=C(C3=C1C=C4C=C(C(=C(C4=C3O)O)C(=O)N)O)O)O
49852315	The molecule is an organic anion that is the conjugate base of aureusidin, obtained by selective deprotonation of the 6-hydroxy group. It is a conjugate base of an aureusidin.	C1=CC(=C(C=C1/C=C\\2/C(=O)C3=C(C=C(C=C3O2)O)O)O)[O-]
5505	The molecule is an N-sulfonylurea that is urea in which a hydrogen attached to one of the nitrogens is substituted by 4-methylbenzenesulfonyl group and a hydrogen attached to the other nitrogen is substituted by propyl group. It has a role as a hypoglycemic agent and an insulin secretagogue.	CCCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)C
135398604	The molecule is a dicarboxylic acid and a member of dihydrofolic acids. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a dihydrofolate(2-).	C1C(=NC2=C(N1)N=C(NC2=O)N)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O
216283	The molecule is a monosaccharide derivative that is beta-D-glucopyranose in which the hydroxy group at position 1 is substituted by a [(2S)-2-(2-hydroxypropan-2-yl)-7-oxo-2,3-dihydro-7H-furo[3,2-g]chromen-7-yl]oxy group. A natural product found in several plant species including Ruta graveolens and Citropsis articulata, it exhibits antimalarial, antibacterial and anticancer activities. It has a role as a metabolite, an antibacterial agent, an antineoplastic agent, an antimalarial and an antiplasmodial drug. It is a beta-D-glucoside, a monosaccharide derivative and a member of psoralens.	CC(C)([C@@H]1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
28928	The molecule is a silyl chloride consisting of pentane having a central silicon atom covalently bound to one chloro and three methyl groups. It derives from a hydride of a pentane.	CC(C)(C)[Si](C)(C)Cl
67495	The molecule is a mancude organic heterotricyclic parent that is dibenzothiepine in which the d and e sides of the benzene ring are joined to the b and f sides of the thiene ring respectively. It is a mancude organic heterotricyclic parent, an organosulfur heterocyclic compound and a member of thianthrenes.	C1C2=CC=CC=C2SC3=CC=CC=C31
91826591	The molecule is a organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of acetyl dihydrogen phosphate. It is a conjugate base of an acetyl dihydrogen phosphate.	C(=O)([O-])OP(=O)(O)[O-]
60962	The molecule is a hydrochloride obtained by combining phenylhydrazine with one molar equivalent of hydrochloric acid. It is a member of phenylhydrazines and a hydrochloride. It contains a phenylhydrazinium.	C1=CC=C(C=C1)NN.Cl
9863607	The molecule is a sesterterpenoid based on the caryophyllene ring system. Isolated from the fungal fermentation broth of Chrysosporium pilosum, it exhibits antifungal activity. It has a role as a metabolite and an antifungal agent. It is a sesterterpenoid, a terpene lactone, a tertiary alcohol and an organic heterotetracyclic compound.	C/C/1=C\\CC(/C=C/C[C@@]2([C@@H](CC1)[C@H]3[C@@H]4[C@H](CO3)C(=O)C(=C4O2)O)C)(C)C
6329	The molecule is a primary aliphatic amine that is a methyl derivative of ammonia. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a primary aliphatic amine and a one-carbon compound. It is a conjugate base of a methylammonium.	CN
439713	The molecule is the (R)-(-)-enantiomer of allantoin. It has a role as a mouse metabolite. It is an enantiomer of a (S)-(+)-allantoin.	[C@@H]1(C(=O)NC(=O)N1)NC(=O)N
45480563	The molecule is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at C-1 and C-2 are hexadecanoyl and 10-(7-nitrobenzo-2,1,3-oxadiazol-4-yl)decanoyl respectively. It has a role as a fluorescent probe. It is a 1,2-diacyl-sn-glycero-3-phosphocholine and a C-nitro compound.	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCNC1=CC=C(C2=NON=C12)[N+](=O)[O-]
129900409	The molecule is a polysaccharide acid oxoanion resulting from the deprotonation of all three carboxy groups of alpha-D-GlcpNAc-(1->4)-beta-D-GlcpA-(1->4)-alpha-D-GlcpNAc-(1->4)-beta-D-GlcpA-(1->4)-alpha-D-GlcpNAc-(1->4)-beta-D-GlcpA-(1->4)-alpha-D-GlcpNAc-(1->4)-beta-D-GlcpA-(1->6)-alpha-L-Fucp-(1->6)-beta-D-GlcpA-(1->6)-beta-D-GlcpA. The major species at pH 7.3. It is a conjugate base of an alpha-D-GlcpNAc-(1->4)-beta-D-GlcpA-(1->4)-alpha-D-GlcpNAc-(1->4)-beta-D-GlcpA-(1->4)-alpha-D-GlcpNAc-(1->4)-beta-D-GlcpA-(1->4)-alpha-D-GlcpNAc-(1->4)-beta-D-GlcpA-(1->6)-alpha-L-Fucp-(1->6)-beta-D-GlcpA-(1->6)-beta-D-GlcpA.	CC(CC(=O)O[C@@H]1[C@H]([C@@H](O[C@H]2[C@@H]1O[C@](OC2)(C)C(=O)[O-])O[C@H]3[C@@H]([C@H](O[C@H]([C@@H]3O)O[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5O)O)OC[C@@H]6[C@H]([C@@H]([C@H]([C@H](O6)O)OC(=O)C)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C(=O)[O-])O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)C(=O)[O-])O)O)O)O)OC(=O)C)O)O)CO)CO)CO)O)O)O
12735706	The molecule is a butan-4-olide that is dihydrofuran-2(3H)-one substituted by a propyl group at position 4. It has a role as a metabolite. It is a butan-4-olide and a delta-lactone.	CCCCC1CC(=O)OC1
522777	The molecule is a member of the class of benzaldehydes that is salicylaldehyde in which the hydrogen meta- to the hydroxy group is substituted by a methyl group. It is a member of benzaldehydes and a member of phenols. It derives from a salicylaldehyde.	CC1=C(C(=CC=C1)C=O)O
51351660	The molecule is a dTDP-sugar having 4-acetamido-4,6-dideoxy-D-galactose as the sugar component. It derives from a dTDP-D-galactose. It is a conjugate acid of a dTDP-4-acetamido-4,6-dideoxy-D-galactose(2-).	C[C@@H]1[C@@H]([C@@H]([C@H](C(O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O)NC(=O)C
70698390	The molecule is an acetylenic compound that is 4,4-dimethyl-2-(4-methoxyphenyl)but-2-enoic acid bearing a hexynoic acid group at position 4. It is a monocarboxylic acid, an acetylenic compound, an aromatic ether and a terminal acetylenic compound.	COC1=CC=CC=C1P(=O)(C)C#CCCC(=O)O
13770100	The molecule is a monobactam that is produced by Nocardia uniformis subsp. tsuyamanensis. It has a role as a bacterial metabolite. It is a monobactam, a member of phenols, a dicarboxylic acid and a non-proteinogenic L-alpha-amino acid. It derives from a L-homoserine. It is a tautomer of a nocardicin C dizwitterion.	C1[C@@H](C(=O)N1[C@H](C2=CC=C(C=C2)O)C(=O)O)NC(=O)[C@@H](C3=CC=C(C=C3)OCC[C@H](C(=O)O)N)N
49866746	The molecule is a 2'-deoxycytidine phosphate that is 2'deoxycytidine-5'-monophosphate in which the hydrogen at position 5 on the cytosine ring is replaced by iodine. It is a 2'-deoxycytidine phosphate and an organoiodine compound. It derives from a dCMP.	C1[C@@H]([C@H](O[C@H]1N2C=C(C(=NC2=O)N)I)COP(=O)(O)O)O
71581172	The molecule is a polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (17Z,20Z,23Z,26Z)-dotriacontatetraenoyl-CoA. It is a polyunsaturated fatty acyl-CoA(4-), a very long-chain acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of a (17Z,20Z,23Z,26Z)-dotriacontatetraenoyl-CoA.	CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O
129011096	The molecule is a steroid glucuronide anion that is the conjugate base of 4-hydroxyestrone 2-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion and a beta-D-glucosiduronate. It is a conjugate base of a 4-hydroxyestrone 2-O-(beta-D-glucuronide).	C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O)O
161748	The molecule is a cyclic ketone isolated from the extract of the seed husks of walnuts Juglans regia and has been shown to exhibit cytotoxic activity against human hepatoma cells. It has a role as a metabolite and an antineoplastic agent. It is an organic molecular entity, a member of methoxybenzenes, a member of phenols and a secondary alcohol.	COC1=C2C=C(CCCCC(=O)CCC3=CC2=C(C=C3)O)C(=C1OC)O
129320481	The molecule is a member of the class of hydroxyisoflavans that is isoflavan with hydroxy substituents at positions 5, 7, 2' and 4'. It has a role as an antimicrobial agent, a cyclooxygenase 1 inhibitor and a metabolite. It is a member of hydroxyisoflavans and a (2S,3R)-flavan-3,4-diol.	C1[C@H]([C@H](C2=C(O1)C=C(C=C2)O)O)C3=C(C=C(C=C3)O)O
25074887	The molecule is a polypeptide comprising in sequence Ac-Asp-Pro-Leu-Ser-Ser-Tyr-His-Phe-Phe-Arg-Pro-Val-His-Tyr-Ser-Asn-Leu-Phe-Phe-Ala-NH2. A somatostatin analogue that has greater than 80-fold selectivity for the 5-HT-2 receptor subtype (Ki values for the 5-HT-1 and 5-HT-2B receptors are 0.03 and 0.77 nM respectively). It is used in the treatment of Cushing's disease. It has a role as an antineoplastic agent and a dopamine agonist.	C[C@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCNC(=O)N)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CO)NC(=O)[C@@H](CC3=CN=CC=C3)NC(=O)[C@@H](CC4=CC=C(C=C4)Cl)NC(=O)[C@@H](CC5=CC6=CC=CC=C6C=C5)NC(=O)C
6857777	The molecule is a ribonucleoside triphosphate oxoanion that is the tetraanion of uridine 5'-triphosphate (UTP), arising from deprotonation of three of the four triphosphate OH groups. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an UTP. It is a conjugate acid of an UTP(5-).	C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OP(=O)(O)[O-])O)O
45480596	The molecule is a linear tetrasaccharide comprising three successive D-galactosyl residues and a glucosyl residue at the reducing end joined by sequential alpha-(1->4)-, beta-(1->4)- and beta-(1->4)-linkages.	C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)O)O)CO)CO)CO)O)O)O)O
9548843	The molecule is a fatty alcohol that is triacontane substituted by a hydroxy group at position 10. It has a role as a plant metabolite. It derives from a hydride of a triacontane.	CCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCC)O
6419	The molecule is a member of the class of chloroethanes that is ethane in which two of the hydrogens are replaced by chloro groups. It has a role as a carcinogenic agent and a mutagen.	C(C(Cl)(Cl)Cl)(Cl)Cl
51351805	The molecule is a branched amino tetrasaccharide having beta-D-galactose at the reducing end with a beta-D-galactosyl-(1->4)-[beta-D-glucosyl-(1->6)]-N-acetyl-beta-D-glucosaminyl moiety at the 3-position. It is an amino tetrasaccharide and a glucosamine oligosaccharide.	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O)CO)O)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O
25010744	The molecule is an N,N-dihydroxy-alpha-amino acid having a 9-thianonyl substituent at the 2-position. It derives from a hexahomomethionine. It is a conjugate acid of a N,N-dihydroxyhexahomomethioninate.	CSCCCCCCCCC(C(=O)O)N(O)O
20843370	The molecule is an alkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a N-(sulfooxy)propanimidoyl group at the anomeric sulfur. It is a conjugate acid of a propylglucosinolate.	CCC/C(=N/OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
7361	The molecule is a member of the class of furans that is furan substituted by a hydroxymethyl group at position 2. It has a role as a Saccharomyces cerevisiae metabolite and an antifungal agent. It is a member of furans and an aromatic primary alcohol.	C1=COC(=C1)CO
102571794	The molecule is an icosanoid that is leukotriene B4 carrying an additional hydroxy substituent at position 20. It has a role as a human xenobiotic metabolite and a mouse metabolite. It is a long-chain fatty acid, a leukotriene, a secondary alcohol, an icosanoid and a hydroxy polyunsaturated fatty acid. It derives from a leukotriene B4.	C(CC/C=C\\C[C@H](/C=C/C=C/C=C/[C@H](CCCC(=O)O)O)O)CCO
71388	The molecule is a member of the class of phenols that is phenol substituted by a 2,2-dimethylbutan-2-yl group at position 4 and a [2-(2-methyloxiran-2-yl)propoxy] group at position 2. It is a member of phenols, an epoxide and an acetal.	CC(C)(C)CC(C)(C)C1=CC=C(C=C1)O.C=O.C1CO1
159663	The molecule is a steroid sulfate obtained by the formal condensation of sulfuric acid with the 3beta-hydroxy group of androsterone. It has a role as a human metabolite. It is a steroid sulfate, a 17-oxo steroid and an androstanoid. It derives from an androsterone. It is a conjugate acid of an androsterone sulfate(1-).	C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)OS(=O)(=O)O
16219987	The molecule is the hydrochloride salt of strychnine. It has a role as a neurotransmitter agent, a cholinergic antagonist, a rodenticide and an avicide. It contains a strychnine(1+).	C1CN2CC3=CCO[C@H]4CC(=O)N5[C@H]6[C@H]4[C@H]3C[C@H]2[C@@]61C7=CC=CC=C75.Cl
784	The molecule is an inorganic radical derived from hydroperoxide. It has a role as a human xenobiotic metabolite. It is an inorganic radical and a member of reactive oxygen species. It derives from a hydroperoxide.	OO
70678534	The molecule is a 6-oxo monocarboxylic acid and a 2-hydroxy monocarboxylic acid. It derives from a hex-2-enoic acid. It is a conjugate acid of a 2-hydroxy-6-oxohexa-2,4-dienoate.	C(=C/C(=O)C(=O)O)\\C=C/O
44559078	The molecule is a monohydroxyflavanone that is (2S)-flavanone substituted by a hydroxy group at position 7, methoxy groups at positions 3' and 4' and a prenyl group at position 6. Isolated from Lonchocarpus utilis and Lonchocarpus urucu, it acts as a NADH:ubiquinone reductase inhibitor. It has a role as an EC 1.6.5.3 [NADH:ubiquinone reductase (H(+)-translocating)] inhibitor and a plant metabolite. It is a dimethoxyflavanone, a monohydroxyflavanone, a pyranochromane and a member of 3'-methoxyflavanones.	CC(=CCC1=CC2=C(C3=C1OC(C=C3)(C)C)O[C@@H](CC2=O)C4=CC(=C(C=C4)OC)OC)C
72551525	The molecule is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriacontaheptaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriacontaheptaenoyl-CoA.	CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O
124079391	The molecule is a monoterpenoid indole alkaloid with formula C21H22N2O4, originally isolated from the seeds of Strychnos nux-vomica. It has a role as a plant metabolite. It is a delta-lactam, a monoterpenoid indole alkaloid, an olefinic compound, an organic heterohexacyclic compound, a primary alcohol and a tertiary amine oxide.	C1C[N+]2(C/C(=C/CO)/[C@@H]3C[C@H]2[C@@]14[C@@H]5C3=CCC(=O)N5C6=CC=CC=C46)[O-]
47528	The molecule is a pyridinecarboxamide that is nicotinamide substituted at position 4 by a 2-nitroethoxy group. It is a pyridinecarboxamide, a C-nitro compound and an aromatic ether. It derives from a nicotinamide.	C1=CC(=CN=C1)C(=O)NCCO[N+](=O)[O-]
24892731	The molecule is an isoprenoid that is the octadecyl ester of farnesoic acid. It is an isoprenoid, a fatty acid ester and an octadecanoate ester. It derives from a farnesoic acid.	CCCCCCCCCCCCCCCC(=O)OCCC(C)CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C
122198249	The molecule is a docosanoid anion that is the conjugate base of (7Z,10Z,13Z,15E,19Z)-17-hydroperoxydocosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion, a hydroperoxy fatty acid anion and a long-chain fatty acid anion. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoate. It is a conjugate base of a (7Z,10Z,13Z,15E,19Z)-17-hydroperoxydocosapentaenoic acid.	CC/C=C\\CC(/C=C/C=C\\C/C=C\\C/C=C\\CCCCCC(=O)[O-])OO
102453304	The molecule is an N-acetyl-D-galactosamine that is the 4-cyanophenyl glycoside of the disaccharide beta-D-galactosyl-(1->4)-N-acetyl-D-galactosamine. It is a beta-D-galactoside and a N-acetyl-D-galactosamine. The cyanophenyl group can act as a non-peptide antigen. It has a role as a carbohydrate allergen.	C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)OC2=CC=C(C=C2)/C=C/[N+]#[C-])O)O)NC(=O)C
91854726	The molecule is an alpha-L-fucoside resulting from the formal condensation of the hydroxy group at position 3 of D-mannitol with alpha-L-fucose. It is an alpha-L-fucoside and a glycosyl alditol. It derives from a D-mannitol.	C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H](CO)[C@H]([C@@H]([C@@H](CO)O)O)O)O)O)O
643327	The molecule is a 3-phenyllactic acid that has (R)-configuration. It is a conjugate acid of a (R)-3-phenyllactate. It is an enantiomer of a (S)-3-phenyllactic acid.	C1=CC=C(C=C1)C[C@H](C(=O)O)O
3078139	The molecule is a member of the class of pyrazoles that is 1H-pyrazole that is substituted at positions 1, 3, 4, and 5 by 2,6-dichloro-4-(trifluoromethyl)phenyl, cyano, (trifluoromethyl)sulfinyl, and amino groups, respectively. It is a dichlorobenzene, a primary amino compound, a member of pyrazoles, a sulfoxide, a member of (trifluoromethyl)benzenes and a nitrile.	C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)S(=O)(=O)C(F)(F)F)N)Cl)C(F)(F)F
2689	The molecule is a member of the class of quinoxalines that is quinoxaline in which positions 2 and 3 are substituted by trifluoromethyl and 4-methylpiperazin-1-yl groups, respectively. A 5-hydroxytryptamine receptor 1B (5-HT1B) full agonist, 10-fold selective over 5-HT1A and 1000-fold selective over 5-HT2C receptors. Centrally active following systemic administration. It has a role as a serotonergic agonist. It is a member of quinoxalines, a N-alkylpiperazine, an organofluorine compound and a tertiary amino compound.	CN1CCN(CC1)C2=NC3=C(C=CC(=C3)C(F)(F)F)N4C2=CC=C4
13454957	The molecule is a member of the class of naphthoic acids that is naphthalene-1-carboxylic acid substituted by a methyl group at position 2. It has a role as a human urinary metabolite and a human xenobiotic metabolite. It is a naphthoic acid and a member of naphthalenes. It derives from a naphthalene-1-carboxylic acid.	CC1=C2C=CC=C(C2=CC=C1)C(=O)O
5238	The molecule is an inorganic sodium salt having iodide as the counterion. It is an inorganic sodium salt and an iodide salt.	[Na+].[I-]
70680348	The molecule is a 2,3-trans-enoyl CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (E)-isopentadec-2-enoyl-CoA. It is a conjugate base of an (E)-isopentadec-2-enoyl-CoA.	CC(C)CCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O
191796	The molecule is a para-terphenyl that is 1,1':4',1''-terphenyl substituted by methoxy groups at positions 3' and 6', and hydroxy groups at positions 2', 3, 4 and 4''. Isolated from the fungus, Aspergillus taichungensis, it exhibits cytotoxic activity. It has a role as an antineoplastic agent and an Aspergillus metabolite. It is a para-terphenyl, a member of catechols and a dimethoxybenzene.	COC1=C(C(=C(C(=C1)C2=CC=C(C=C2)O)OC)O)C3=CC(=C(C=C3)O)O
91826524	The molecule is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3beta-hydroxychola-5,20(22)-dien-24-oic acid. It is a conjugate acid of a 3beta-hydroxychola-5,20(22)-dien-24-oyl-CoA(4-).	C/C(=C/CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)/[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5CC=C7[C@@]6(CC[C@@H](C7)O)C)C
445457	The molecule is an alpha-amino-acid cation that is the conjugate acid of glycine, arising from protonation of the amino group. It has a role as a fundamental metabolite. It is a conjugate acid of a glycine.	C(C(=O)O)[NH3+]
86289144	The molecule is a 1-phosphatidyl-1D-myo-inositol 5-phosphate in which the 1- and 2-phosphatidyl acyl groups are specified as stearoyl and linoleoyl respectively. It derives from an octadecanoic acid and a linoleic acid. It is a conjugate acid of a 1-stearoyl-2-linoleoyl-sn-glycero-3-phospho-1D-myo-inositol 5-phosphate(3-).	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)OP(=O)(O)O)O)O)O)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC
21668242	The molecule is an alkane-alpha,omega-diammonium(2+) that is the dication of N-methylputrescine arising from protonation of the primary amino groups; major species at pH 7.3. It is a conjugate acid of a N-methylputrescine.	C[NH2+]CCCC[NH3+]
45266792	The molecule is a mycolic acid produced by Mycobacterium tuberculosis. Its structure is that of tetracosanoic acid substituted at position 2 by a 1-[(2R,3S)-3-methoxy-2-[(1R,2R,3S)-3-methyl-2,3-dihydroxy-1-octyl]octyl]cyclopropyl group. It has a role as an epitope and a bacterial metabolite.	CCCCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(C(C)CCCCCCCCCCCCCCCCCC)OC)O)C(=O)O
440184	The molecule is a derivative of pyruvic acid carrying a 4-hydroxy-3-iodophenyl group at the 3-position. It derives from a pyruvic acid. It is a conjugate acid of a (3-iodo-4-oxidophenyl)pyruvate(2-).	C1=CC(=C(C=C1CC(=O)C(=O)O)I)O
5277135	The molecule is 7-(2-chloro-3-fluorophenyl)-4-methoxy-1-[(1-methylbutan-2-yl)piperazin-4-yl]-6-oxo-1,2,3,4,6,7-hexahydroquinoline-3-carboxylic acid which is the (S)-enantiomer of gemifloxin. It has a role as an antibacterial drug. It is an enantiomer of a (R)-gemifloxin.	CC(C)[C@@H](CO)N1C=C(C(=O)C2=C1C=C(C(=C2)CC3=C(C(=CC=C3)Cl)F)OC)C(=O)O
71296160	The molecule is a sterigmatocystin that is the 8-O-methyl derivative of dihydrosterigmatocystin. It has a role as a metabolite. It is a member of sterigmatocystins and a cyclic acetal. It derives from a dihydrosterigmatocystin.	COC1=C2C(=C(C=C1)O)OC3=C4[C@@H]5C=CO[C@@H]5OC4=CC(=C3C2=O)OC
56955935	The molecule is a polyanionic polymer obtained by deprotonation of the carboxy groups of poly[gamma-L-glucosamine (1->4)-gamma-L-glucosamine] sulfate. Major microspecies at pH 7.3 It is a polyanionic polymer and a carbohydrate acid derivative anion.	CC(CC(=O)O[C@@H]1[C@H]([C@@H](O[C@H]2[C@@H]1O[C@](OC2)(C)C(=O)[O-])O[C@@H]3[C@H]([C@@H](O[C@H]4[C@H]3O[C@@](OC4)(C)C(=O)[O-])O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)O)OC[C@@H]7[C@H]([C@@H]([C@H]([C@H](O7)O)OC(=O)C)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)C(=O)[O-])O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)[O-])O)O)O)O)OC(=O)C)O)O)CO)CO)O)O)O
51351654	The molecule is an organosulfate oxoanion resulting from the removal of a proton from the sulfate group of D-glucosamine 6-sulfate. It is a conjugate base of a D-glucosamine 6-sulfate.	C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)NS(=O)(=O)[O-])O)O)O
45266906	The molecule is the hydrochloride salt of phenacetin, a derivative of (3,5-dioxopyrazolidin-4-yl)acetamide substituted at nitrogen by a 5-ammoniopentyl chain. It is a member of pyrazolidines and a hydrochloride. It contains a phenacetin.	C1=CC=C(C=C1)N2C(=O)C(C(=O)N2C3=CC=CC=C3)CC(=O)NCCCCCC[NH3+].[Cl-]
443290	The molecule is the (5S,6R)-enantiomer of 3-(cis-5,6-dihydroxycyclohexa-1,3-dienyl)propanoic acid. It is a conjugate acid of a 3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]propanoate. It is an enantiomer of a 3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]propanoic acid.	C1=C[C@@H]([C@@H](C(=C1)CCC(=O)O)O)O
5976	The molecule is a diamine that is ethane-1,2-diamine in which each hydrogen is substituted by a methyl group. A water-soluble liquid diamine, it is a powerful irritant. It has a role as an allergen. It is a diamine and a volatile organic compound.	CN(C)N
10917111	The molecule is a steroid alkaloid that is 5alpha-ergostane substituted by an amino group at position 4 and a carbamoyl group at position 3. Isolated from the culture broth of Aspergillus, it exhibits antibacterial activity. It has a role as an antibacterial agent and an Aspergillus metabolite. It is a steroid alkaloid and a carbamate ester. It derives from a hydride of a 5alpha-ergostane.	C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CCC2=C3C=CC4=C[C@@H](CC[C@@]4([C@H]3CC[C@]12C)C)NC(=O)N
44232492	The molecule is a dipeptide formed from L-glutamine and L-leucine residues. It has a role as a metabolite. It derives from a L-glutamine and a L-leucine.	CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)N)N
71308401	The molecule is a 20-hydroxy steroid that is 5beta-pregn-11-ene substituted by a hydroxy group at position 20 and oxo groups at positions 3 and 20. It is a 20-hydroxy steroid, a 3-oxo steroid and a 20-oxo steroid. It derives from a hydride of a pregnane.	C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CCC(=O)C4)C)C)O
122706246	The molecule is a purine ribonucleoside 5'-monophosphate consisting of adenosine 5'-monophosphate where one of the hydroxy groups of the phosphate has been condensed with the carboxy group of D-alanine. It is a purine ribonucleoside 5'-monophosphate and a D-alanine derivative. It derives from an adenosine 5'-monophosphate. It is a tautomer of a D-alanyl-AMP zwitterion.	C[C@H](C(=O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O)N
135738580	The molecule is a biopterin in which the 1,2-dihydroxypropyl group has (1R,2R)-configuration; synthetic analogue of biopterin. It is a biopterin and a member of 2-amino-6-oxo-1,2,3,4-tetrahydropterins.	C[C@@H]([C@H](C1=CN=C2C(=N1)C(=O)NC(=N2)N)O)O
4929	The molecule is a diamino-1,3,5-triazine that is N,N'-diisopropyl-1,3,5-triazine-2,4-diamine substituted by a methylthio group at position 6. It has a role as a herbicide. It is a diamino-1,3,5-triazine and a methylthio-1,3,5-triazine.	CC(C)NC1=NC(=NC(=N1)SC)NC(C)C
131801225	The molecule is an organophosphate oxoanion that is the conjugate base of beta-D-mannosyl C32-phosphomycoketide, obtained by deprotonation of the phosphate OH group. It is a conjugate base of a beta-D-mannosyl C32-phosphomycoketide.	CCCCCCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCOP(=O)([O-])O[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
54684893	The molecule is a heteroaryl hydroxy compound that is 2H-pyran-2-one substituted by a hydroxy group at position 4 and a pyridin-3-yl group at position 6 respectively. It is a member of 2-pyranones, a member of pyridines and a heteroaryl hydroxy compound.	C1=CC(=CN=C1)C2=CC(=CC(=O)O2)O
91856782	The molecule is a glucotriose consisting of two alpha-D-glucopyranose residues and a beta-D-glucopyranose residue joined in sequence by (1->3) and (1->4) glycosidic bonds. It derives from an alpha-maltose and an alpha-cellobiose.	C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)O[C@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O)O
443326	The molecule is a monoterpenoid indole alkaloid that is tabersonine bearing a hydroxy substituent at position 16. It has a role as a plant metabolite. It is a monoterpenoid indole alkaloid, a tertiary amino compound, a methyl ester and an organic hydroxy compound. It derives from a tabersonine. It is a conjugate base of a 16-hydroxytabersoninium(1+).	CC[C@]12CC(=C3[C@@]4([C@H]1N(CC4)CC=C2)C5=C(N3)C=C(C=C5)O)C(=O)OC
12546498	The molecule is an ethyl 2-(dimethylamino)-1-phenylcyclohex-3-ene-1-carboxylate that has R configuration at the carbon bearing the phenyl group and S configuration at the carbon bearing the dimethylamino group. The opioid analgesic tilidine is the racemate comprising equimolar amounts of dextilidine and its enantiomer, ent-dextilidine. A prodrug, tilidine is converted by the liver to the active analgesic, nortilidine; virtually all of the opioid activity resides in the (1R,2S) isomer (i.e. the isomer derived from ent-dextilidine). It has a role as an opioid analgesic and a prodrug. It is an enantiomer of a nortilidine.	CCOC(=O)[C@]1(CCC=C[C@@H]1N(C)C)C2=CC=CC=C2
23615569	The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of D-ribitol 1-phosphate. It is a conjugate base of a D-ribitol 1-phosphate.	C([C@H]([C@H]([C@H](COP(=O)([O-])[O-])O)O)O)O
12313148	The molecule is a trihydroxyanthraquinone that is 9,10-anthraquinone which is substituted by a methyl group at C-3 and by hydroxy groups at C-1, C-2 and C-8. It has a role as a chromophore, a plant metabolite and a human urinary metabolite. It derives from a chrysophanol. It is a conjugate acid of a nataloe-emodin(1-).	CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC(=C3O)O
18554	The molecule is a member of the class of furans that is furan substituted by an ethyl group at position 2. It has a role as a flavouring agent and a Maillard reaction product. It derives from a hydride of a furan.	CCC1=CC=CO1
86583511	The molecule is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of dTDP-3,4-didehydro-2,6-dideoxy-alpha-D-glucose; major species at pH 7.3. It is a conjugate base of a dTDP-3,4-didehydro-2,6-dideoxy-alpha-D-glucose.	C[C@@H]1C(=O)C(=O)C[C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O
86290182	The molecule is a 2-carboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with one of the the carboxy groups of 2-carboxytetracosanoic acid. It is a conjugate acid of a 2-carboxytetracosanoyl-CoA(5-).	CCCCCCCCCCCCCCCCCCCCCCC(C(=O)O)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
21981466	The molecule is a 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxylauric acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a 2-hydroxy fatty acid anion and a medium-chain fatty acid anion. It is a conjugate base of a 2-hydroxylauric acid.	CCCCCCCCCCC(C(=O)[O-])O
10322911	The molecule is a pentacyclic triterpenoid with formula C29H38O6, originally isolated from Tripterygium wilfordii and Tripterygium hypoglaucum. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a hydroxy monocarboxylic acid, an enone, a member of catechols, an aldehyde and a member of guaiacols.	C[C@]12CC[C@@](C[C@H]1[C@@]3(CC[C@]4(C5=CC(=C(C(=C5C(=O)C=C4[C@]3(CC2)C)C=O)O)O)C)C)(C)C(=O)O
5320945	The molecule is a trihydroxyflavone that is flavone substituted by hydroxy groups at positions 5, 7 and 4' and methoxy groups at positions 3' and 7 respectively. It is a trihydroxyflavone, a dimethoxyflavone and a member of flavonols. It derives from a flavone.	COC1=CC(=C2C(=C1)OC(=C(C2=O)O)C3=CC(=C(C=C3)O)OC)O
23615442	The molecule is the conjugate base of 4-hydroxy-2-piperidinone, arising from deprotonation of the carboxy group. It is a conjugate base of a 4-hydroxy-2-piperidinone.	C1C(C=NC1C(=O)[O-])O
71764877	The molecule is a member of the class of 2-pyranones that is 5,6-dihydro-2H-pyran-2-one substituted by a 2,4,6,8,10-pentahydroxypentacosyl group at position 6. It has been isolated from Cryptocarya species. It has a role as a plant metabolite. It is a member of 2-pyranones, a pentol and an acetate ester.	CCCCCCCCCCCCCCC[C@@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H]1CC=CC(=O)O1)O)O)O)O)OC(=O)C
25202957	The molecule is zwitterionic form of guanidinoethyl methyl phosphate having an anionic phosphate group and a protonated guanidino group; major species at pH 7.3. It is a tautomer of a guanidinoethyl methyl phosphate.	COP(=O)([O-])OCC[NH+]=C(N)N
794	The molecule is a 2-oxo monocarboxylic acid that is pyruvic acid in which one of the methyl hydrogens is substituted by an imidazol-5-yl group. It has a role as a human metabolite and a mouse metabolite. It is a 2-oxo monocarboxylic acid and a member of imidazoles. It derives from a pyruvic acid. It is a conjugate acid of a 3-(imidazol-5-yl)pyruvate(1-).	C1=C(NC=N1)CC(=O)C(=O)O
6440522	The molecule is a cyclopropanecarboxylic acid that is 2,2-dimethylcyclopropanecarboxylic acid substituted at position 3 by a 2-chloro-3,3,3-trifluoroprop-1-en-1-yl group. It is an organochlorine compound, an organofluorine compound and a cyclopropanecarboxylic acid.	CC1(C(C1C(=O)O)/C=C(/C(F)(F)F)\\Cl)C
138911110	The molecule is a tripeptide composed of L-proline, L-glutamic acid and L-isoleucine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-proline, a L-glutamic acid and a L-isoleucine.	CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1
6857574	The molecule is a thiosulfate(2-) that is the conjugate base of thiosulfuric acid. It has a role as a human metabolite. It is a conjugate base of a thiosulfuric acid.	OS(=O)(=O)SS(=O)(=O)[O-]
25195446	The molecule is a organic perchlorate salt that is the monperchlorate salt of malachite green isothiocyanate. It has a role as a fluorochrome. It contains a malachite green isothiocyanate cation.	CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=C(C=C3)N=C=S.[O-]Cl(=O)(=O)=O
9960512	The molecule is a glycosyloxyflavone that is kaempferol having a beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranosyl residue attached at position 3. It has a role as a plant metabolite. It is a dihydroxyflavone, a kaempferol O-glucoside, a disaccharide derivative and a polyphenol.	C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O
88730540	The molecule is an O-acyl-L-carnitine in which the acyl group is specified as 3-oxobutanoyl. It has a role as a human metabolite. It derives from a 3-oxobutanoic acid.	CC(=O)CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C
14636489	The molecule is a monomethoxybenzene that is 2-methoxyphenol substituted by a prenyl group at position 4. Isolated from the leaves of Stevia polyphylla, it exhibits antineoplastic activity. It has a role as a plant metabolite and an antineoplastic agent. It is a member of phenols and a monomethoxybenzene.	CC(=CCC1=C(C(=CC=C1)OC)O)C
57339207	The molecule is an organic cation obtained by protonation of the four free amino groups of 2'''-acetyl-6'''-hydroxyneomycin C; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 2'''-acetyl-6'''-hydroxyneomycin C.	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@@H]2[C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H]([C@@H](C[C@@H]([C@H]3O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C[NH3+])O)O)[NH3+])[NH3+])[NH3+])O)CO)CO)O)O
24589	The molecule is a fluoride salt having beryllium(2+) as the counterion. It has a role as a carcinogenic agent and an epitope. It contains a beryllium(2+).	[Be+2].[F-].[F-]
102502420	The molecule is a triterpene that is beta-farnesene in which one of the terminal methyl hydrogens has been replaced by a geranyl group. It has a role as a plant metabolite. It is a polyene and a triterpene. It derives from a trans-beta-farnesene.	CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CCC(=C)C=C)/C)/C)/C)/C)/C)C
439462	The molecule is a N-glycosyl compound, a ribose monophosphate, an aminopyrimidine and a hydroxypyrimidine. It is a conjugate acid of a 5-amino-6-(5-phosphonatoribosylamino)uracil(2-).	C([C@@H]1[C@H]([C@H]([C@@H](O1)NC2=C(C(=O)NC(=O)N2)N)O)O)OP(=O)(O)O
11957475	The molecule is a hydrochloride salt obtained by reaction of 4-(3-chlorophenyl)-1-(2-hydroxy-3,3-diphenylpropyl)piperazin-1-ium with one equivalent of hydrochloric acid. A selective h5-HT1D antagonist, displaying 60-fold selectivity over h5-HT1B, and exhibiting little or no affinity for a range of other receptor types. It has a role as a serotonergic antagonist. It contains a 4-(3-chlorophenyl)-1-(2-hydroxy-3,3-diphenylpropyl)piperazin-1-ium(1+).	C1CN(CCN1CC(C(C2=CC=CC=C2)C3=CC=CC=C3)O)C4=CC(=CC=C4)Cl.Cl
154373	The molecule is a primary alcohol, a secondary alcohol and a tetrol. It has a role as a metabolite. It derives from a hydride of a cyclohexane.	C1[C@H]([C@@H](C(=C1CO)CO)CCO)O
32329	The molecule is a beta-amino acid ester that is the ethyl ester of cyclohex-3-ene-1-carboxylic acid in which the cyclohexane ring is substituted at positions 1 and 2 by phenyl and dimethylamino groups, respectively. It is a secondary amino compound, a beta-amino acid ester and an ethyl ester.	CCOC(=O)C1(CCC=CC1N(C)C)C2=CC=CC=C2
5275227	The molecule is a tetrahydroxyflavanone having a structure of naringenin bearing an additional hydroxyl substituent at position 2' as well as a 3-methylbut-2-en-1-yl substituent at position 8'. It has a role as a plant metabolite. It is a tetrahydroxyflavanone and a member of 4'-hydroxyflavanones. It derives from a (S)-naringenin.	CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=C(C=C(C=C3)O)O)C
5461003	The molecule is a long-chain unsaturated fatty acid anion that is the conjugate base of (5Z,8Z,11Z)-icosatrienoic acid, obtained by deprotonation of the carboxy group. It is a long-chain fatty acid anion, an unsaturated fatty acid anion and a polyunsaturated fatty acid anion. It is a conjugate base of a (5Z,8Z,11Z)-icosatrienoic acid.	CCCCC/C=C\\C/C=C\\C/C=C\\CCCCC(=O)[O-]
6223	The molecule is an organic disulfide isolated from the whole broth of the marine-derived fungus Exserohilum rostratum and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a lactam, an organic disulfide, a secondary alcohol, a bridged compound, a cyclic ketone and a methyl ester.	CN1C(=O)[C@]23CC4=CC=C[C@@H]([C@H]4N2C(=O)[C@]1(SS3)CO)O
21707971	The molecule is a 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxytetracosanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a 2-hydroxy fatty acid anion and a very long-chain fatty acid anion. It derives from a tetracosanoate. It is a conjugate base of a 2-hydroxytetracosanoic acid.	CCCCCCCCCCCCCCCCCCCCCCC(C(=O)[O-])O
299	The molecule is an organochlorine compound that is tetrahedrane-2,2,4,4,6,6,8,8,10,10,12,12,14,14,16,16,18,18,20,20-decaoxo-3,3,5,5,7,7,9,9,11,11,13,13,15,15,17,17,19,19-nonadecaone in which the hydrogen atom attached to each of the carbon atoms at positions 3, 3, 5, 5, 7, 7, 9, 9, 11, 11, 13, 13, 15, 15, 17, 17, 19, 19 is substituted by chlorine. It is a chlorinated compound and an organic heteropentacyclic compound.	C1(=O)C2(C3(C4(C1(C5(C2(C3(C(C45Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl
44322045	The molecule is a fatty amide obtained from linoleic acid. It has a role as a plant metabolite and a human blood serum metabolite. It derives from a linoleic acid.	CCCCCCCCCCC/C=C\\CCCCC(=O)N
11431811	The molecule is a hydrate that is the monohydrate form of anhydrous fluticasone. Used for maintenance treatment of airflow obstruction in patients with chronic obstructive pulmonary disease. It has a role as a bronchodilator agent and a muscarinic antagonist. It contains a fluticasone.	C[N+]1([C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)C(C4=CC=CS4)(C5=CC=CS5)O)C.O.[Br-]
16736470	The molecule is a steroid lactone isolated from Elaeis guineensis and Elaeis mongommeria and has been shown to exhibit antiviral activity. It has a role as a metabolite and an antiviral agent. It is a steroid lactone, an acetate ester, a cyclic ether, an organic heterohexacyclic compound and a bridged compound.	C[C@@H]1C[C@H]([C@]2([C@@H](O1)O[C@@H]3C=C4CC[C@@H]5[C@@H]([C@]4(C[C@H]3O2)C)CC[C@]6([C@@]5(C[C@@H]([C@@H]6C7=CC(=O)OC7)OC(=O)C)O)C)O)OC
10428459	The molecule is a tetramethoxyflavone that is quercetin in which the hydroxy groups at positions 3, 4, 5 and 7 have been replaced by methoxy groups. It has been isolated from Mimosa diplotricha. It has a role as a metabolite and a plant metabolite. It is a tetramethoxyflavone and a monohydroxyflavone. It derives from a quercetin.	COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3OC)OC)OC)O
20843347	The molecule is a thia-alkylglucosinolate that is the conjugate base of glucoiberverin, obtained by deprotonation of the sulfo group. It is a conjugate base of a glucoiberverin.	CSCCC/C(=N/OS(=O)(=O)[O-])/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
46878548	The molecule is a glyco-amino acid that is L-lysine having a formyl group at the N(6)-position and a D-fructosyl residue attached to the epsilon-amino group. It is a glyco-amino acid, a glycine derivative and a member of formamides.	C(CCNCC(=O)[C@H]([C@@H]([C@@H](CO)O)O)O)C[C@@H](C(=O)O)NC=O
20593234	The molecule is a valinamide that is valine in which one of the hydrogens attached to the amino group has been replaced by a 4-fluoro-1,3-benzothiazol-2-yl group. It is used (particularly as its isopropyl ester, known as benthiavalicarb, as a agricultural fungicide. It has a role as an antifungal agrochemical. It is a member of benzothiazoles, a valinamide fungicide, a benzothiazole fungicide, an organofluorine compound and a secondary carboxamide.	C[C@H](C1=NC2=C(S1)C=C(C=C2)F)NC(=O)[C@H](C(C)C)NC(=O)O
131953102	The molecule is a member of the class of glycerophosphoglycerols obtained by formal condensation of the carboxy group of oleic acid with one of the secondary hydroxy groups of (R,R)-glycero-1-phospho-1'-glycerol. It derives from an oleic acid. It is a conjugate acid of a (R,R)-2-oleoylglycero-1-phospho-1'-glycerol(1-). It is an enantiomer of a (S,S)-2-oleoylglycero-1-phospho-1'-glycerol.	CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@H](CO)COP(=O)(O)OC[C@@H](CO)O
136041715	The molecule is a guanidinium ion which is obtained from (2R)-2-amino-4-O-[(3aS,7R,7aS)-7-hydroxy-4-oxooctahydro-2H-imidazo[4,5-c]pyridin-2-ylidene]-beta-D-gulopyranosylamine-N(epsilon)-L-lysine by protonation of the guanidino and amino groups. It is a guanidinium ion and a primary aliphatic ammonium ion. It is a conjugate base of a (2R)-2-amino-4-O-[(3aS,7R,7aS)-7-hydroxy-4-oxooctahydro-2H-imidazo[4,5-c]pyridin-2-ylidene]-beta-D-gulopyranosylamine-N(epsilon)-L-lysine.	C1[C@H]([C@@H]2[C@@H](C(=O)N1)[NH+]=C(N2)N[C@H]3[C@@H]([C@@H]([C@H]([C@H](O3)CO)OC(=O)N)O)NC(=O)C[C@H](CCC[NH3+])[NH3+])O
9548707	The molecule is a sesquiterpene that is 1,2,3,3a,4,5,8,8a-octahydroazulene carrying two methyl, one isopropyl and one methylene substituents at positions 1, 3aR, 4 and 7 respectively. It has a role as a plant metabolite, a volatile oil component and a mouse metabolite. It is a sesquiterpene and a carbobicyclic compound.	C[C@@H]1CCC[C@@H](CCC(CC1)C(C)C)C
27982	The molecule is a member of the class of phosphonic acids that is phosphonic acid having a chloromethyl group attached to the phosphorous atom. It is a member of phosphonic acids and a member of chloromethanes. It derives from a phosphonic acid.	C(CCl)P(=O)(O)O
124202389	The molecule is an N-hydroxy-L-polyhomomethionine in which there are seven methylene groups between the alpha-carbon and sulfur atoms. It is a N-hydroxy-L-polyhomomethionine and a N-hydroxypentahomomethionine. It is a conjugate acid of a N-hydroxy-L-pentahomomethioninate.	CSCCCCCCC[C@@H](C(=O)O)NO
72193815	The molecule is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,11Z)-icosadienoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,11Z)-icosadienoyl-CoA.	CCCCCCCC/C=C\\CCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O
5280886	The molecule is an isoprostane that is prostaglandin F2alpha in which the hydroxy group at position 11 has been epimersied from alpha to beta. It has a role as a human metabolite. It is a prostaglandins Falpha, a prosta-5,13,17-trien-1-oic acid and an isoprostane. It derives from a prostaglandin F2alpha. It is a conjugate acid of an 11-epi-prostaglandin F2alpha(1-).	CCCCC[C@@H](/C=C/[C@H]1[C@H](C[C@@H]([C@@H]1C/C=C\\CCCC(=O)O)O)O)O
138911104	The molecule is a tripeptide composed of L-serine, L-leucine and L-serine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-serine and a L-leucine.	CC(C)C[C@@H](C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](CO)N
90657477	The molecule is a apo carotenoid sesquiterpenoid that is 6,6'-dimethyl-9-oxo-9,10-dihydro-2,2'-furo[2,3-c]furo[3,2-c]furan substituted by a hydroxy group at position 5 and a methylidene group at position 6'. Isolated from the roots of Chrysanthemum coronarium, it exhibits cytotoxic activity against human cancer cells. It has a role as a metabolite and an antineoplastic agent. It is an enal, an apo carotenoid sesquiterpenoid, a cyclic terpene ketone, a tertiary alcohol and a tertiary alpha-hydroxy ketone.	CC1=CC(=O)CC([C@]1(/C=C/C(=C/C=O)/C)O)(C)C
11597571	The molecule is a member of the class of pyridines that is pyridine which is substituted by a 3,5-dichloro-4-fluorophenyl group at position 2, an amino group at position 3, and a (4-piperidinylpyrazol-4-yl)methoxy group at position 5. It is a member of pyridines, a member of pyrazoles, a N-arylpiperidine, an aromatic ether, a member of monochlorobenzenes, a member of monofluorobenzenes and a primary amino compound.	CC(C1=C(C=CC(=C1Cl)F)Cl)OC2=C(N=CC(=C2)C3=CN(N=C3)C4CCNCC4)N
73412	The molecule is a pentacyclic triterpenoid that is the 13alpha-hydroxy derivative of asiatic acid. Isolated from the methanolic extract of the leaves of Symplocos lancifolia, it exhibits antibacterial activity. It has a role as a metabolite and an antibacterial agent. It is a hydroxy monocarboxylic acid and a pentacyclic triterpenoid. It derives from an asiatic acid. It derives from a hydride of an ursane.	C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(C[C@H]([C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)O)C)[C@@H]2[C@H]1C)C)C(=O)O
6439463	The molecule is an organic iodide salt and a cyanine dye. It has a role as a fluorochrome. It contains a YoYo-3(4+).	CN1/C(=C/C2=CC=[N+](C3=CC=CC=C23)CCC[N+](CCC[N+](CCC[N+]4=CC=C(C5=CC=CC=C45)/C=C/6\\SC7=CC=CC=C7N6C)(C)C)(C)C)/SC8=CC=CC=C18.[I-].[I-].[I-].[I-]
39186	The molecule is a 4-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-5-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl acetate in which both stereocentres have S configuration. It is a cGMP-activated K+ channel blocker. It has a role as a histamine agonist, a calcium channel blocker, a vasodilator agent and a bronchodilator agent. It is a conjugate base of a diltiazem(1+). It is an enantiomer of an ent-diltiazem.	CC(=O)O[C@@H]1[C@@H](SC2=CC=CC=C2N(C1=O)CCN(C)C)C3=CC=C(C=C3)OC
52921892	The molecule is a 15-HEPE that consists of 5Z,8Z,11Z,13E,17Z-icosapentaenoic acid bearing an additional 15-hydroxy substituent (the R-enantiomer). It has a role as a human xenobiotic metabolite and an anti-inflammatory agent. It is a conjugate acid of a 15(R)-HEPE(1-). It is an enantiomer of a 15(S)-HEPE.	CC/C=C\\C[C@H](/C=C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O)O
70678946	The molecule is a linear amino tetrasaccharide consisting of a sequence of N-acetyl-beta-D-glucosamine, beta-D-galactose, beta-D-galactose and N-acetyl-beta-D-glucosamine residues linked (1->3), (1->4) and (1->3). It has a role as an epitope. It is an amino tetrasaccharide and a glucosamine oligosaccharide.	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)NC(=O)C)O)O)O)O
134160289	The molecule is a glycophytoceramide having a 6-O-(3-phenylpropanoyl)-alpha-D-galactopyranosyl residue at the O-1 position and an hexacosanoyl group attached to the nitrogen; a C6"-modified alpha-GalCer derivative. It has a role as an epitope. It derives from an alpha-D-galactose.	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)COC(=O)CCC2=CC=CC=C2)O)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O
91847674	The molecule is a disaccharide that is D-mannitol in which the hydroxy group at position 2 has been converted into its alpha-D-mannopyranoside. It is a member of carbohydrates and carbohydrate derivatives and a glycosylmannose. It derives from a D-mannitol and an alpha-D-mannose.	C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@H](CO)[C@H]([C@@H]([C@@H](CO)O)O)O)O)O)O)O
5460064	The molecule is a monocarboxylic acid anion that is the trianion of 3-phosphonopyruvic acid arising from deprotonation of the carboxy and phosphate OH groups; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 3-phosphonatopyruvate(2-).	C(C(=O)C(=O)[O-])P(=O)([O-])[O-]
24892804	The molecule is a chiral tricarboxylic acid in which a central carbon carries hydroxy, carboxy, carboxymethyl and 3-carboxypropyl substituents with R-configuration at the chiral centre. It is a tricarboxylic acid and a tertiary alcohol. It is a conjugate acid of a (2R)-trihomocitrate(3-).	C(CC[C@@](CC(=O)O)(C(=O)O)O)CC(=O)O
83133	The molecule is an aryl phosphate resulting from the formal condensation of phosphoric acid with 2 mol eq. 1-naphthol. It is a substrate for phosphatase.	C1=CC=C2C=C(C=CC2=C1)OP(=O)(O)O
68934	The molecule is a 2',3'-cyclic purine nucleotide. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a 2',3'-cyclic GMP(1-).	C1=CN(C(=O)N=C1N)[C@H]2[C@H]3[C@@H]([C@H](O2)CO)OP(=O)(O3)O
9924495	The molecule is a 4-(pyridin-2-yl)-6-(pyridin-4-yl)-3-phenyl-2-cyanopyridine-1,4-dione in which the phenyl group is substituted at the para position by a cyano group. Used (in the form of its trihydrate) as an adjunctive therapy for the treatment of partial-onset seizures in patients with epilepsy. It has a role as an anticonvulsant and an AMPA receptor antagonist.	C1=CC=C(C=C1)N2C=C(C=C(C2=O)C3=CC=CC=C3C#N)C4=CC=CC=N4
6919029	The molecule is an ammonium ion resulting from the protonation of the dimethylaminoethyl group of (S,S)-tramadol. It is a conjugate acid of a (S,S)-tramadol. It is an enantiomer of a (R,R)-tramadol(1+).	C[NH+](C)C[C@@H]1CCCC[C@]1(C2=CC(=CC=C2)OC)O
56927826	The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate and diphosphate OH groups of (R)-NADPHX; major species at pH 7.3. It is a conjugate base of a (R)-NADPHX.	C1CC(=CN([C@@H]1O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)OP(=O)([O-])[O-])O)O)O)C(=O)N
91860861	The molecule is a mannopentaose comprised of alpha-D-mannose and beta-D-mannose residues linked (1->6), to the alpha-D-mannose residue of which are linked (1->3) and (1->6) two further alpha-D-mannose residues, while to the beta-D-mannose residue is (1->3)-linked a fourth alpha-D-mannose. It has a role as an epitope.	C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@@H]([C@H](O2)OC[C@@H]3[C@H]([C@@H]([C@@H]([C@H](O3)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)O)O)O)O)O
86289382	The molecule is dianion of (2S)-2-amino-3-oxo-4-(phosphonooxy)butanoic acid arising from deprotonation of the carboxylic acid and phosphate OH groups and protonation of the amino group; major species at pH 7.3. It is a conjugate base of a (2S)-2-amino-3-oxo-4-(phosphonooxy)butanoic acid. It is a conjugate acid of a (2S)-2-amino-3-oxo-4-(phosphonatooxy)butanoate(3-).	C(C(=O)[C@@H](C(=O)[O-])[NH3+])OP(=O)([O-])[O-]
25164046	The molecule is a BODIPY dye and a pyrrolidinone. It has a role as a fluorochrome. It derives from a 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene.	[B-]1(N2C(=CC=C2/C=C/C3=CC=C(C=C3)OCC(=O)NCCCCCC(=O)ON4C(=O)CCC4=O)C=C5[N+]1=C(C=C5)C6=CC=CN6)(F)F
442668	The molecule is a methoxyisoflavone that is isoflavone substituted by a hydroxy group at position 4' and methoxy groups at positions 5, 6 and 7. It has been isolated from Crotalaria lachnophora. It has a role as a plant metabolite. It is a member of 7-methoxyisoflavones and a member of 4'-hydroxyisoflavones. It derives from an isoflavone.	COC1=C2C(=CC3=C1OCO3)OC=C(C2=O)C4=CC=CC=C4O
15950376	The molecule is a member of the class of benzothiazoles that is 2,6'-bi-1,3-benzothiazole substituted at positions 2' 6 and 7 by 4-aminophenyl, methyl and hydroxy groups respectively. The radioactive isotope of primuline with a half-life of 110 minutes. It has a role as a radioactive imaging agent. It is a member of benzothiazoles, a nucleophilic reagent, a substituted aniline, a member of phenols and a radioactive imaging agent.	CNC1=C(C=C(C=C1)C2=NC3=C(S2)C=C(C=C3)O)[18F]
16070027	The molecule is a member of the class of borohydride that is dihydrogenborane in which two of the hydrogens have been replaced by hydroxy groups. It is a member of borohydrogens and a diol. It derives from a hydride of a diborane(4).	B(BO)O
21584050	The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 1D-myo-inositol 1,2,3,4,5,6-hexakisphosphate; major species at pH 7.3. It is a conjugate base of a 1D-myo-inositol 1,2,3,4,5,6-hexakisphosphate.	C1(C(C(C(C(C1OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-]
82229	The molecule is a fenchone that has 1R,4S stereochemistry. It is an enantiomer of a (1S,4R)-fenchone.	C[C@@]12CC[C@@H](C1)C(C2=O)(C)C
100929735	The molecule is a diterpenoid that is abieta-8,11,13-triene substituted by a carboxy group at position 20 and a methoxy group at position 14. It is isolated from the whole plant of Euphorbia decipiens and exhibits inhibitory activity against prolyl endopeptidase (EC 3.4.21.26). It has a role as a metabolite and an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It is a diterpenoid, an aromatic ether, a carbotricyclic compound and a monocarboxylic acid.	CC1=C(CC[C@]2([C@H]1CCC3=CC(=C(C=C32)OC)C(C)C)C)C(=O)O
91825621	The molecule is an organic cation obtained by deprotonation of the carboxy group and protonation of the three amino functions of chloroeremomycin; major species at pH 7.3. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a chloroeremomycin.	C[C@H]1[C@@H]([C@@](C[C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C4C=C5C=C3OC6=C(C=C(C=C6)[C@H]([C@H]7C(=O)N[C@@H](C8=C(C(=CC(=C8)O)O)C9=C(C=CC(=C9)[C@H](C(=O)N7)NC(=O)[C@@H]5NC(=O)[C@@H](NC(=O)[C@@H]([C@@H](C1=CC(=C(O4)C=C1)Cl)O)NC(=O)[C@@H](CC(C)C)[NH2+]C)CC(=O)N)O)C(=O)[O-])O[C@H]1C[C@]([C@H]([C@@H](O1)C)O)(C)[NH3+])Cl)CO)O)O)(C)[NH3+])O
24778937	The molecule is a phosphatidylcholine 38:3 in which the acyl groups specified at positions 1 and 2 are (9Z)-heptadecenoyl and (6Z,9Z)-octadecadienoyl respectively. It derives from a palmitoleic acid and a gamma-linolenic acid.	CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC/C=C\\C/C=C\\CCCCCCCC
56932132	The molecule is a member of the class of benzotriazoles that is 1H-benzotriazole which is substituted by a 2-{[4-(propanamido)phenyl][(thiophen-3-yl)methyl]amino}-2-oxoethyl group at position 1. It is a 3C-like protease inhibitor of SARS-CoV and bat coronavirus HKU4. It has a role as an EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor, an anticoronaviral agent and an antiviral agent. It is a member of benzotriazoles, a member of thiophenes, a secondary carboxamide, a tertiary carboxamide and a dicarboxylic acid diamide.	CCC(=O)NC1=CC=C(C=C1)N(CC2=CSC=C2)C(=O)CN3C4=CC=CC=C4N=N3
9543207	The molecule is a 4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoic acid in which the acyclic double bond has trans-geometry. It is a conjugate acid of a 4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoate.	C1=CC=C2C(=C1)C(=C(S2)/C=C/C(=O)C(=O)O)O
2537	The molecule is a bornane monoterpenoid that is bicyclo[3.2.1]octan-2-one substituted by methyl groups at positions 1, 7 and 7 respectively. It has a role as a volatile oil component and a plant metabolite. It is a bornane monoterpenoid and a delta-lactone.	CC1(C2CCC1(C(=O)C2)C)C
134820072	The molecule is a monocarboxylic acid anion that is the conjugate base of (2E,5R)-3-methyl-5-[(2S)-2-oxo-3-pyroglutamyl]hexanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (2E,5R)-3-methyl-5-[(2S)-2-oxo-3-pyroglutamyl]hexanoic acid.	CCC/C(=C/C(=O)N[C@@H](CCC(=O)N)C(=O)[O-])/C
445896	The molecule is a sulfone and a monocarboxylic acid amide. It has a role as an antimicrobial agent and an immunosuppressive agent.	C1=CC(=CC=C1[C@H]([C@@H](CO)NC(=O)C(Cl)Cl)O)N
440217	The molecule is an N-acyl-L-cysteine where the acyl group is specified as pantothenoyl (an amide formed from pantoic acid and L-cysteine). It has a role as a human metabolite and an Escherichia coli metabolite. It derives from a pantothenic acid. It is a conjugate acid of a N-[(R)-pantothenoyl]-L-cysteinate.	CC(C)(CO)[C@H](C(=O)NCCC(=O)N[C@@H](CS)C(=O)O)O
90659865	The molecule is a spermidine hydroxycinnamic acid conjugate in which each nitrogen of spermidine has entered into amide bond formation with a molecule of sinapic acid. It has a role as a plant metabolite. It is a conjugate base of a N(1),N(8)-bis(sinapoyl)-spermidine(1+).	COC1=CC(=CC(=C1O)OC)/C=C/C(=O)NCCCCNCCCNC(=O)/C=C/C2=CC(=C(C(=C2)OC)O)OC
69413	The molecule is a diisocyanate in which the two isocyanate groups are linked by an amino group. It has a role as an allergen. It derives from a glycinamide.	C(C#N)NCC#N
51041530	The molecule is an azaphilone that is 5,6,7,8-tetrahydro-1H-isochromene substituted by a hydroxy and methyl group at position 7, an oxo group at position 8, a propyl group at position 3 and a (3,4-dihydroxy-2-methoxy-6-methylbenzoyl)oxy group at position 6. Isolated from Penicillium commune, it exhibits antibacterial and antineoplastic activities. It has a role as an antineoplastic agent and a Penicillium metabolite. It is an azaphilone, a benzoate ester, a member of catechols, a member of isochromenes, a tertiary alcohol and a tertiary alpha-hydroxy ketone.	CCCC1=CC2=C(CO1)C(=O)[C@]([C@@H](C2)O)(C)OC(=O)C3=C(C(=C(C=C3C)O)O)OC
3339	The molecule is the isopropyl ester of clofibric acid. It has a role as an anticholesteremic drug and an antilipemic drug. It is an aromatic ether, a member of monochlorobenzenes and an isopropyl ester. It derives from a clofibric acid.	CC(C)OC(=O)C(C)(C)OC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)Cl
25203706	The molecule is a phenolate anion resulting from the deprotonation of the phenolic hydroxy group at position 2 of questin. The major species at pH 7.3. It is a conjugate base of a questin.	CC1=CC2=C(C(=C1)[O-])C(=O)C3=C(C2=O)C=C(C=C3OC)O
3036388	The molecule is a 2,3-unsaturated aldehyde resulting from the formal oxidation of the methylene group of 2-hydroxyacrylic acid to the corresponding aldehyde. It is an aldehyde and a 2,3-unsaturated aldehyde. It derives from a 2-hydroxyacrylic acid.	C(=C\\O)\\O
181671	The molecule is a member of the class of acetamides that is acetamide in which one of the hydrogens attached to the nitrogen is replaced by a 2-sulfooxyphenyl group. It is a member of acetamides and an aryl sulfate. It derives from a paracetamol. It is a conjugate acid of a 2-acetamidophenol sulfate(1-).	CC(=O)NC1=CC=CC=C1OS(=O)(=O)O
135398667	The molecule is a deoxyinosine phosphate that is 5'-inosinic acid in which the hydroxy group at position 2' by a hydrogen atom. It is a purine 2'-deoxyribonucleoside 5'-diphosphate and a deoxyinosine phosphate. It derives from an IMP. It is a conjugate acid of a 2'-deoxyinosine 5'-diphosphate(3-).	C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=CNC3=O)COP(=O)(O)OP(=O)(O)O)O
5280534	The molecule is a leukotriene that is (6E,8E,10Z,13Z,15E)-docosapentaenoic acid carrying an epoxy group at position 4 and a hydroxy group at position 17 (the 4S,17R-stereoisomer). It has a role as a metabolite, an anti-inflammatory agent and a human xenobiotic metabolite. It is a leukotriene, a long-chain fatty acid and a hydroxy polyunsaturated fatty acid. It derives from a (6E,8E,10Z,13Z,15E)-docosa-6,8,10,13,15-pentaenoic acid.	CCCCC/C=C\\C/C=C\\C=C\\C=C\\C[C@@H]1[C@H](O1)CCC(=O)O
86289841	The molecule is an (omega-1)-hydroxy fatty acid that is (19R)-19-hydroxybehenic acid in which the 3-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a 3-hydroxy carboxylic acid, a dihydroxy monocarboxylic acid and a long-chain fatty acid. It derives from a (19R)-19-hydroxybehenic acid.	C[C@H](CCCCCCCCCCCCCCCC[C@H](CC(=O)O)O)O
25246222	The molecule is zwitterionic form of S-adenosyl-L-homocysteine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a conjugate acid of a S-adenosyl-L-homocysteinate. It is a tautomer of a S-adenosyl-L-homocysteine.	C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)[O-])[NH3+])O)O)N
53262379	The molecule is an amino tetrasaccharide that is the carbohydrate portion of N-acetyl-beta-D-galactosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine in which the hydroxy group at position 6 of the galactosyl moiety has been glycosylated by an alpha-D-galactosyl group. It is an amino tetrasaccharide, an amino sugar and a member of acetamides. It derives from a beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-alpha-D-GalpNAc.	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)O)NC(=O)C)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O)O)CO)O)O
90657728	The molecule is an acyl-CoA(4-) that is the tetraanion of 2-phenylethylacetyl-CoA, arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a 2-phenylethylacetyl-CoA.	CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)CCC4=CC=CC=C4)O
91855269	The molecule is a branched trisaccharide consisting of alpha-D-galactose having an alpha-L-fucosyl residue at the 2-position and a beta-D-galactosyl residue at the 3-position. It has a role as an epitope.	C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@@H]2O)CO)O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O
441921	The molecule is a triterpenoid saponin with rubiarbonol A as the aglycone. It has been isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is a beta-D-glucoside, a 17alpha-hydroxy steroid, a disaccharide derivative, a pentacyclic triterpenoid, a triterpenoid saponin and a 3beta-hydroxy-4,4-dimethylsteroid. It derives from a rubiarbonol A.	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3C[C@@]4([C@H](C[C@H]([C@H]5[C@]4(CC[C@@H]5[C@](C)(CCC=C(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)[C@@]7([C@@H]3C([C@H](CC7)O)(C)C)C)C)CO)O)O)O)O)O
24779048	The molecule is a phosphatidylcholine 38:4 in which the acyl groups specified at positions 1 and 2 are eicosanoyl and arachidonoyl respectively. It derives from an icosanoic acid and an arachidonic acid.	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC
10569	The molecule is an abietane diterpenoid having the skeleton of abietane with double bonds at C-7 and C-13 and a carboxy group in place of the methyl group at C-18. It is an abietane diterpenoid and a monocarboxylic acid. It derives from a hydride of an abieta-7,13-diene.	CC(C)C1=CC2=CC[C@@H]3[C@@]([C@H]2CC1)(CCC[C@@]3(C)C(=O)O)C
5281034	The molecule is an enone, a 17beta-hydroxy steroid, an anabolic androgenic steroid and a 3-oxo-5alpha-steroid. It has a role as an androgen and an anabolic agent.	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CC[C@@H]4[C@@]3(C/C(=C/O)/C(=O)C4)C
122198284	The molecule is zwitterionic form of desmethylanhydrotetracycline arising from transfer of a proton from the 2-hydroxy to the secondary amino group; major species at pH 7.3. It is a tautomer of a desmethylanhydrotetracycline.	CC1=C2C=CC=C(C2=C(C3=C1C[C@H]4[C@@H](C(=O)C(=C([C@]4(C3=O)O)[O-])C(=O)N)[NH2+]C)O)O
15606394	The molecule is the fumaric acid salt of emedastine containing two molecules of fumaric acid for each molecule of emedastine. A relatively selective histamine H1 antagonist, it is used for allergic rhinitis, urticaria, and pruritic skin disorders, and in eyedrops for the symptomatic relief of allergic conjuntivitis. It has a role as a H1-receptor antagonist, an anti-allergic agent and an antipruritic drug. It contains an emedastine.	CN(C/C=C/C(=O)NC1=C(C=C2N=CN=C(C2=C1)NC3=CC(=C(C=C3)F)Cl)O[C@@H]4COCC4)C.C(=C\\C(=O)O)\\C(=O)O.C(=C\\C(=O)O)\\C(=O)O
94388	The molecule is a member of the class of quinolines that is quinoline which is substituted at positions 2 and 3 by bromomethyl and methyl groups, respectively, and in which the hydrogen at position 4 is replaced by a 4-nitrothiophen-2-yl group. It is a member of quinolines, an organobromine compound, a C-nitro compound and a member of thiophenes.	CC1(C2=CC=CC=C2N=C1SC3=CC=CC=C3[N+](=O)[O-])Br
70698249	The molecule is a glucosylceramide isolated from Penicillium chrysogenum. It has a role as an antimicrobial agent and a Penicillium metabolite.	CCCCCCCCCCCC/C=C/[C@H](C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CC/C=C(\\C)/CCCCCCCCCCC)O)O
126843450	The molecule is a beta-D-galactoside that is the 5-aminopentyl glycoside of a tetrasaccharide consisting of beta-D-glucuronosyl, beta-D-glucosyl, beta-D-galactosyl and beta-D-galactosyl residues linked sequentially (1->4). It is a beta-D-galactoside and a tetrasaccharide derivative.	C(CCN)CCO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O)O)O)O)O
568	The molecule is a member of the class of 2-benzofurans that is the 2,3-dihydroderivative of benzofuran. It has a role as a metabolite.	C1=CC=C2C(=C1)C3=CC=CC=C3O2
104972	The molecule is a secondary amino compound that is 3,4-dimethoxyphenylethylamine in which the hydrogens attached to the nitrogen are replaced by a 4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl group and a methyl group. It is a polyether, a nitrile, a secondary amino compound and an aromatic ether.	CC(C)C(CCCNCCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C=C2)OC)OC
213039	The molecule is a sulfonamide with a structure based on that of sulfanilamide substituted on the sulfonamide nitrogen by a (1R,2S)-2-hydroxy-4-{[(3S)-tetrahydrofuran-3-yloxy]carbonyl}butyl group and on the sulfonyl sulfur by a phenyl group. It is a pro-drug of the HIV protease inhibitor and antiretroviral drug amprenavir. It has a role as a prodrug. It derives from a sulfanilamide.	CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)C4=CC=C(C=C4)N
86289599	The molecule is a bile acid anion that is the conjugate base of 7-oxo-5beta-cholan-24-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 7-oxo-5beta-cholan-24-oic acid.	C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CC[C@@H](C4)O)C)C
91666328	The molecule is a lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It is a lathyrane diterpenoid, an acetate ester and a benzoate ester.	C[C@H]1C[C@]2([C@H]([C@H]1O)[C@H](/C(=C\\C[C@H]3[C@H](C3(C)C)/C=C(/C2=O)\\C)/C)OC(=O)C)OC(=O)C4=CC=CC=C4
91826550	The molecule is a nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of TDP-beta-L-rhamnose; major species at pH 7.3. It is a conjugate base of a TDP-beta-L-rhamnose.	C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O)O)O
20984	The molecule is a dicarboxylic acid that is pentanedioic acid with two methyl groups substituted at position 2. It has a role as a metabolite. It derives from a pentanedioic acid.	CC(C)(CC(=O)O)CC(=O)O
12309449	The molecule is a sesquiterpene that is cyclohexane substituted at positions 1, 1, 2, and 4 by methyl, vinyl, isopropenyl and isopropylidene groups, respectively (the R,R stereoisomer). It has a role as a plant metabolite and a volatile oil component. It is a sesquiterpene, a monocyclic hydrocarbon and an olefinic compound.	CC(C)C1=C[C@@H]([C@@](CC1)(C)C=C)C(=C)C
184900	The molecule is a dioxo monocarboxylic acid that is 3,5-dioxocyclohexanecarboxylic acid substituted by a 2-oxopropyl group at position 4. It has a role as a plant growth regulator, a gibberellin biosynthesis inhibitor and an agrochemical. It is a dioxo monocarboxylic acid, an enone, a cyclic ketone and a beta-diketone. It is a conjugate acid of a 3-carboxy-3,5-dioxocyclohexanecarboxylate.	CCC(=O)C1C(=O)CC(CC1=O)C(=O)O
86289655	The molecule is an (omega-1)-hydroxy fatty acid that is trans-2-nonenoic acid in which the hydrogen at the 8-pro-R position is replaced by a hydroxy group. It is a medium-chain fatty acid, an (omega-1)-hydroxy fatty acid, an alpha,beta-unsaturated monocarboxylic acid and a hydroxy monounsaturated fatty acid. It derives from a trans-2-nonenoic acid.	C[C@H](CCCC/C=C/C(=O)O)O
5372065	The molecule is an alkaloid enamide that is (2E)-N-(2-methylpropyl)oct-2-enamide substituted at position 7 by a 1,3-benzodioxol-5-yl group. Isolated from Piper sarmentosum, it has been found to induce apoptosis in HT-29 cells. It has a role as a metabolite and a plant metabolite. It is an alkaloid, a member of benzodioxoles, an enamide and a secondary carboxamide. It derives from a 2-methylpropanamine.	CC(C)CNC(=O)/C=C/CCCCC1=CC2=C(C=C1)OCO2
25244523	The molecule is a dihydroxybenzoic acid that is 3,4-dihydroxybenzoic acid in which the hydrogen at position 5 is substituted by an all-trans-octaprenyl group. It has a role as a human metabolite. It is a dihydroxybenzoic acid and a member of catechols. It is a conjugate acid of a 3,4-dihydroxy-5-all-trans-octaprenylbenzoate.	CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C(=CC(=C1)C(=O)O)O)O)/C)/C)/C)/C)/C)/C)/C)C
52924172	The molecule is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as pentadecanoyl and docosanoyl respectively. It has a role as a mouse metabolite and a rat metabolite. It is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine and a phosphatidylethanolamine 38:0. It derives from a docosanoic acid and a pentadecanoic acid.	CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)OCCN
23844017	The molecule is a dicarboxylic acid that is benzoic acid substituted at position 3 by a 1-carboxyvinyloxy group. It is a dicarboxylic acid, an aromatic ether and an olefinic compound. It is a conjugate acid of a 3-[(1-carboxylatovinyl)oxy]benzoate(2-).	C=C(C(=O)O)OC1=CC=CC(=C1)C(=O)O
5288725	The molecule is a N-methyl-L-alanine where the methyl group is attached to the alpha-amino function. It is a N-methyl-L-alanine and a N-methylalanine. It is a tautomer of a N-methyl-L-alanine zwitterion.	C[C@@H](C(=O)O)NC
9548906	The molecule is a lignan that is 2,3-dihydro-1,4-benzodioxine substituted by a 3,4-dimethoxyphenyl group at position 3 and a (2S,3S)-3,4-dimethyloxol-2-yl group at position 7. It has been isolated from the roots and stems of Saururus cernuus. It has a role as a plant metabolite. It is a lignan, a member of oxolanes, a dimethoxybenzene and a member of benzodioxoles.	C[C@@H]1[C@@H]([C@H](O[C@H]1C2=CC3=C(C=C2)OCO3)C4=CC(=C(C=C4)OC)OC)C
53359574	The molecule is a neolignan that is 3,4-dimethoxyphenol which is substituted at position 5 by a methyl group and at position 2 by a 1,2,3,4-tetrahydrophenyl group, the configuration of the carbon bearing the hydroxy group being S. It has a role as a plant metabolite, a platelet aggregation inhibitor and an anticoagulant. It is a neolignan, a member of phenols, a member of methoxybenzenes, a secondary alcohol and a member of dihydrophenylacetones.	C[C@H]1CC2=CC(=C(C=C2C(=O)[C@@H]1C)O)OC
70678771	The molecule is a benzoate ester obtained by the formal condensation of the carboxy group of acetic acid with one of the hydroxy groups of 5-(8-hydroxyundecyl)benzene-1,3-diol while the other hydroxy group is substituted by a 8-hydroxyundecyl group. It is isolated from Cytonaema sp. and has anti-HIV-1 activity. It has a role as a metabolite and a HIV-1 integrase inhibitor. It is an acetate ester, a member of resorcinols and a benzoate ester.	CCC[C@H](CCCCCCCC1=C(C(=CC(=C1)O)O)C(=O)O[C@H](CCC)CCCCCCCC2=CC(=CC(=C2)O)O)OC(=O)C
442615	The molecule is a flavone C-glycoside that is flavone substituted by hydroxy groups at positions 5, 7, 3' and 4' and beta-D-glucopyranosyl and alpha-L-arabinopyranosyl residues at positions 6 and 8 respectively It has a role as a plant metabolite. It is a flavone C-glycoside and a tetrahydroxyflavone. It derives from a flavone.	C1=CC(=C(C=C1C2=CC(=O)C3=C(C(=C(C(=C3O2)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O
54584203	The molecule is a triterpenoid saponin that has 3,16-dihydroxyolean-12-en-28-oic acid as the aglycone. Isolated from the stems of Gordonia chrysandra, it exhibits a strong inhibitory effect on nitric oxide production. It has a role as a plant metabolite and an anti-inflammatory agent. It is a beta-D-glucosiduronic acid, a carboxylic ester, a pentacyclic triterpenoid and a triterpenoid saponin. It derives from a hydride of an oleanane.	C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
12398	The molecule is a straight-chain alkane with 17 carbon atoms. It is isolated from the fruits of pepper and chili. It has a role as a plant metabolite and a volatile oil component.	CCCCCCCCCCCCCCCCC
5281605	The molecule is a monohydroxyflavone that is flavone substituted with a hydroxy group at each of the 3'-, 4'-, 5- and 7-positions. It has a role as a metabolite. It is a trihydroxyflavone and a member of 4'-hydroxyflavones. It derives from a flavone. It is a conjugate acid of a baicalein(1-).	C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)O)O
45266637	The molecule is an amino acid zwitterion obtained by transfer of a proton from the carboxy group to the amino group of 4-hydroxy-L-proline. It is a tautomer of a 4-hydroxy-L-proline.	C1[C@H]([NH2+]CC1O)C(=O)[O-]
56649424	The molecule is a daphnane-type orthoester diterpene with potential cholesterol-lowering activity, found exclusively in plants of the family Thymelaeaceae. It has a role as a metabolite. It is a diterpene alkaloid, a benzoate ester, an ortho ester, an epoxide and a tertiary alpha-hydroxy ketone. It derives from a daphnane.	C[C@H]1C[C@H]2[C@@]34[C@@H]([C@@H]([C@]5([C@@H]([C@@H]3[C@@H]6[C@@](O6)([C@H]([C@@]2(C1=O)O)O)C)OC(O4)(O5)C7=CC=CC=C7)C(=C)C)OC(=O)C8=CC=CC=C8)C
90659091	The molecule is a nucleotide-sugar having cytosine as the nucleobase and glycerol as the sugar component. It is a conjugate acid of a (2R)-CDP-glycerol(2-).	C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H](CO)O)O)O
10288191	The molecule is an analogue of vemurafenib where the bromine atom is replaced by fluorine. It is a member of benzimidazoles, a hydroxamic acid ester, a member of monochlorobenzenes, a member of bromobenzenes, an organofluorine compound and a secondary amino compound.	CN1C=NC2=C1C=C(C(=C2F)NC3=C(C=C(C=C3)Br)F)C(=O)NOCCO
72193701	The molecule is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (4Z,7Z,10Z,13Z,16Z)-docosapentaenoyl-CoA; major species at pH 7.3. It is a polyunsaturated fatty acyl-CoA(4-), a long-chain fatty acyl-CoA(4-) and a (4Z,7Z,10Z,13Z,16Z)-docosapentaenoyl derivative. It is a conjugate base of a (4Z,7Z,10Z,13Z,16Z)-docosapentaenoyl-CoA.	CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O
132274112	The molecule is a phytocassane that is ent-podocarp-12-ene-3,11-dione carrying additional hydroxy, vinyl and methyl substituents at the 2alpha, 13 and 14 positions, respectively. It has a role as a plant metabolite. It is a phytocassane, a diketone and a secondary alpha-hydroxy ketone.	C[C@H]1[C@H]2CC[C@H]3[C@]([C@@H]2C(=O)C=C1C=C)([C@H](CC(=O)C3(C)C)O)C
91810392	The molecule is a member of the class of benzamides obtained by formal condensation of the carboxy group of 4-fluoro-3-[(5,7-dimethyl-1,3-oxazol-2(5H)-ylidene)methyl]benzoic acid with the amino group of 4-pyridin-2-ylamine. Used for treatment of cardiac arrhythmias. It has a role as an anti-arrhythmia drug. It is a member of benzamides, a member of pyridines, an aromatic amine, a member of isoxazoles, an organofluorine compound and a tertiary amino compound.	CC1=C(OC(=N1)C)C(=O)NC2=CC(=C(C=C2)F)C3=NN4C=C(C=NC4=N3)C5=CC=CC=N5
70680290	The molecule is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 3-oxoisooctadecanoyl-CoA. It is an 11,12-saturated fatty acyl-CoA(4-) and a long-chain 3-oxo-fatty acyl-CoA(4-). It is a conjugate base of a 3-oxoisooctadecanoyl-CoA.	CC(C)CCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O
369401	The molecule is an organic heterotetracyclic compound that is 1,3-dihydro-2H-1-benzazepin-2-one which shares its 4-5 bond with the 3-2 bond of 7-isobutyl-1H-indole. It has a role as an EC 2.7.11.26 (tau-protein kinase) inhibitor, a Wnt signalling activator and an antineoplastic agent. It is an organic heterotetracyclic compound and a member of caprolactams.	C1C2=C(C3=CC=CC=C3NC1=O)NC4=CC=CC=C24
11450633	The molecule is a member of the class of pyrrolidin-2-ones that is N-methylpyrrolidin-2-one in which the pro-R hydrogen at position 3 is replaced by a [2-(1-cyano-2-phenylethyl)pyrrolidin-1-yl]methyl group. Used (in the form of its benzoate salt) for treatment of type 2 diabetes. It has a role as a hypoglycemic agent and an EC 3.4.14.5 (dipeptidyl-peptidase IV) inhibitor. It is a member of pyrrolidin-2-ones, a nitrile and a primary amino compound. It is a conjugate base of an alogliptin(1+).	CN1C(=O)C=C(N(C1=O)CC2=CC=CC=C2C#N)N3CCC[C@H](C3)N
15233562	The molecule is an organic heterotetracyclic compound that is 3H,7H-furo[2,3-h]chromen-7-one substituted by a hydroxy group at position 5, a 4-hydroxyphenyl group at position 3 and geminal methyl groups at position 6. Isolated from Morus alba and Morus species, it exhibits anti-inflammatory activity. It has a role as an anti-inflammatory agent and a plant metabolite. It is an organic heterotetracyclic compound, a polyphenol, an oxacycle and an extended flavonoid.	CC1(C=CC2=C(O1)C=CC(=C2O)C3=CC4=C(O3)C=C(C=C4)O)C
126456461	The molecule is an organic anion that is the conjugate base of 8-demethyl-8-(methylamino)riboflavin, obtained by removal of the imide proton at position 3. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of an 8-demethyl-8-(methylamino)riboflavin.	CC1=CC2=C(C=C1NC)N(C3=NC(=NC(=O)C3=N2)[O-])C[C@@H]([C@@H]([C@@H](CO)O)O)O
86289206	The molecule is a multi-methyl-branched fatty acyl-CoA(4-) oxanion arising from deprotonation of the phosphate and diphosphate OH groups of (E)-2,3-didehydropristanoyl-CoA; major species at pH 7.3. It is a conjugate base of an (E)-2,3-didehydropristanoyl-CoA.	CC(C)CCCC(C)CCCC(C)CC/C=C(\\C)/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O
135563682	The molecule is an N-acyl-(2S)-hydroxyglycine resulting from the formal condensation of hexadecanoic acid (palmitic acid) with the amino group of (2S)-hydroxyglycine. It derives from a hexadecanoic acid. It is a conjugate acid of a N-hexadecanoyl-(2S)-hydroxyglycinate.	CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)O)O
135476775	The molecule is an L-alanine derivative that is L-alanine substituted by a [5-(4-methyl-5-oxo-4,5-dihydro-1H-tetrazol-1-yl)pent-3-en-1-yl]nitrilo group at position 3. It is a biomarker for metabolic dysfunction associated with thalassaemias and haemoglobinopathies. It has a role as a biomarker. It is a member of tetrazoles and a L-alanine derivative.	CC(=CCN=C1C2=C(N=CN2)N(C=N1)CC[C@@H](C(=O)O)N)C
5461090	The molecule is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of mesaconic acid. It has a role as a human metabolite and a plant metabolite. It derives from a fumarate(2-). It is a conjugate base of a mesaconic acid.	C/C(=C/C(=O)[O-])/C(=O)[O-]
124202054	The molecule is a polymer composed of PEG-ylated sorbitan, where the total number of poly(ethylene glycol) units is 20 (w + x + y + z = 20) and a single terminal is capped by a stearoyl group. It has a role as a nonionic surfactant. It is a polysorbate and an octadecanoate ester.	CCCCCCCCCCCCCCCCCC(=O)OCCOCC([C@@H]1[C@@H](C(CO1)OCCO)OCCO)OCCO
25229565	The molecule is an organic chloride salt and a xanthene dye. It has a role as a fluorochrome. It contains a rhodamine 123(1+).	CN(C1=CC=CC=C1)C2=CC3=C(C=C2)C(=C4C=CC(=[N+](C)C5=CC=CC=C5)C=C4O3)C6=CC=CC=C6S(=O)(=O)N7CCC(CC7)C(=O)ON8C(=O)CCC8=O.[Cl-]
5460337	The molecule is a 2-oxo monocarboxylic acid anion that is the conjugate base of 3-(indol-3-yl)pyruvic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite and a plant metabolite. It derives from a pyruvate. It is a conjugate base of a 3-(indol-3-yl)pyruvic acid.	C1=CC=C2C(=C1)C(=CN2)CC(=O)C(=O)[O-]
129320485	The molecule is a sesquiterpene that is 1,6-dimethyl-4-(propan-2-yl)naphthalene in which the naphthalene ring has been hydrogenated at the 1, 2, 3, 4, 4a and 7 positions (the 1S,4R,4aS,8aR diastereoisomer). It is a sesquiterpene, a carbobicyclic compound and a member of octahydronaphthalenes.	C[C@@H]1CC[C@@H]2[C@@H]1C=C(CCC2=C)C(C)C
11652906	The molecule is a pyranone that is 2,3-dihydro-1H-pyran-1-one substituted by a hydroxy group at position 2 and methyl groups at positions 4 and 6 (the 2R,4S,6R-stereoisomer). It has a role as a plant metabolite and a volatile oil component. It is a pyranone, a lactol and a monoterpenoid.	C[C@H]1CC[C@H]2[C@@H]1C(OC=C2C)O
86289557	The molecule is an ionic phospholipid obtained by deprotonation of the free carboxy group of 1-hexadecyl-2-succinyl-sn-glycero-3-phosphocholine; major species at pH 7.3. It is an anionic phospholipid and a monocarboxylic acid anion. It is a conjugate base of a 1-hexadecyl-2-succinyl-sn-glycero-3-phosphocholine.	CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC(=O)[O-]
135533054	The molecule is a quinoline alkaloid that is a hydroxyquinoline with a caffeoyl group attached at position 4. Isolated from Penicillium paneum, it exhibits antibacterial activity. It has a role as an antibacterial agent and a Penicillium metabolite. It is a member of catechols, a quinoline alkaloid and a member of hydroxyquinolines. It derives from a trans-caffeic acid.	C1=CC=C2C=C(C(=CC2=C1)C(=O)N/N=C/C3=CC(=C(C=C3)O)O)O
90546	The molecule is an N-acyl-L-amino acid in which the acyl group is specified as carbamoyl. It has a role as a hepatoprotective agent and a neuroprotective agent. It is a N-acyl-L-amino acid, a member of ureas and a L-cysteine derivative. It is a conjugate acid of a N-carbamoyl-L-cysteinate.	C([C@@H](C(=O)O)NC(=O)N)S
9543223	The molecule is an oxo dicarboxylate obtained by deprotonation of the carboxy groups of (2Z,4E)-4-amino-6-oxohepta-2,4-dienedioic acid; major species at pH 7.3. It is a conjugate base of a (2Z,4E)-4-amino-6-oxohepta-2,4-dienedioic acid.	C(=C\\C(=O)[O-])\\C(=C/C(=O)C(=O)[O-])\\N
9548603	The molecule is the hydroxy monocarboxylic acid anion that is the conjugate base of 3-(indol-3-yl)lactic acid. It derives from a lactate. It is a conjugate base of a 3-(indol-3-yl)lactic acid.	C1=CC=C2C(=C1)C(=CN2)CC(C(=O)[O-])O
56927752	The molecule is a serine derivative obtained by formal condensation between N-butyl-L-serinamide and 2-thienylacetic acid. It is a member of thiophenes, a L-serine derivative and a secondary carboxamide.	CCCCNC(=O)[C@H](CO)NC(=O)CC1=CC=CS1
136666738	The molecule is an organosulfonate oxoanion obtained by deprotonation of the sulfo groups of 7-hydroxy-8-[(naphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonic acid. It is a conjugate base of a 7-hydroxy-8-[(naphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonic acid.	C1=CC=C2C(=C1)C=CC=C2N=NC3=C(C=CC4=CC(=CC(=C43)S(=O)(=O)[O-])S(=O)(=O)[O-])O
73674	The molecule is a N-sulfonylurea that is N-carbamoyl-2-(2-methoxy-1,3-thiazol-4-yl)benzenesulfonamide in which the sulfonamide carbonyl group is replaced by a 4-methoxy-6-methyl-1,3,5-triazin-2-yl group. A herbicide used to control broad-leaved weeds in cereals, its use within the EU has been banned after September 2017 on the grounds of potential groundwater contamination and risks to aquatic life. It has a role as a herbicide and an agrochemical. It is a N-sulfonylurea, a member of 1,3,5-triazines and a methoxy-1,3-thiazole.	CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=C(SC=C2)C(=O)OC
135498233	The molecule is a member of the class of 2-aminopurines that is 7,8-dihydroguanine in which the hydrogen at position 8 is replaced by a nitrogen. It is a member of 2-aminopurines and a diketone. It derives from a guanine.	C12=NC(=O)N=C1N=C(NC2=O)N
10857031	The molecule is a sesquiterpenoid aldehyde, an intermedediate in the biosynthesis of artemisinin from artemisinic alcohol in Artemisia annua. It is a sesquiterpenoid, a carbobicyclic compound, an aldehyde and a member of octahydronaphthalenes.	C[C@@H]1CC[C@H]([C@@H]2[C@H]1CCC(=C2)C)[C@@H](C)C=O
446987	The molecule is a phosphonic acid consisting of propan-2-ol with the phospho group at the 1-position and epoxide across the 1-2 position. It is a member of phosphonic acids and an epoxide. It derives from a phosphonic acid. It is a conjugate acid of a (1R,2S)-epoxypropylphosphonate(2-).	C[C@H]1[C@H](O1)P(=O)(O)O
2735122	The molecule is a potassium salt having formic acid as the counterion. It has a role as a food acidity regulator. It derives from a formic acid.	C(=O)[O-].[K+]
49800068	The molecule is a hydrate that is the monohydrate form of terephthalide. It is used in combination with betamethasone dipropionate, a corticosteroid, for the topical treatment of plaque psoriasis in adult patients. It has a role as an antipsoriatic and a drug allergen. It contains a terephthalide.	C[C@H](/C=C/[C@H](C1CC1)O)[C@H]2CC[C@@H]\\3[C@@]2(CCC/C3=C\\C=C/4\\C[C@H](C[C@@H](C4=C)O)O)C.O
5459988	The molecule is a 5-hydroxy monocarboxylic acid anion resulting from the deprotonation of the carboxy group of 5-dehydro-D-ribonic acid. The major species at pH 7.3. It is a 5-hydroxy monocarboxylic acid anion and a hydroxy monocarboxylic acid anion. It derives from a D-ribonate. It is a conjugate base of a 5-dehydro-D-ribonic acid.	C[C@@H]([C@@H]([C@H]([C@H](C(=O)[O-])O)O)O)O
46843906	The molecule is a member of the class of pyrazines that is pyrazine-2-carboxamide which is substituted by {3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl}nitrilo, {5-methyl-1H-pyrazol-3-yl}nitrilo and ethyl groups at positions 3,5 and 6, respectively. It is a potent inhibitor of FLT3 and AXL tyrosine kinase receptors (IC50 = 0.73 nM and 0.41 nM, respectively). It has a role as an antineoplastic agent, an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor and an apoptosis inducer. It is a member of pyrazoles, a member of piperidines, a secondary amino compound, a monomethoxybenzene, a primary carboxamide, a member of oxanes and a member of pyrazines.	CN1CCN(CC1)C2CCN(CC2)C(=O)C3=CC(=C(C=C3)NC4=NC=C5C(=N4)N(C6=CC=CC=C6C(=O)N5C)C)OC
129626824	The molecule is a bile acid anion that is the conjugate base of 3alpha,7beta-dihydroxy-12-oxo-5beta-cholanic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 3alpha,7beta-dihydroxy-12-oxo-5beta-cholanic acid.	C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(C(=O)C[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
5276374	The molecule is a steroid acid that consists of 5alpha-cholest-7-en-26-oic acid substituted by hydroxy groups at positions 3 and 23 and oxo groups at positions 16 and 21 respectively. Isolated from the sea urchin Diadema setosum, it exhibits cytotoxicity against variuos cancer cell lines. It has a role as a metabolite and an antineoplastic agent. It is a 3-hydroxy steroid, a 23-hydroxy steroid, a 16-oxo steroid, a 21-oxo steroid, a steroid acid and a primary carboxamide.	CCCC[C@@H](C)C1=C(C(=O)[C@@H]2C[C@@H](C[C@@H]([C@H]2[C@]1(C)C(=O)CCO)C(=O)O)C)O
26133	The molecule is a steroid ester that is pregn-4-ene-3,20-dione substituted by a hydroxy group at position 11 and a 2-hydroxypropanoyloxy group at position 15 (the 11alpha,15alpha stereoisomer). It is a 20-oxo steroid, a 15alpha-hydroxy steroid, an 11alpha-hydroxy steroid, a steroid ester and a primary alpha-hydroxy ketone. It derives from a progesterone. It derives from a hydride of a pregnane.	CCCC(=O)O[C@@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C)C(=O)CO
644077	The molecule is a synthetic nonapeptide comprising cysteinyl, phenylalanyl, phenylalanyl, glutaminyl, asparaginyl, cysteinyl, prolyl, lysyl and argininal residues in sequence, with a disulfide bridge joining the two cysteine residues. Its antidiuretic effects are less than those of vasopressin. It is used as a vasoconstrictor in local anaesthetic injections for dental use, and is an ingredient of preparations that have been used for treatment of pain and inflammation of the mouth. It has a role as a vasoconstrictor agent and a vasopressin receptor agonist.	C1C[C@H](N(C1)C(=O)[C@@H]2CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N
5311181	The molecule is a prostaglandin F2alpha that is prostaglandin F2alpha-13,14-dione in which the methyl group at position 16 has been oxidised to the corresponding carboxylic acid and in which the double bond at position 5-6 has undergone formal addition of a methylene group with S configuration. It is a prostaglandins D2 and a prostaglandin F2alpha.	CC#CCC(C)[C@@H](/C=C/[C@H]1[C@@H](C[C@H]2[C@@H]1C/C(=C/CCCC(=O)O)/C2)O)O
85570	The molecule is an arenesulfonate that is the conjugate base of toluene-4-sulfonic acid. It is a conjugate base of a toluene-4-sulfonic acid.	CC1=CC=C(C=C1)S(=O)(=O)[O-]
439772	The molecule is a 3-chloroalanine that has S-configuration. It has a role as an EC 2.3.1.50 (serine C-palmitoyltransferase) inhibitor. It is a 3-chloroalanine and a non-proteinogenic L-alpha-amino acid. It is an enantiomer of a 3-chloro-D-alanine. It is a tautomer of a 3-chloro-L-alanine zwitterion.	C([C@@H](C(=O)O)N)Cl
49852288	The molecule is the hydrochloride salt of carteolol. It has a role as an antiglaucoma drug, an anti-arrhythmia drug, a beta-adrenergic antagonist, a sympatholytic agent and an antihypertensive agent. It contains a carteolol(1+).	CC(C)(C)[NH2+]CC(COC1=CC=CC2=C1CCC(=O)N2)O.[Cl-]
10357552	The molecule is the trans,trans-stereoisomer of farnesyl monophosphate. It has a role as a human metabolite and a mouse metabolite. It is a conjugate acid of a (2E,6E)-farnesyl monophosphate(2-).	CC(=CCC/C(=C/CC/C(=C/COP(=O)(O)O)/C)/C)C
8093	The molecule is an octanone carrying an oxo substituent at position 2. It has a role as a plant metabolite. It derives from a hydride of an octane.	CCCCCCC(=O)C
78145917	The molecule is a phenyl sulfate oxoanion that is the conjugate base of thymol sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a thymol sulfate.	CC1=CC(=C(C=C1)C(C)C)OS(=O)(=O)[O-]
5459949	The molecule is the 6-O-phospho derivative of 2-dehydro-3-deoxy-D-galactonic acid. It is a ketoaldonic acid derivative and an aldonic acid phosphate. It derives from a galactonic acid. It is a conjugate acid of a 6-phosphonato-2-dehydro-3-deoxy-D-galactonate(3-).	C([C@H]([C@@H](COP(=O)(O)O)O)O)C(=O)C(=O)O
2302673	The molecule is a member of the class of quinolines that is L-alanine in which the hydrogens at positions 2 and 5 are replaced by benzoyl and quinolin-3-yl groups respectively (the 2R,5R-diastereoisomer). It is a member of quinolines, a N-acyl-L-alanine and a member of benzamides.	C1=CC=C(C=C1)C[C@H](C(=O)NC2=CC3=CC=CC=C3C=C2)NC(=O)C4=CC=CC=C4
46742353	The molecule is a member of the class of pyrazoles that is 1H-pyrazole which is substituted at positions 1, 3 and 4 by a pyridin-3-yl group, phenyl group and benzyl group, respectively. It is a member of pyrazoles, a member of pyridines and a member of benzenes.	C1=CC=C(C=C1)C2=CC=C(C=C2)CNC3=C(N=NC(=N3)C4=CC=CC=N4)C5=CC=CC=C5
849	The molecule is an alpha-amino acid that is azetidine substituted by a carboxy group at position 2. It has a role as a human metabolite. It is a member of azetidines and an alpha-amino acid.	C1CCNC(C1)C(=O)O
56669874	The molecule is a methoxyaurone that is aurone substituted by methoxy groups at positions 4, 6 and 3' and a hydroxy group at position 4'. It has been isolated from Cyperus teneriffae. It has a role as a plant metabolite. It is a member of 4'-hydroxyaurones and a methoxyaurone. It derives from an aurone.	COC1=C(C=C(C=C1)/C=C\\2/C(=O)C3=C(O2)C=C(C=C3OC)OC)O
10481513	The molecule is a polyene antibiotic that is TMC-1A in which the (E)-4,6-dimethyldeca-2,4-dienoyl group has been replaced by a (2E)-2,4-dimethyloct-2-enoyl group. TMC-1D is an antitumour antibiotic isolated from Streptomyces sp. A-230. It has a role as an antineoplastic agent and a bacterial metabolite. It is an enone, a cyclic ketone, a polyene antibiotic, an enol, a secondary alcohol, a tertiary alcohol, an enamide and a secondary carboxamide.	CCC(C)CC/C=C(\\C)/C(=O)NC1=C[C@]([C@@H](CC1=O)O)(/C=C/C=C/C=C/C(=O)NC2=C(CCC2=O)O)O
129626633	The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of pyridinium-3,5-bisthiocarboxylic acid mononucleotide; major species at pH 7.3. It is a conjugate base of a pyridinium-3,5-bisthiocarboxylic acid mononucleotide.	C1=C(C=[N+](C=C1C(=O)[S-])[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O)C(=O)[S-]
15983958	The molecule is an organophosphate oxoanion that is the trianion of prenyl diphosphate arising from deprotonation of the three OH groups of the diphosphate. It has a role as an epitope, a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a prenyl diphosphate.	CC(=CCOP(=O)([O-])OP(=O)([O-])[O-])C
11723631	The molecule is a dibenzooxepine that is dibenzo[b,f]oxepine substituted by hydroxy groups at positions 1 and 8, methyl groups at positions 6 and 7 and a prenyl group at position 2. It is isolated from the roots of Bauhinia saccocalyx and exhibits antimycobacterial activity. It has a role as a metabolite and an antimycobacterial drug. It is a polyphenol, a dibenzooxepine and an aromatic ether.	CC1=C(C2=C(C=CC3=C(C=CC=C3O2)O)C4=C1OC(C=C4)(C)C)O
5282708	The molecule is a pentenoic acid having the double bond at position 2. It is a pentenoic acid and an alpha,beta-unsaturated monocarboxylic acid.	CC/C=C/CC(=O)O
132282489	The molecule is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#34-CoA; major species at pH 7.3. It is a conjugate base of an oscr#34-CoA.	C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)([O-])[O-])O)O)O
86289252	The molecule is a 1-alkylglycerone 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-octadecylglycerone 3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-octadecylglycerone 3-phosphate.	CCCCCCCCCCCCCCCCCCOCC(=O)COP(=O)([O-])[O-]
131708350	The molecule is a medium chain fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 3-methylnonanoyl-CoA; major species at pH 7.3. It derives from a 3-methylnonanoate. It is a conjugate base of a 3-methylnonanoyl-CoA.	CCCCCCC(C)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O
124202052	The molecule is conjugate base of N(omega)-(ADP-D-ribosyl)-L-arginine. It is a conjugate base of a N(omega)-(ADP-D-ribosyl)-L-arginine.	C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OC[C@@H]4[C@H]([C@H]([C@H](O4)NC(=[NH+]CCC[C@@H](C(=O)[O-])[NH3+])N)O)O)O)O)N
74982266	The molecule is a dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxy groups of 2-sulfosuccinic acid. It is a dicarboxylic acid dianion and a sulfonate. It derives from a succinate(2-). It is a conjugate base of a 2-sulfosuccinic acid.	C(CS(=O)[O-])C(=O)[O-]
262800	The molecule is a cyclic monoterpene ketone that is cyclohexanone carrying methyl and hydroxy substituents at positions 4 and 6 respectively as well as a prop-2-en-1-yl substituent at position 2. It has a role as a fragrance and a metabolite. It is a cyclic monoterpene ketone and an enol.	CC(=C)C1CCC(C(=O)C1)(C)O
5702161	The molecule is a hydrobromide obtained by combining equimolar amounts of (R)-fenamine and hydrogen bromide. It has a role as an anti-asthmatic drug and a bronchodilator agent. It contains a (R)-fenamine(1+).	CC(CC1=CC=C(C=C1)O)NCC(C2=CC(=CC(=C2)O)O)O.Br
12304196	The molecule is a eudesmane sesquiterpenoid in which the eudesmane skeleton carries a hydroxy substituent at C-11 and has a double bond between C-3 and C-4. It has a role as a volatile oil component.	CC1=CCC[C@]2([C@H]1C[C@H](CC2)C(C)(C)O)C
3478	The molecule is an N-sulfonylurea that is urea in which a hydrogen attached to one of the nitrogens is substituted by a 5-methylpyrazin-2-yl group, while a hydrogen attached to the other nitrogen is substituted by a 4-phenylbutylsulfonyl group. It has a role as a hypoglycemic agent and an insulin secretagogue. It is a member of pyrazines and a N-sulfonylurea.	CC1=CN=C(C=N1)C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)NC3CCCCC3
134692103	The molecule is a tetracyclic triterpenoid that is (24Z)-24-ethylidenelanost-8-ene substituted by a hydroxy group at the 3beta position and a methoxy group at position 25. Isolated from the fermentation of Taiwanofungus camphoratus, it exhibits antifungal activity. It has a role as a metabolite and an antifungal agent. It is a tetracyclic triterpenoid, a 14alpha-methyl steroid, a 3beta-sterol and an ether. It derives from a lanosterol.	C[C@H](C/C=C/C(C)(C)OC)C1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C
132282052	The molecule is a pyrrolizine alkaloid that is 13,19-didehydrosenecionane carrying a chloro substituent at position 12, two hydroxy substituents at positions 11 and 16 and an oxo group at position 18. It has a role as a Jacobaea metabolite. It is a macrocyclic lactone, an olefinic compound, a pyrrolizine alkaloid, a tertiary alcohol, a tertiary amino compound and an organochlorine compound. It derives from a seneciphylline.	C[C@H]([C@]1(CC(=C)[C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O)O)Cl
31703	The molecule is a natural product found in Streptomyces aurantiogriseus. It has a role as an antineoplastic agent, an antimicrobial agent and an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor. It is an anthracycline, a primary alpha-hydroxy ketone, a tertiary alpha-hydroxy ketone, an aminoglycoside, a deoxy hexoside and an anthracycline antibiotic. It is a conjugate base of a doxorubicinium.	C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N)O
57485956	The molecule is dianion of sucrose 6(G)-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is a conjugate base of a sucrose 6(G)-phosphate.	C([C@@H]1[C@H]([C@@H]([C@](O1)(CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O)O)O)O)O
9832481	The molecule is the meta-isomer of Alexa Fluor 488. It has a role as a fluorochrome. It is a xanthene dye and an amino sulfonic acid. It is a conjugate acid of an alexa fluor 488 meta-anion.	C1=CC(=C(C=C1C(=O)O)C(=O)O)C2=C3C=CC(=N)C(=C3OC4=C2C=CC(=C4S(=O)(=O)O)N)S(=O)(=O)O
9543038	The molecule is a 2-oxo monocarboxylic acid anion. It derives from a valerate. It is a conjugate base of a 4-hydroxy-2-oxopentanoic acid.	CC(CC(=O)C(=O)[O-])O
24856363	The molecule is a member of the class of biphenyls that is biphenyl in which one of the phenyl groups is substituted at positions 2 and 4 by a methyl and an N-(cyclopropyl)aminocarbohyl group, respectively, while the other phenyl group is substituted at positions 2 and 5 by a methyl and a cyclopropylcarbamoyl group, respectively. A synthetic, cell-permeable, lipid-soluble, metabolically stable and selective p38alpha MAP kinase inhibitor. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of biphenyls, a member of cyclopropanes, a monocarboxylic acid amide and a ring assembly.	CC1=C(C=C(C=C1)C(=O)NC2CC2)C3=CC=C(C=C3)C(=O)NCC4CC4
31264	The molecule is a dioxolane that is 1,3-dioxolane substituted by methyl groups at positions 2 and 4 respectively. It has a role as a metabolite. It derives from a hydride of a 1,3-dioxolane.	CC1OC(OC(O1)C)C
90657215	The molecule is an S-conjugate in which the mercapto hydrogen of L-cysteinylglycine has been replaced by an N-hydroxy-2-(indol-3-yl)ethanimidoyl group. It is a member of indoles, a N-hydroxyimidothioate and a S-conjugate. It is a tautomer of a S-[(E)-N-hydroxy-2-(indol-3-yl)ethanimidoyl]-L-cysteinylglycine zwitterion.	C1=CC=C2C(=C1)C(=CN2)C/C(=N\\O)/SC[C@@H](C(=O)NCC(=O)O)N
3081055	The molecule is a myo-inositol trisphosphate. It has a role as a mouse metabolite. It derives from a myo-inositol. It is a conjugate acid of a 3D-myo-inositol 1,4,5-trisphosphate(6-).	[C@H]1([C@@H]([C@@H]([C@H]([C@@H]([C@H]1OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O)O
121596218	The molecule is a peptide cation obtained by deprotonation of the carboxy group and protonation of the primary amino and guanidino groups of [des-Arg(9)]-bradykinin. It is the major species at pH 7.3. It is a conjugate acid of a [des-Arg(9)]-bradykinin.	C1C[C@H](N(C1)C(=O)[C@@H]2CCCN2C(=O)[C@H](CCC[NH+]=C(N)N)[NH3+])C(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CO)C(=O)N4CCC[C@H]4C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)[O-]
86583435	The molecule is a long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxytetradecanoic acid. It is a long-chain fatty acyl-CoA and a 3-hydroxy fatty acyl-CoA. It derives from a 3-hydroxytetradecanoic acid. It is a conjugate acid of a 3-hydroxytetradecanoyl-CoA(4-).	CCCCCCCCCCCC(CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O
122196	The molecule is an organoiodine compound that is liothyronine in which the phenolic hydrogen has been replaced by a sulfo group. It is an organoiodine compound, an amino acid, a monocarboxylic acid and an o-sulfate. It derives from a liothyronine.	C1=CC(=C(C=C1OC2=C(C=C(C=C2I)C[C@@H](C(=O)O)N)I)I)OS(=O)(=O)O
70680354	The molecule is an unsaturated fatty acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the carboxy group of (E)-isoheptadec-2-enoic acid. It is a long-chain fatty acyl-CoA, a methyl-branched fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It is a conjugate acid of an (E)-isoheptadec-2-enoyl-CoA(4-).	CC(C)CCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
2088	The molecule is an organic phosphonate that is 2-amino-2-(hydroxymethyl)hexane-1,6-bis(phosphonic acid). It has a role as a bone density conservation agent and an EC 2.5.1.1 (dimethylallyltranstransferase) inhibitor. It is a phosphonic acid and an organic phosphonate. It is a conjugate acid of an alendronate(1-).	C(CC(O)(P(=O)(O)O)P(=O)(O)O)CN
70678828	The molecule is a hydroxy monocarboxylic acid anion that is the conjugate base of Delta(9)-tetrahydrocannabinolic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a Delta(9)-tetrahydrocannabinolic acid.	CCCCCC1=CC2=C([C@@H]3C=C(CC[C@H]3C(O2)(C)C)C)C(=C1C(=O)O)[O-]
16058032	The molecule is an organic magnesium salt that is the magnesium salt of ethylenediaminetetraacetic acid (EDTA). It has a role as a chelator and an anticoagulant. It contains an EDTA(2-).	C(C[NH+](CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)[O-])CC(=O)[O-].[Mg+2]
16083180	The molecule is a member of the class of 7-hydroxyisoflavones that consists of 2,3,3',4'-tetrahydro-2'H,4H-3,8'-bichromen-4-one substituted by hydroxy groups at positions 5, 7 and 8, a prenyl group at position 3' and a 2-methylbut-3-en-2-yl group at position 9'. Isolated from Glycyrrhiza uralensis, it exhibits anti-inflammatory activity. It has a role as an anti-inflammatory agent, a plant metabolite and a bacterial metabolite. It is a member of 7-hydroxyisoflavones and a cyclic ketone.	CC(=CCC1=C(C=C(C2=C1OC(CC2=O)C3=C(C=C(C=C3)O)O)O)OCC=C(C)C)C
36400	The molecule is a tetrachlorobiphenyl that is biphenyl in which both of the phenyl rings are substituted at positons 2 and 4 by chlorines. It is a tetrachlorobiphenyl and a dichlorobenzene.	C1=C(C=C(C=C1Cl)Cl)C2=CC(=CC(=C2)Cl)Cl
54694262	The molecule is a monohydroxybenzoate resulting from the removal of a proton from the carboxy group of syringic acid. The major species at pH 7.3. It is a conjugate base of a syringic acid.	COC1=CC(=CC(=C1[O-])OC)C(=O)O
71581123	The molecule is a monounsaturated fatty acyl-CoA(4-) resulting from the deprotonation of the phosphate and diphosphate OH groups of (17Z)-hexacosenoyl-CoA. It is a long-chain fatty acyl-CoA(4-) and a monounsaturated fatty acyl-CoA(4-). It is a conjugate base of a (17Z)-hexacosenoyl-CoA.	CCCCCCCC/C=C\\CCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O
129626615	The molecule is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the 1- and 2-acyl groups are specified as hexadecanoyl and 7-oxoheptanoyl respectively. It has a role as a human metabolite. It is a 1,2-diacyl-sn-glycero-3-phosphocholine and an aldehyde. It derives from a hexadecanoic acid and a 7-oxoheptanoic acid.	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC=O
118770	The molecule is a phthalic acid monoester resulting from the condensation of one of the carboxy groups of phthalic acid with isopropanol. It is a phthalic acid monoester and an isopropyl ester.	CC(C)OC(=O)C1=CC=CC=C1C(=O)O
12315492	The molecule is a sesquiterpene that is cyclohexa-1,3-diene in which a hydrogen at position 5 is substituted by a (2S,6S)-2-methyl-6-prenyl group. It has a role as a plant metabolite. It is a sesquiterpene and a cyclohexadiene. It is an enantiomer of a (-)-ergostemene.	C[C@@H](CCC=C(C)C)[C@H]1CCC(=C)C=C1
6971305	The molecule is an amino acid zwitterion resulting from the transfer of a proton from the carboxy group to the amino group of (2R)-glufosinate-P. It is a conjugate acid of a (2R)-glufosinate-P zwitterion(1-). It is a tautomer of a glufosinate-P.	CP(=O)(CC[C@@H](C(=O)[O-])[NH3+])O
45266519	The molecule is the conjugate base of 3-(5-benzyloxyindol-3-yl)pyruvic acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a pyruvate. It is a conjugate base of a 3-(5-benzyloxyindol-3-yl)pyruvic acid.	C1=CC=C(C=C1)COC2=CC3=C(C=C2)NC=C3CC(=O)C(=O)[O-]
11637	The molecule is an organic chloride salt of methylamine. It is an organic chloride salt and a quaternary ammonium salt. It contains a methylaminium.	C[NH3+].[Cl-]
73562	The molecule is the (3S)-threo-diastereomer of 3-phenylserine. It is a tautomer of a L-threo-3-phenylserine zwitterion. It is an enantiomer of a D-threo-3-phenylserine.	C1=CC=C(C=C1)[C@@H]([C@@H](C(=O)O)N)O
16019969	The molecule is a nitrile sulfide, a hydracid and a one-carbon compound. It is a conjugate acid of a thiofulminate. It is a tautomer of an isothiofulminic acid.	[C-]#[N+]S
70678558	The molecule is a tricyclic sesquiterpene that is 1,2,3,3a,4,5,8,8a-octahydroazulene carrying two methyl substituents at positions 6 and 8a as well as an isopropyl substituent at position 3. The relative stereochemistry has been assigned tentatively. It has a role as a plant metabolite. It is a sesquiterpene and a carbotricyclic compound.	CC1=CC[C@H]2[C@H]3C1[C@]2(CC[C@H]3C(C)C)C
91861779	The molecule is an amino tetrasaccharide consisting of beta-D-galactose at the reducing end having a beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)-N-acetyl-D-galactosaminyl moiety attached at the 3-position. It is an amino tetrasaccharide and a glucosamine oligosaccharide.	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@H]3[C@H]([C@H](OC([C@@H]3O)O)CO)O)NC(=O)C)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)CO)O)O
7657	The molecule is a benzyl ether that is the methylene bridge from phenol to benzyl alcohol. It has a role as an allergen and a sensitiser. It is a benzyl ether and a member of benzenes. It derives from a phenol.	C1=CC=C(C=C1)COCC2=CC=CC=C2
49832001	The molecule is a diarylheptanoid that is (6E)-6-heptene substituted by an acetoxy group at position 3, a 3,4-dihydroxyphenyl group at position 1 and a 4-hydroxyphenyl group at position 7 (the 3R-stereoisomer). It has been isolated from the rhizomes of Curcuma kwangsiensis. It has a role as a plant metabolite. It is a diarylheptanoid, a member of catechols and an acetate ester.	CC(=O)O[C@H](CCCCC1=CC=C(C=C1)O)CCC2=CC(=C(C=C2)O)O
439934	The molecule is a derivative of scyllo-inositol having a phosphate group at the 1-position and unsubstituted amino groups at the 3-position. It derives from a scyllo-inositol.	[C@H]1([C@H](C([C@H]([C@@H](C1O)N)O)OP(=O)(O)O)O)N
71581040	The molecule is a wyosine phosphate that is 7-(2-hydroxy-3-amino-3-carboxypropyl)wyosine carrying a single monophosphate substituent at position 5'. It is a wyosine phosphate, a primary alcohol, a secondary alcohol, a glycoside, an amino acid and a monocarboxylic acid. It is a tautomer of a 7-(2-hydroxy-3-amino-3-carboxypropyl)wyosine 5'-monophosphate zwitterion.	CC1=C(N2C(=O)C3=C(N(C2=N1)C)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)O)CC([C@@H](C(=O)O)N)O
452967	The molecule is a ent-kaurane diterpenoid that is ent-kaurane substituted by a hydroxy group at position 17 and a methylidene group at position 16. It is isolated from Helianthus sp. and Annona squamosa and exhibits anti-HIV and antineoplastic activities. It has a role as a metabolite, an antineoplastic agent and an anti-HIV agent. It is an ent-kaurane diterpenoid, a hydroxy monocarboxylic acid, a primary alcohol, a tertiary alcohol, a bridged compound and an olefinic compound. It is a conjugate acid of a steviol(1-).	C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O)(C)C(=O)O
90657747	The molecule is a 3-oxo-5alpha-steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxochol-4-en-24-oic acid. It is a 3-oxo-5alpha-steroidal acyl-CoA and a cholestanoyl-CoA. It derives from a 3-oxochol-4-en-24-oic acid. It is a conjugate acid of a 3-oxochol-4-en-24-oyl-CoA(4-).	C[C@H](CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5CCC7=CC(=O)CC[C@]67C)C
49859721	The molecule is a beta-D-glucoside resulting from the formal condensation of the carboxy group of 3,4-dihydroxybenzoic acid (also known as 3,4-dihydroxyphenylacetic acid) with beta-D-glucose. It has a role as a metabolite. It is a beta-D-glucoside, a monosaccharide derivative, a member of phenols and a monocarboxylic acid. It derives from a 3,4-dihydroxybenzoic acid.	C1=CC(=C(C=C1O)C(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
5289353	The molecule is an oligosaccharide sulfate that is 2-acetamido-beta-D-glucopyanose in which the hydroxy groups at positions 3 and 4 have been glycosylated by alpha-L-fucopyransyl and 3-O-sulfo-beta-D-galactopyranosyl groups, respectively. It is an amino trisaccharide and an oligosaccharide sulfate.	C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)OS(=O)(=O)O)O)CO)O)NC(=O)C)O)O)O
25111664	The molecule is an aromatic amine and a monohydroxybenzoic acid. It has a role as a metabolite. It derives from a salicylic acid.	C[C@]12C[C@]34C[C@H]1C[C@@H]([C@H]3[C@](C(=O)C=C4)(C)CCC(=O)NC5=C(C=CC=C5O)O)O2
6918248	The molecule is a member of the class of benzimidazoles that is 1H-benzimidazol-2-one substituted at position 1 by a 2-(piperazin-1-yl)ethyl group and at position 5 by a 3-(trifluoromethyl)phenyl group. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor and an antineoplastic agent. It is a member of benzimidazoles, a member of piperazines, a member of (trifluoromethyl)benzenes and an aromatic ketone.	C1CN(CCN1CCN2C3=CC=CC=C3NC2=O)C4=CC=CC(=C4)C(F)(F)F
86369	The molecule is a member of the class of triazoles that is 2,4-dihydro-3H-1,2,4-triazol-3-one which is substituted at positions 2, 4, and 5 by (dichloromethyl)sulfamoyl, 5-difluoromethyl, and methyl groups, respectively. A protoporphyrinogen oxidase inhibitor, it is used as a herbicide for the control of broad-leaved weeds in crops such as wheat and oats. It has a role as a herbicide, an agrochemical, an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor and a carotenoid biosynthesis inhibitor. It is a member of triazoles, a sulfonamide, a dichlorobenzene, a member of monofluorobenzenes and a member of tetrazoles.	CC1=NN(C(=O)N1C(F)F)C2=C(C=C(C(=C2)NS(=O)(=O)C)Cl)Cl
2083	The molecule is a phenol having a hydroxymethyl group at C-2 and a 1-hydroxy-2-(3-methylbutyl)amino group at C-4; derivative of phenylethanolamine. It is a member of phenols, an ether, a secondary alcohol, a primary alcohol and a secondary amino compound. It derives from a phenylethanolamine.	CC(C)(C)NCC(C1=CC(=C(C=C1)O)CO)O
62921	The molecule is the monohydrate form of cephalexin. It is effective against both Gram-negative and Gram-positive organisms, and is used for treatment of infections of the skin, respiratory tract and urinary tract. It has a role as an antibacterial drug. It contains a cephalexin.	CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)SC1)C(=O)O.O
80307	The molecule is a 2-amino propan-1-ol that has S-configuration. It is a conjugate base of a (S)-2-ammoniopropan-1-ol. It is an enantiomer of a (R)-2-aminopropan-1-ol.	C[C@@H](CO)N
10530497	The molecule is a tricyclic triterpenoid of the isomalabaricane group. It has a role as an antineoplastic agent and a metabolite. It is a tricyclic triterpenoid, an acetate ester, an enone, a ether and an dioxo monocarboxylic acid. It is a conjugate acid of a globostellatate A(1-).	C/C(=C\\C=C\\C(C)(C)O)/C=C/C(=O)/C(=C/1\\C(=O)C[C@@H]2[C@@]1(CC[C@@H]3[C@@]2(CC[C@H]([C@]3(C)C(=O)O)OC(=O)C)C)C)/C
54730539	The molecule is an organic anion that is the conjugate base of dehydro-D-arabinono-1,4-lactone, obtained by deprotonation of the 4-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as a fungal metabolite. It is a conjugate base of a dehydro-D-arabinono-1,4-lactone.	C([C@@H]1C(=C(C(=O)O1)[O-])O)O
86289284	The molecule is a hydrate that is the monohydrate form of (R)-tosufloxacin tosylate. It contains a (R)-tosufloxacin tosylate. It is an enantiomer of a (S)-tosufloxacin tosylate hydrate.	CC1=CC=C(C=C1)S(=O)(=O)[O-].C1CN(C[C@@H]1[NH3+])C2=C(C=C3C(=O)C(=CN(C3=N2)C4=C(C=C(C=C4)F)F)C(=O)O)F.O
25201556	The molecule is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of 3-aminoalanine; major species at pH 7.3. It is a tautomer of a 3-aminoalanine.	C(C(C(=O)[O-])N)[NH3+]
121225507	The molecule is a sulfoglycolipid that is the 3-O-palmitoyl derivative of sulfolipid-1. It is a sulfoglycolipid and a polyacyl alpha,alpha-trehalose derivative. It derives from a sulfolipid-1 and an alpha,alpha-trehalose.	CCCCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OS(=O)(=O)O)CO)O)OC(=O)[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C(CCCCCCCCCCCCCCC)O
439741	The molecule is a purine ribonucleoside 5'-diphosphate that is ADP in which one of the diphosphate hydrogens has been replaced by a 3-carboxypropyl group. It has a role as a protein kinase inhibitor. It is a purine ribonucleoside 5'-diphosphate and a monocarboxylic acid. It derives from an ADP.	C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OCC(C(=O)O)O)O)O)N
1745	The molecule is an aralkylamino compound that is histamine in which one of the hydrogens of the amino group has been replaced by a hydroxy group. It has a role as a metabolite, a human urinary metabolite and a mouse metabolite. It is an aralkylamino compound, a member of imidazoles and an aromatic primary alcohol. It derives from a histamine.	C1=C(NC=N1)CO
639636	The molecule is a sesquiterpenoid that is decahydronaphthalene substituted by methyl groups at positions 1, 1, 4a and 6, a hydroxy group at position 5 and a (1E)-3-methylpent-1-en-1-yl group at position 8. Isolated from the marine sponge Melophlus sarasinorum and other species of genus Melophlus, it exhibits cytotoxicity against murine leukemia cell line. It has a role as a metabolite and an antineoplastic agent. It is a sesquiterpenoid, a carbobicyclic compound and a primary alcohol.	CC1=CC[C@@H]2[C@@]([C@H]1CC/C(=C/CO)/C)(CCCC2(C)C)C
11679714	The molecule is a homodetic cyclic peptide that is a hexapeptide derived from pneumocandin B0. It is an antimycotic agent against Candida albicans. It has a role as an antiinfective agent. It is an echinocandin and an antibiotic antifungal drug.	CCCCCCCCOC1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)N[C@H]3CC(CNC(=O)[C@@H]4[C@H]([C@H](CN4C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]5C[C@H](CN5C(=O)[C@@H](NC3=O)[C@@H](C)O)O)[C@@H](CC6=CC=C(C=C6)O)O)CO)C)O)NCCN
2783	The molecule is a member of the class of monochlorobenzenes that is chlorobenzene which is substituted by a 1-hydroxy-2-[(tert-butylamino)ethyl]benzene-1-yl group at position 2 and a chlorine at position 5. It has a role as a beta-adrenergic agonist, a sympathomimetic agent and a bronchodilator agent. It is a member of monochlorobenzenes, a member of phenols and a secondary amino compound. It is a conjugate base of a clenbuterol(1+).	CC(C)(C)NCC(C1=CC(=C(C(=C1)Cl)N)Cl)O
70678762	The molecule is a 14-membered macrolide antibiotic that is the hemi-aminal resulting from the formal condensation of the amino group of 4-amino-6-hydroxy-2-methylhexanoic acid with the carboxy group of the oxatetracycline ring. It is an antibiotic, a macrolide, a lactam, a secondary alcohol and a tertiary alpha-hydroxy ketone. It derives from an oxytetracycline.	C[C@H]1C=C[C@]2(CCCC[C@@]2([C@H]1C(=O)[C@H]3[C@H]4[C@@]5([C@@H](CCN5C3=O)C(=O)O4)O)C)C
122706306	The molecule is a steroidal acyl-CoA(4-) oxoanion obtained by deprotonation of the phosphate and diphosphate OH groups of 3-oxochol-24-oyl-CoA; major species at pH 7.3. It is a conjugate base of a 3-oxochol-24-oyl-CoA.	C[C@H](CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5[C@H](C[C@H]7[C@@]6(CCC(=O)C7)C)O)C
652	The molecule is a diamino acid. It derives from a nonanoic acid. It is a conjugate acid of a 7,8-diammoniononanoate.	CC(C(CCCCCC(=O)O)N)N
9548784	The molecule is an orthotellurate ion. It is a conjugate base of an orthotellurate(3-). It is a conjugate acid of an orthotellurate(5-).	O[Te]([O-])([O-])([O-])([O-])[O-]
49867229	The molecule is a adenosine 5'-phosphate that is adenosine 5'-monophosphate in which the hydroxy groups at positions 2' and 3' have been converted into the corresponding cyclic phosphate. It is an adenosine 5'-phosphate and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate.	C1[C@]2([C@H]([C@@H](O1)[C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)COP(=O)(O)O
5460870	The molecule is an optically active form of glutaminium having L-configuration. It is a glutaminium and a L-alpha-amino acid cation. It is an enantiomer of a D-glutaminium.	C(CC(=O)N)[C@@H](C(=O)O)[NH3+]
86289088	The molecule is an organophosphate oxoanion that is the tetraanion of SAICAR arising from deprotonation of carboxylic acid and phosphate functions. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an organophosphate oxoanion and an alpha-amino-acid anion. It is a conjugate base of a SAICAR.	C1=NC(=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O)N)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]
6998031	The molecule is a dipeptide composed of L-glutamic acid and L-threonine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-glutamic acid and a L-threonine.	C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)N)O
467296	The molecule is a gallate ester obtained by the formal condensation of gallic acid with 5-hydroxy group of (-)-epigallocatechin. It has a role as an antineoplastic agent, an antioxidant, a Hsp90 inhibitor, a neuroprotective agent and a plant metabolite. It is a catechin, a gallate ester and a polyphenol. It derives from a (-)-epigallocatechin.	COC1=CC(=CC(=C1O)O)C(=O)O[C@@H]2CC3=C(C=C(C=C3O[C@@H]2C4=CC(=C(C=C4)O)O)O)O
66093	The molecule is an aromatic ketone that consists of pentan-1-one bearing a phenyl substituent at position 1. It has a role as an animal metabolite, a human metabolite and a xenobiotic metabolite.	CCCCC(=O)C1=CC=CC=C1
321	The molecule is a coproporphyrinogen. It has a role as a mouse metabolite and a human metabolite. It is a conjugate acid of a coproporphyrinogen I(4-).	CC1=C2CC3=C(C(=C(N3)CC4=C(C(=C(N4)CC5=C(C(=C(N5)CC(=C1CCC(=O)O)N2)C)CCC(=O)O)C)CCC(=O)O)CCC(=O)O)C
66125	The molecule is a quaternary ammonium salt that is the monoiodide salt of N,N,N-trimethylethanamine. It is a quaternary ammonium salt and an organic iodide salt. It contains a N,N,N-trimethylethanamine.	CC[N+](C)(C)C.[I-]
38362126	The molecule is a norlignan that is (4aS)-4,4a-dihydro-2H-3,8a-bichromene substituted by hydroxy groups at positions 3, 6 and 8. Isolated from the roots of Ferula fukanensis, it inhibits production of nitric oxide (NO). It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a member of phenols, a secondary alcohol, a tertiary alcohol, a norlignan and an olefinic compound.	C1=CC(=CC=C1CC[C@H](CC/C=C/C2=CC=C(C=C2)O)O)O
13996693	The molecule is a triterpenoid saponin that is cycloastragenol glycosylated at positions 3 and 6 by 2-O-acetyl-beta-D-xylosyl and beta-D-glucosyl residues respectively. It has a role as a plant metabolite. It is a beta-D-glucoside, an acetate ester, a monosaccharide derivative, a triterpenoid saponin, a member of oxolanes and a pentacyclic triterpenoid. It derives from a cycloastragenol.	CC(=O)O[C@@H]1[C@H]([C@@H](CO[C@H]1O[C@H]2CC[C@]34C[C@]35CC[C@@]6([C@H]([C@H](C[C@]6([C@@H]5C[C@@H]([C@H]4C2(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)O)[C@]8(CC[C@H](O8)C(C)(C)O)C)C)O)O
339496	The molecule is a benziodoxazole compound having an oxo substituent at the 1-position and a carboxy substituent at the 3-position. It is a tautomer of an ortho-iodosylbenzoic acid.	C1=CC=C2C(=C1)C(=O)OI2(=O)O
91855786	The molecule is an oligosaccharide sulfate that is 2-acetamido-2-deoxy-4-O-sulfo-beta-D-glucopyranose in which the hydroxy group at position 3 has been converted into the corresponding alpha-L-threo-hex-4-enopyranosidurosyl derivative. It is an oligosaccharide sulfate, an amino disaccharide, a member of acetamides and a monocarboxylic acid. It derives from a N-acetyl-beta-D-glucosamine 6-sulfate and an alpha-L-Threo-(1->3)-beta-D-GlcpA-(1->4)-beta-D-GlcpNAc.	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O[C@H]2[C@@H]([C@H](C(=C(O2)C(=O)O)O)O)OS(=O)(=O)O)O
53477461	The molecule is a hydroperoxy fatty acid that is (5Z,8Z,11Z,14Z,16E)-icosapentaenoic in which the hydroperoxy group is located at the 18-position. It is a hydroperoxy fatty acid, a long-chain fatty acid and a polyunsaturated fatty acid. It derives from an all-cis-5,8,11,14,16-icosapentaenoic acid.	CC[C@H](/C=C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O)OO
72193751	The molecule is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,6Z,9Z,12Z,15Z,18Z)-tetracosahexaenoyl-CoA; major species at pH 7.3. It is a polyunsaturated fatty acyl-CoA(4-) and a very long-chain acyl-CoA(4-). It is a conjugate base of a (2E,6Z,9Z,12Z,15Z,18Z)-tetracosahexaenoyl-CoA.	CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O
9905162	The molecule is a polyketide that is a biosynthetic precursor to monacolin J, obtained by hydrolysis of the pyranone ring of dihydromonacolin J. It has a role as a fungal metabolite. It is a polyketide, a gamma-lactone and a member of hexahydronaphthalenes. It derives from a dihydromonacolin J. It is a conjugate acid of a dihydromonacolin J carboxylate.	C[C@@H]1C[C@@H]([C@@H]2[C@H]([C@H](C=CC2=C1)C)CC[C@@H]3C[C@H](CC(=O)O3)O)O
11638	The molecule is a one-carbon compound that is methane in which one of the hydrogens is replaced by a fluorine. It has a role as a refrigerant and a xenobiotic. It is a one-carbon compound and a fluorocarbon.	CF
38779	The molecule is an organic thiophosphate, an organothiophosphate insecticide, an organochlorine insecticide, a member of monochlorobenzenes and an organobromine compound. It has a role as an agrochemical and an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It derives from a 2-bromo-4-chlorophenol.	CCCSP(=O)(OCC)OC1=C(C=C(C=C1)Br)Cl
71728428	The molecule is a polypeptide comprising ten D-glutamic acid residues linked by peptidic bonds between the amino and gamma-carboxy groups. It derives from a D-glutamic acid.	C(CC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)[C@H](C(=O)O)N
137333890	The molecule is a pyrazolopyridazine that is pyrazolo[1,5-b]pyridazine which is substituted by a 2-(4-methoxyphenyl)aminopyrimidin-4-yl group at position 3 and by an ethoxy group at position 6. It is a pyrazolopyridazine, an aminopyrimidine, a substituted aniline and a monomethoxybenzene.	CCOC1=NN2C(=C(C=N2)C3=NC(=NC=C3)NC4=CC(=CC=C4)OC)C=C1
23391637	The molecule is a poly(ethylene glycol) macromolecule with a hydroxymethyl substituent at each terminus. It is a poly(ethylene glycol) macromolecule and a hydroxypolyether.	C(COCC(COCCO)(COCCO)COCCO)O
6420179	The molecule is a xylitol phosphate having a single monophosphate group placed at position 5. It is a xylitol phosphate and a monosaccharide 5-phosphate. It is a conjugate acid of a xylitol 5-phosphate(2-).	C([C@@H]([C@H]([C@@H](COP(=O)(O)O)O)O)O)O
3672	The molecule is a monocarboxylic acid that is propionic acid in which one of the hydrogens at position 2 is substituted by a 4-isobutylphenyl group. A non-steroidal anti-inflammatory drug, ibuprofen is used to relieve the pain and inflammatory responses associated with osteoarthritis, rheumatoid arthritis, and gout. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor, an antipyretic, a xenobiotic, an environmental contaminant, a drug allergen and a gout suppressant. It is a monocarboxylic acid and a member of ibuprofenes. It derives from a propionic acid. It is a conjugate acid of an ibuprofen(1-).	CC(C)CC1=CC=C(C=C1)C(C)C(=O)O
91826539	The molecule is a linear 27-membered polypeptide comprising the sequence Lys-Gly-Lys-Gly-Lys-Gly-Lys-Gly-Lys-Gly-Glu-Asn-Pro-Val-Val-His-Phe-Phe-Tyr-Asn-Ile-Val-Thr-Pro-Arg-Thr-Pro. Corresponds to the sequence of the myelin basic protein 83-99 (MBP83-99) immunodominant epitope with an (L-lysylglycyl)5 [(KG5)] linker attached to the glutamine(83) (E(83)) residue.	CCC(C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C(C)O)C(=O)N2CCC[C@H]2C(=O)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CC5=CC=CC=C5)NC(=O)[C@H](CC6=CNC=N6)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]7CCCN7C(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)N
101987000	The molecule is a triterpenoid saponin that is composed of soyasapogenol B having an alpha-L-rhamnopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->2)-beta-D-glucopyranosiduronic acid moiety attached at the 3-position via a glycosidic linkage. It is a triterpenoid saponin, a pentacyclic triterpenoid, a trisaccharide derivative and a carbohydrate acid derivative. It derives from a soyasapogenol B.	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H]([C@@]4(C)CO)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7CC([C@H]([C@H]8O)O)(C)C)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O
86583406	The molecule is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) in which the phosphatidyl acyl groups at postions 1 and 2 are specified as heptadecanoyl and stearoyl respectively. It is a conjugate base of a 1-heptadecanoyl-2-stearoyl-sn-glycero-3-phosphate.	CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COP(=O)([O-])[O-]
20603332	The molecule is a tricarboxylic acid trianion obtained by deprotonation of the three carboxy groups of HP-DO3A. It is a conjugate base of a HP-DO3A.	CC(CN1CCN(CCN(CCN(CC1)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])O
70789028	The molecule is an inositol phosphodihydroceramide(1-) in which the N-acyl group is specified as hexadecanoyl; major species at pH 7.3. It derives from a N-hexadecanoylsphinganine.	CCCCCCCCCCCCCCC[C@H]([C@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)NC(=O)CCCCCCCCCCCCCCC)O
5460212	The molecule is a 1-(phosphoribosyl)imidazolecarboxamide. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a 1-(5-phospho-beta-D-ribosyl)-5-[(5-phospho-beta-D-ribosylamino)methylideneamino]imidazole-4-carboxamide(4-).	C1=NC(=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)N/C=N\\[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)C(=O)N
5321164	The molecule is a beta-D-glucoside that is the 4'-O-beta-D-glucopyranosyl derivative of 3,4,4',5,7-pentahydroxyisoflavanone. Isolated from the roots of Psorothamnus polydenius, it exhibits antiparasitic activity. It has a role as a metabolite, an antileishmanial agent and a trypanocidal drug. It is a beta-D-glucoside, a hydroxyisoflavanone and a member of 4'-hydroxyisoflavones.	C1=CC(=C(C=C1/C=C\\2/C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O
11027987	The molecule is a linear amino trisaccharide consisting of alpha-D-galactose, N-acetyl-beta-D-glucosamine and D-glucose residues linked sequentially (1->6) and (1->4). It is an amino trisaccharide, a glucosamine oligosaccharide and a galactosamine oligosaccharide.	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)O)O)O)CO)O)O
134160281	The molecule is a linear trisaccharide derivative consisting of N-acetyl-beta-D-glucosaminyl, N-acetyl-alpha-L-fucosaminyl and alpha-D-galactosyl residues linked sequentially (1->3) and (1->4), and at the reducing end linked glycosidically to a 5-aminopentyl group. It is a glycoside and a trisaccharide derivative.	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@H](O[C@H]([C@@H]([C@H]2O)NC(=O)C)OCCCCCN)CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O)O
139600860	The molecule is a glycophytoceramide having a 4-O-[3-(4-fluorophenyl)propyl]-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. It derives from an alpha-D-galactose.	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCC2=CC=C(C=C2)F)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O
21636178	The molecule is a sesquiterpenoid isolated from the marine sponge Acanthodendrilla sp. It exhibits cytotoxicity against murine leukemia cells. It has a role as a metabolite and an antineoplastic agent. It is a sesquiterpenoid, an acetate ester, a tertiary alcohol, a gamma-lactone and an organic heterotricyclic compound.	C[C@@H]1C[C@H]([C@@H]2[C@@]([C@]1(CCC3=CC(=O)OC3)O)(CCCC2(C)C)C)OC(=O)C
20843327	The molecule is an octadecanoid anion that is the conjugate base of (9Z,11Z,13S,15Z)-12,13-epoxyoctadecatrienoic acid arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is an octadecanoid anion and a long-chain fatty acid anion. It is a conjugate base of a (9Z,11Z,13S,15Z)-12,13-epoxyoctadecatrienoic acid.	CC/C=C\\C[C@H]1/C(=C/C=C\\CCCCCCCC(=O)[O-])/O1
16898	The molecule is a straight-chain saturated fatty acid that is tricosanoic acid in which one of the methyl groups has been replaced by hydrogen. It has a role as a plant metabolite. It is a straight-chain saturated fatty acid and a long-chain fatty acid. It is a conjugate acid of a henicosanoate.	CCCCCCCCCCCCCCCCCCCCC(=O)O
132282120	The molecule is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#10, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#10.	C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCC(=O)[O-])O)O
53477645	The molecule is a polyamide consisting of hexane-1,6-diol in which both hydroxy groups have been converted to the corresponding 3-[(2S)-2-amino-3-methylbutanoyl]-L-seryl-L-threonyl-D-alpha-aminoacetyl derivatives. It is a polyamide, a dipeptide, a tripeptide and a secondary carboxamide.	CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC2=CC=CC=C2)CC3=CC=C(C=C3)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)COCCOCCNC(=O)[C@H](CS)N)CCSC
90659878	The molecule is a 2-acyl-sn-glycero-3-phospho-L-serine(1-) that is the conjugate base of 2-arachidonoyl-sn-glycero-3-phospho-L-serine, in which the carboxy and phosphate groups are anionic and the amino group is cationic; major species at pH 7.3. It is a conjugate base of a 2-arachidonoyl-sn-glycero-3-phospho-L-serine.	CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)OC[C@H](COP(=O)([O-])OC[C@@H](C(=O)[O-])[NH3+])O
442260	The molecule is a monosaccharide derivative that is 4'-O-methylrobinetinidol attached to a beta-D-glucopyranosyl residue at position 4'. Isolated from Acacia mearnsii, it exhibits inhibitory activity against alpha-amylase. It has a role as a metabolite and an EC 3.2.1.1 (alpha-amylase) inhibitor. It is a beta-D-glucoside, a monosaccharide derivative, a methoxyflavan, a flavan glycoside and a catechin. It derives from a robinetinidol.	COC1=C(C=C(C=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)[C@@H]3CCC4=C(O3)C=C(C=C4)O)O
102067377	The molecule is a dipeptide obtained by formal condensation of the carboxy group of L-lysine with the amino group of D-glutamic acid. It is a constituent of bacterial peptidoglycan type A4alpha. It derives from a D-glutamic acid and a L-lysine.	C(CCN)C[C@@H](C(=O)N[C@H](CCC(=O)O)C(=O)O)N
102164179	The molecule is an oxo fatty acid that is (6E,8Z,11Z,14Z,17Z)-icosapentaenoic acid in which the oxo group is located at position 5. An intermediate of specialised proresolving mediators. It has a role as a human xenobiotic metabolite. It is an oxo fatty acid, an enone, a long-chain fatty acid and a polyunsaturated fatty acid. It derives from a (6E,8Z,11Z,14Z,17Z)-icosapentaenoic acid. It is a conjugate acid of a (6E,8Z,11Z,14Z,17Z)-5-oxoicosapentaenoate.	CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C=C\\C(=O)CCCC(=O)O
69248	The molecule is a 4-hydroxyproline that has L-configuration. It has a role as a human metabolite. It is a 4-hydroxyproline and a L-proline derivative. It is a conjugate acid of a 4-hydroxy-L-prolinate. It is a tautomer of a 4-hydroxy-L-proline zwitterion.	C1[C@H](NCC1O)C(=O)O
445282	The molecule is a methionine sulfone in which the amino group has S-stereochemistry. It is a methionine sulfone, a L-methionine derivative and a non-proteinogenic L-alpha-amino acid. It is a tautomer of a L-methionine sulfone zwitterion.	CS(=O)(=O)CC[C@@H](C(=O)O)N
7583	The molecule is an aromatic ether in which the oxygen atom is linked to two phenyl groups. It has a role as a non-polar solvent. It is a volatile organic compound and an aromatic ether.	C1=CC=C(C=C1)OC2=CC=CC=C2
102030	The molecule is a 3beta-hydroxy steroid that is 17beta-hydroxyandrost-5-en-3beta-ol carrying an additional oxo substituent at position 17. It has a role as an antineoplastic agent. It is a 3beta-hydroxy steroid, a 17beta-hydroxy steroid and a 17-oxo steroid. It derives from a hydride of an androstane.	C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3C[C@H](C4=O)O)C)O
5312868	The molecule is a 2-hydroxy fatty acid that is the (R)-2-hydroxy derivative of tetracosanoic acid. It is a 2-hydroxy fatty acid and a very long-chain fatty acid. It derives from a tetracosanoic acid. It is a conjugate acid of a (R)-2-hydroxytetracosanoate.	CCCCCCCCCCCCCCCCCCCCCC[C@H](C(=O)O)O
7418	The molecule is a methylbenzoic acid in which the methyl substituent is located at position 3. It has a role as a human xenobiotic metabolite. It is a conjugate acid of a m-toluate.	CC1=CC(=CC=C1)C(=O)O
6885	The molecule is a chromanone that is the 2,3-dihydro derivative of coumarin. It has a role as a plant metabolite. It derives from a coumarin.	C1C2=CC=CC=C2C(=O)O1
53239741	The molecule is a fifteen-membered glycopeptide comprising glycyl, homoleucyl, alanyl, glycyl, cyclopropylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence.	C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CC[C@H](CN)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)NC(=O)[C@H](CC3CCCCC3)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC4CC4)NC(=O)CN)O
83887	The molecule is the D-enantiomer of aspartic acid. It has a role as an Escherichia coli metabolite, a mouse metabolite and a neurotransmitter. It is a D-alpha-amino acid and an aspartic acid. It is a conjugate acid of a D-aspartate(1-). It is an enantiomer of a L-aspartic acid.	C([C@H](C(=O)O)N)C(=O)O
443629	The molecule is an amino cyclitol that is (1R,6S)-4-amino-6-hydroxycyclohexane-1,2-diol in which one of the hydrogens of the amino group is replaced by a (1S,2S,3R,4R,5S,6S)-2,3,4,6-tetrahydroxy-5-(hydroxymethyl)cyclohex-4-en-1-yl group. It has antibiotic properties and is used (particularly as its 2'-oxoethyl glycoside) as a commercial fungicide for the control of powdery mildew, scab and other diseases on a wide range of crops. It has a role as an antifungal agrochemical, an antibacterial agent, a fungicide, an EC 2.4.1.28 (alpha,alpha-trehalase) inhibitor, an EC 2.4.1.64 (alpha,alpha-trehalose phosphorylase) inhibitor and an EC 2.4.1.231 [alpha,alpha-trehalose phosphorylase (configuration-retaining)] inhibitor. It is an amino cyclitol, a glycoside, a cyclitol antibiotic and a polyol. It derives from a validamine. It is a conjugate base of a validamycin A(1+).	C1[C@@H]([C@H]([C@@H]([C@H]([C@H]1N[C@H]2C=C([C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO
91825578	The molecule is an N-acylsphingosine 1-phosphate(2-) in which the N-acyl group is specified as octanoyl; major species at pH 7.3. It is a conjugate base of a N-octanoylsphingosine 1-phosphate.	CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)([O-])[O-])NC(=O)CCCCCCC)O
9841162	The molecule is a diterpenoid that is 1,2,3,4-tetrahydronaphthalene substituted by a hydroxymethyl group at position 7, a 2,3-dihydroxybenzyl group at position 2, a methoxy group at position 3 and a 4-hydroxyphenyl group at position 6. Isolated from the whole plants of Lepisorus contortus, it exhibits inhibitory activity against aromatase. It has a role as a metabolite and an EC 1.14.14.14 (aromatase) inhibitor. It is a diterpenoid, a member of catechols, an aromatic ether and a primary alcohol.	COC1=C(C=C2[C@@H]([C@H]([C@@H](CC2=C1)CO)CO)C3=CC(=C(C=C3)O)O)O
71627238	The molecule is a pentasaccharide consisting of an alpha-D-glucosyl residue which carries at O-2 an alpha-L-rhamnosyl-(1->3)-[alpha-L-rhamnosyl-(1->3)-beta-D-glucosyl-(1->4)]-alpha-D-glucosyl branched tetrasaccharide unit. It is a pentasaccharide and a glycoside.	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O)O)O[C@@H]5[C@H]([C@@H]([C@H](O[C@@H]5O)CO)O)O)CO)CO)O)O)O)O
25246274	The molecule is conjugate base of N-formimidoyl-L-glutamic acid having anionic carboxy groups and a protonated amino group. It is a conjugate base of a N-formimidoyl-L-glutamic acid. It is a conjugate acid of a N-formimidoyl-L-glutamate(2-).	C(CC(=O)[O-])[C@@H](C(=O)[O-])[NH+]=CN
91825749	The molecule is a cholestanoid that is cholestanol substituted by a hydroxy group at position 26. It is a 3beta-hydroxy steroid, a 26-hydroxy steroid, a cholestanoid and a 3beta-hydroxy-Delta(5)-steroid. It derives from a (5alpha)-cholestan-3beta-ol.	C[C@H](CC[C@@H]([C@@H](C)CO)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C
86341926	The molecule is a homodetic cyclic peptide isolated from the culture medium of the cyanobacterium Tolypothrix byssoidea. It has a role as an antifungal agent and a bacterial metabolite.	CC[C@H](C)[C@H]1C(=O)O[C@H]([C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)C[C@H]2CN=C(N2)N)C)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]([C@@H](C)CC)NC(=O)[C@@H](CCC(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CC3=CC=CC=C3)NC)C
71581163	The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (15Z,18Z,21Z,24Z,27Z)-triacontapentaenoic acid. It is an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It derives from a (15Z,18Z,21Z,24Z,27Z)-triacontapentaenoic acid. It is a conjugate acid of a (15Z,18Z,21Z,24Z,27Z)-triacontapentaenoyl-CoA(4-).	CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
24459	The molecule is a lead coordination entity consisting of lead(II) bound to two chlorine atoms. It has a role as a catalyst.	Cl[Pb]Cl
91772	The molecule is an N-sulfonylurea that is urea in which one of the nitrogens has been substituted by a 4-methoxy-6-methyl-1,3,5-triazin-2-yl group, while the other has been substituted by a (2-carboxyphenyl)sulfonyl group. It has a role as a herbicide. It is a N-sulfonylurea, a member of benzoic acids, an aromatic ether and a diamino-1,3,5-triazine.	CC1=NC(=NC(=N1)OC)N(C)C(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)O
71768063	The molecule is a cytochalasan alkaloid found in Chaetomium globosum. It has a role as a Chaetomium metabolite. It is a cytochalasan alkaloid, a member of indoles and a macrocycle.	C[C@H]1C/C=C/[C@H]2[C@@H](C(=C([C@@H]3[C@@]2(C(=O)C[C@H]4[C@H]1C(=C(C4=O)O)C)C(=O)N[C@H]3CC5=CNC6=CC=CC=C65)C)C)O
23615388	The molecule is the (S)-enantiomer of 3-(imidazol-5-yl)lactate. It is a conjugate base of a (S)-3-(imidazol-5-yl)lactic acid. It is an enantiomer of a (R)-3-(imidazol-5-yl)lactate.	C1=C(NC=N1)C[C@@H](C(=O)[O-])O
766745	The molecule is an alkyl cinnamate obtained by the formal condensation of the carboxy group of 3,4-dimethoxycinnamic acid with methanol. It is an alkyl cinnamate and a dimethoxybenzene.	COC1=C(C=C(C=C1)/C=C/C(=O)OC)OC
72715810	The molecule is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) that is the conjugate base of 1-palmitoyl-2-lauroyl-sn-glycero-3-phospho-(1'-sn-glycerol), obtained by deprotonation of the phosphate OH group; major species at pH 7.3. It is a conjugate base of a 1-palmitoyl-2-lauroyl-sn-glycero-3-phospho-(1'-sn-glycerol).	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@H](CO)O)OC(=O)CCCCCCCCCCC
890	The molecule is a myo-inositol pentakisphosphate comprising five phosphate groups placed at positions 1, 2, 3, 4 and 5. It has a role as a mouse metabolite. It derives from a myo-inositol. It is a conjugate acid of a 5-diphospho-1D-myo-inositol pentakisphosphate(10-).	C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O
86289706	The molecule is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,19R)-19-hydroxyicos-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (2E,19R)-19-hydroxyicos-2-enoic acid. It is a conjugate acid of an ascr#35(1-).	C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCCCCCCC/C=C/C(=O)O)O)O
54676254	The molecule is a hydroxycoumarin that is 4-hydroxycoumarin substituted by a hydroxy group at position 7 and a 4,8-dimethyl-3(E),7-nonadien-6-onyl moiety at position 2. Isolated from the roots of Ferula fukanensis and Ferula ferulioides, it exhibits inhibitory effect on the production of nitric oxide (NO). It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a hydroxycoumarin, a member of phenols, a sesquiterpenoid and a ketone.	CC(C1=C(C2=C(C=C(C=C2)O)OC1=O)O)/C(=C/C/C=C(\\C)/CC(=O)C=C(C)C)/C
25245616	The molecule is dianion of 4-methyl-5-(2-phosphonooxyethyl)thiazole arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 4-methyl-5-(2-phosphonooxyethyl)thiazole.	CC1=C(SC=N1)CCOP(=O)([O-])[O-]
42433476	The molecule is a glycosyloxyflavone that is isorhamnetin substituted at position 3 by a beta-L-galactosyl residue. It has a role as a metabolite. It is a beta-L-galactoside, a glycosyloxyflavone, a monosaccharide derivative, a monomethoxyflavone and a trihydroxyflavone. It derives from a beta-L-galactose and an isorhamnetin.	COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@@H]4[C@H]([C@@H]([C@@H]([C@@H](O4)CO)O)O)O)O
129320393	The molecule is a hydroxy fatty amine that is (2E,6E,8E,10E)-dodeca-2,6,8,10-tetraen-1-amine in which the pro-S hydrogen at position 5 has been replaced by a hydroxy group. It is a primary allylic alcohol, a secondary allylic alcohol, a hydroxy fatty amine and a polyunsaturated fatty amine.	C/C=C/C=C/C=C/[C@H](C/C=C/CN)O
51351675	The molecule is an N-acetylated alpha-(2->8)-linked homosialopolysaccharide consisting of seven alpha-D-N-acetylneuraminyl residues joined by (2->8) linkages (i.e. [7)-alpha-Neu5Ac-(2->]n where n = 7). It is an [8)-alpha-Neu5Ac-(2->]n and an amino heptasaccharide.	CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O[C@@]2(C[C@@H]([C@H]([C@@H](O2)[C@@H]([C@@H](CO)O[C@@]3(C[C@@H]([C@H]([C@@H](O3)[C@@H]([C@@H](CO)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O[C@@]6(C[C@@H]([C@H]([C@@H](O6)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)C(=O)O)O)(C(=O)O)O)O
10877230	The molecule is the 1,4-dicarboxy derivative of buta-1,3-diene. It has a role as a metabolite. It is a dicarboxylic acid and an olefinic compound. It derives from a buta-1,3-diene.	C(CC(=O)O)/C=C/C(=O)O
46878552	The molecule is the dichloride salt of (1S,2R,1'S,2'R)-doxacurium. It is a chloride salt, a quaternary ammonium salt and a diester. It is an enantiomer of a (1R,2S,1'R,2'S)-doxacurium chloride.	C[N@@+]1(CCC2=CC(=C(C(=C2[C@@H]1CC3=CC(=C(C(=C3)OC)OC)OC)OC)OC)OC)CCCOC(=O)CCC(=O)OCCC[N@+]4(CCC5=CC(=C(C(=C5[C@@H]4CC6=CC(=C(C(=C6)OC)OC)OC)OC)OC)OC)C.[Cl-].[Cl-]
46173511	The molecule is a carbohydrate acid anion that is the conjugate base of D-galactopyranuronic acid. It has a role as a human metabolite. It is a carbohydrate acid anion and a monocarboxylic acid anion. It is a conjugate base of a D-galactopyranuronic acid.	[C@@H]1([C@H]([C@H](OC([C@@H]1O)O)C(=O)[O-])O)O
643956	The molecule is a tryptophan derivative having a chloro substituent at the 7-position. It is a tryptophan derivative, a 7-chloroamino acid and a non-proteinogenic alpha-amino acid.	C1=CC2=C(C(=C1)Cl)NC=C2CC(C(=O)O)N
46906075	The molecule is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of N(omega)-methyl-L-arginine; major species at pH 7.3. It is a tautomer of a N(omega)-methyl-L-arginine.	CN=C(N)NCCC[C@@H](C(=O)[O-])[NH3+]
24742076	The molecule is octaanion of 1D-myo-inositol 1,3,4,5-tetrakisphosphate arising from global deprotonation of the phosphate OH groups. It has a role as a human metabolite. It is a conjugate base of a 1D-myo-inositol 1,3,4,5-tetrakisphosphate.	[C@H]1([C@H](C([C@H]([C@H](C1OP(=O)([O-])[O-])O)OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])O
15257197	The molecule is a monocarboxylic acid that is phenoxyacetic acid carrying a 3-chloro-1H-indol-4-yl substituent at the 4-position. It has a role as a phenoxy herbicide. It is a monocarboxylic acid, an aromatic ether and a member of monochlorobenzenes. It derives from a phenoxyacetic acid.	C1=CC2=C(C=CC(=C2N=C1)OCC(=O)O)Cl
129626663	The molecule is an epoxy(hydroxy)icosatrienoic acid that is (5Z,8Z,14Z)-icosatrienoic acid having the epoxide group across positions 11-12 and the hydroxy substituent located at position 20. It is an epoxy(hydroxy)icosatrienoic acid and an omega-hydroxy fatty acid. It derives from an arachidonic acid. It is a conjugate acid of an 11,12-epoxy-20-hydroxy-(5Z,8Z,14Z)-icosatrienoate.	C(CC/C=C\\CC1C(O1)C/C=C\\C/C=C\\CCCC(=O)O)CCO
7945	The molecule is a fatty acid ethyl ester resulting from the formal condensation of isovaleric acid with ethanol. It has a role as a metabolite. It derives from an isovaleric acid.	CCOC(=O)CC(C)C
15940186	The molecule is an ammonium ion resulting from the protonation of the allyl group of naloxone. It is a conjugate acid of a naloxone.	C=CC[NH+]1CC[C@]23[C@@H]4C(=O)CC[C@]2([C@H]1CC5=C3C(=C(C=C5)O)O4)O
10358776	The molecule is an aromatic ether that is embelin in which the hydroxy group at position 3 is replaced by an ethoxy group. Isolated from Lysimachia punctata and Embelia ribes, it exhibits antimicrobial, antineoplastic and inhibitory activity towards hepatitis C protease. It has a role as a hepatitis C protease inhibitor, an antimicrobial agent, an antineoplastic agent, an antileishmanial agent and a plant metabolite. It is a member of monohydroxy-1,4-benzoquinones and an aromatic ether. It derives from an embelin.	CCCCCCCCCCCC1=C(C(=O)C=C(C1=O)OCC)O
442813	The molecule is a glycosyloxyisoflavone that is formononetin attached to a beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It has a role as a plant metabolite. It is a glycosyloxyisoflavone and a member of 4'-methoxyisoflavones. It derives from a formononetin.	COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
167305	The molecule is the dihydrate of the potassium salt of clorazepic acid. It has a role as an anxiolytic drug and a prodrug. It contains a clorazepic acid anion and a potassium salt (anhydrous).	C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)C(=O)[O-].[OH-].[K+].[K+]
5282729	The molecule is a dodecenoic acid having its double bond in the 2-position. It is a dodecenoic acid and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a trans-2-dodecenoate.	CCCCCCCCC/C=C/C(=O)O
131801230	The molecule is a polyanionic polymer obtained by deprotonation of the phosphate and diphosphate groups of 4-O-({poly[1-N-acetyl-beta-D-glucosaminyl-3-D-ribitylphosphonato]}-di{[2R]-1-glycerylphosphonato})-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl ditrans,octacis-undecaprenyl diphosphate; major species at pH 7.3. It is an organophosphate oxoanion and a polyanionic polymer.	CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)([O-])OP(=O)([O-])O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)OP(=O)([O-])OC[C@@H](COP(=O)([O-])OC[C@@H](COP(=O)([O-])OC[C@@H]([C@@H]([C@@H](CO)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O)O)O)NC(=O)C)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C
49792018	The molecule is an amino trisaccharide consisting of a 3-deoxy-D-manno-oct-2-ulose residue and two glucosamine residues (one at the reducing end) in a linear sequence, with four phosphate groups attached. Isolated from the lipopolysaccharide obtained from Haemophilus influenzae.	C1[C@H]([C@H]([C@H](O[C@]1(C(=O)O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC[C@@H]3[C@H]([C@@H]([C@H]([C@H](O3)OP(=O)(O)O)N)O)O)N)O)OP(=O)(O)O)[C@@H](CO)O)OP(=O)(O)O)O
611	The molecule is an alpha-amino acid that is butane-1,2-dicarboxylic acid bearing an amino substituent at position 4. It has a role as a fundamental metabolite. It is an alpha-amino acid and a polar amino acid. It contains a 3-amino-3-oxopropyl group. It is a conjugate acid of a glutamate(1-).	C(CC(=O)O)C(C(=O)O)N
25171076	The molecule is a sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with stearic acid and at the 3-position with palmitic acid. It has a role as a bacterial metabolite. It derives from an alpha,alpha-trehalose. It is a conjugate acid of a 2-palmitoyl-3-stearoyl-2'-sulfo-alpha,alpha-trehalose(1-).	CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OS(=O)(=O)O)CO)O)OC(=O)CCCCCCCCCCCCCCCO
138701	The molecule is a bicyclic sesquiterpene that consists of 1,2,3,3a,4,5,8,8a-octahydroazulene carrying three methyl substituents at positions 1, 3 and 3a. It has a role as a plant metabolite. It is a sesquiterpene, a polycyclic olefin and a carbobicyclic compound.	CC1(CC2(CCC1C2)C)C
23104037	The molecule is a guanidinemonocarboxylate that is the conjugate base of 4-guanidinobutanoic acid, arising from deprotonation of the carboxy group. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 4-guanidinobutanoic acid.	C(CC(=O)[O-])CN=C(N)N
131801216	The molecule is a chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing cyclopropyl and methoxy functions attached at position 3.	CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCC[C@@H]1C[C@@H]1CCCCCCCCCCCCCCCC[C@H]([C@H](C)CCCCCCCCCCCCCCCCCC)OC)O)C(=O)O
70679240	The molecule is a branched amino hexasaccharide comprised of a hexasaccharide chain of beta-D-galactose, N-acetyl-beta-D-glucosamine, alpha-D-mannose, beta-D-mannose, and two N-acetyl-beta-D-glucosamine residues linked sequentially (1->4), (1->2), (1->3), (1->4) and (1->4), to the beta-D-mannose residue of which is (1->6)-linked a beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl disaccharide unit. It is a glucosamine oligosaccharide and an amino hexasaccharide.	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)O)CO)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)O)NC(=O)C)O)O)O)O
17209	The molecule is a 17alpha-hydroxy steroid that is androst-4-ene substituted by a hydroxy group at position 17 and oxo groups at positions 3 and 17. It is a synthetic oral contraceptive used in menopausal women for the prevention of postmenopausal osteoporosis and for treatment of endometriosis. It has a role as a progestin, a synthetic oral contraceptive, a bone density conservation agent and an antineoplastic agent. It is a 17alpha-hydroxy steroid, a 3-oxo-Delta(4) steroid and a tertiary alpha-hydroxy ketone.	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)C=CC4=CC(=O)CC[C@]34C
11158025	The molecule is a triterpenoid saponin isolated from the fruit bodies of Fomitopsis pinicola. It has a role as a plant metabolite. It is a triterpenoid saponin, a pentacyclic triterpenoid, an acetate ester, a monosaccharide derivative, a tertiary alcohol and a hydroxy monocarboxylic acid.	CC(=O)O[C@@H]1CC[C@]2([C@H](C1(C)C)CCC3=C2CC[C@]4([C@]3(CC[C@@H]4[C@@H](C/C=C/C(C)(C)O)C(=O)O[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)C)C)C
5460801	The molecule is an L-alpha-amino acid anion resulting from deprotonation of the carboxy groups and protonation of the amino group of 3-hydroxy-L-glutamic acid It derives from a L-glutamate(1-). It is a conjugate base of a 3-hydroxy-L-glutamic acid. It is a conjugate acid of a 3-hydroxy-L-glutamate(2-).	C(C([C@@H](C(=O)[O-])[NH3+])O)C(=O)[O-]
4479093	The molecule is a tricarboxylic acid dianion resulting from the removal of a proton from both of the carboxylic acid groups of aurothiomalic acid. It is a gold coordination entity and a tricarboxylic acid dianion. It is a conjugate base of an aurothiomalic acid.	C(C(C(=O)[O-])[S-])C(=O)[O-].[Au+]
11961810	The molecule is a ketoaldopentose that is L-tagatose in which the hydroxy group at position 3 has been oxidised to the corresponding ketone. It has a role as a bacterial xenobiotic metabolite. It is a ketoaldopentose and a ketohexose.	C([C@@H]([C@@H]([C@@H](C(=O)CO)O)O)O)O
6440666	The molecule is a beta-hydroxy ketone that is (2R,4R,4aS,8aR)-2,4,4a,5,6,7,8,8a-octahydronaphthalen-2-one which is substituted by hydroxy groups at positions 3, 5, and 8a, a (2Z)-2-hydroxyeth-2-en-1-yl group at position 6, and a 1-hydroxyethyl group at position 4R. Produced by the fungus Stemphyloxin b, a sex pheromone in the biochemical warfare between fungi and insects. It has a role as a fungal metabolite. It is a tetrol, a trimer, a beta-hydroxy ketone, an enone, a member of octahydronaphthalenes, a primary alcohol and a tertiary alcohol.	CC[C@@H](CO)[C@@H]1[C@]([C@H]2[C@@H](C[C@@](C[C@@H]2C(=O)[C@@]1(C)O)(C)O)C)(C)C(=O)/C=C\\O
73296	The molecule is a triterpenoid saponin that is olean-12-en-28-oic acid substituted by hydroxy groups at positions 23 and 29 and a alpha-L-rhamnopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->4)]-alpha-L-arabinopyranosyl moiety at position 3 via a glycosidic linkage. Isolated from Serjania salzmanniana, it exhibits molluscicidal activity. It has a role as a molluscicide and a plant metabolite. It is a triterpenoid saponin, a pentacyclic triterpenoid, a trisaccharide derivative and a hydroxy monocarboxylic acid.	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O)O
65366	The molecule is a taxane diterpenoid that is paclitaxel which is lacking the benzoyl group at position 3 and the hydroxy group at position 2. It is a biosynthetic precursor of paclitaxel. It has a role as a metabolite. It is an acetate ester, a primary amino compound, a taxane diterpenoid and a tetracyclic diterpenoid. It derives from a baccatin III. It is a conjugate base of a 3'-N-debenzoyl-2'-deoxytaxol(1+).	CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)OC(=O)C
135531196	The molecule is a nucleoside 3',5'-cyclic phosphorothioate having guanine as the nucleobase (the Sp-stereoisomer). It has a role as a protein kinase agonist. It derives from a 3',5'-cyclic GMP.	C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=C(NC4=O)N)O)OP(=S)(O1)O
70679136	The molecule is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 20 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.	CCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O)O
21863	The molecule is an N-acylglycine in which the acyl group is specified as 2-furoyl. It has a role as a human metabolite and a mouse metabolite. It is a conjugate acid of a N-(2-furoyl)glycinate.	C1=COC(=C1)C(=O)NCC(=O)O
443015	The molecule is a beta-D-glucoside derived from 4,4',5,5'-tetrahydro-1H,3H-furo[3,4-c]furan-1-one. It is isolated from Acacia mearnsii. It has a role as a plant metabolite. It is a beta-D-glucoside, a cyclic acetal, an aromatic ether and a furofuran.	COC1=CC(=CC(=C1OC)OC)[C@H]([C@@H]2[C@H](COC2=O)CC3=CC4=C(C=C3)OCO4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
8063	The molecule is a member of the class of pentanals that consists of pentane bearing a formyl substituent at the 1-position. The parent of the class of pentanals.	CCCCC=O
132282049	The molecule is a pyrrolizine that is the N-oxido derivative of symphytine. Isolated from extracts of comfrey root. It has a role as a metabolite. It is a member of pyrrolizines, a N-oxide, a tertiary alcohol and a macrocyclic lactone. It derives from a symphytine.	C[C@@H]1C[C@@](C(=O)O[C@@H]2CC[N+]3([C@@H]2C(=CC3)COC(=O)[C@]1(C)O)[O-])([C@@H](C)O)O
11815	The molecule is a naphthoquinone that is 1,4-naphthoquinone in which the hydrogens at positions 2 and 6 have been replaced by a methylene group. It has a role as a plant metabolite.	C1C(=O)C2=CC=CC=C2C1=O
5246202	The molecule is a doubly-charged tetracarboxylic acid anion arising from deprotonation of three of the four carboxy groups and protonation of the amino groups of ethylenediaminetetraacetic acid (EDTA); major species at pH 7.3. It has a role as a chelator. It is a conjugate base of an EDTA(1-).	C(C[NH+](CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)[O-])CC(=O)[O-]
2337	The molecule is a benzoate ester that is the ethyl ester of 3-aminobenzoic acid. It has a role as an anticonvulsant, an analgesic, an environmental contaminant and a xenobiotic. It is a substituted aniline and a benzoate ester. It derives from a 3-aminobenzoic acid. It is a conjugate base of a 3-aminobutamben(1+).	CCOC(=O)C1=CC=C(C=C1)N
86583473	The molecule is a flavanone glycoside that is 7-hydroxyflavanone attached to a 2-O-(6-deoxy-beta-L-mannopyranosyl)-beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It is a flavanone glycoside and a disaccharide derivative. It derives from a 7-hydroxyflavanone.	C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC4=C(C=C3)C(=O)CC(O4)C5=CC=CC=C5)CO)O)O)O)O)O
92943	The molecule is a member of the class of pyrrolidines that is (R)-2-methylpyrrolidine in which the two hydrogens attached to the nitrogen are replaced by a 2,3-diphenylpropanoyl group and a morpholin-4-yl group. It has a role as an antidepressant. It is a member of morpholines, a member of pyrrolidines and an aromatic ketone.	C[C@H](CN1CCOCC1)C(C2=CC=CC=C2)(C3=CC=CC=C3)C(=O)N4CCCC4
5283557	The molecule is a sphingoid that is the C17 analogue of sphingosine. It has a role as a mouse metabolite. It is a sphingoid and an aminodiol. It is a conjugate base of a C17 sphingosine(1+).	CCCCCCCCCCCC/C=C/[C@H]([C@H](CO)N)O
5043349	The molecule is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of 3-phenylglutaric acid; major species at pH 7.3. It is a conjugate base of a 3-phenylglutaric acid.	C1=CC=C(C=C1)CC(CC(=O)[O-])C(=O)[O-]
3315	The molecule is a member of the class of azobenzenes that is the 3,3'-dimethyl derivative of 6,6'-{(4-amino-5-hydroxynaphthalene-1,3-disulfonic acid)[diazene-2,1-diyl]bis[4-amino-5-hydroxynaphthalene-1,3-disulfonic acid]}. The tetrakisulfonated free acid form of the biological stain 'Evans blue'. It has a role as a histological dye. It is an arenesulfonic acid, a member of azobenzenes, a member of naphthols and a ring assembly. It is a conjugate acid of an Evans blue(4-).	CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=C(C=C3)C(=CC(=C4N)S(=O)(=O)O)S(=O)(=O)O)O)C)N=NC5=C(C6=C(C=C5)C(=CC(=C6N)S(=O)(=O)O)S(=O)(=O)O)O
6351	The molecule is a cycloalkane that consists of cyclopropane bearing two methyl substituents both located at position 1. It has a role as a non-polar solvent, a carcinogenic agent and a mouse metabolite. It is a cycloalkane and a volatile organic compound.	C1CC1
92136193	The molecule is a phenolate anion resulting from removal of the proton from the phenolic hydroxy group at position 6 of diffusible factor DIF-1. The major species at pH 7.3. It is a conjugate base of a diffusible factor DIF-1.	CCCCCC(=O)C1=C(C(=C(C(=C1[O-])Cl)OC)Cl)O
72193864	The molecule is a quinolone antibiotic that is 1,4-dihydroquinoline-3-carboxylic acid substituted by an ethyl group at position 1, a fluoro group at position 6, an amino group at position 7 and a cyclohexylamino group at position 4. It is used in the treatment of bacterial infections. It has a role as an antibacterial drug and an antiinfective agent. It is a quinolone antibiotic, a quinolinemonocarboxylic acid, an organofluorine compound, an aromatic amine and a secondary amino compound.	CCN1C=C(C(=O)C2=C1C=C(C(=C2N)F)NC3CCCCC3)C(=O)O
8371	The molecule is a member of the class of 1,4-benzoquinones that is p-benzoquinone in which the hydrogens at positions 2, 5, 6, and 8 are replaced by chlorines. A highly toxic and carcinogenic disinfection by-product found in drinking water. It has a role as a carcinogenic agent and a poison. It is a member of 1,4-benzoquinones and an organochlorine compound.	C1(=C(C(=O)C(=C(C1=O)Cl)Cl)Cl)Cl
449171	The molecule is a retinoic acid in which the double bond at position 9 has Z-configuration. It has a role as a keratolytic drug, an antineoplastic agent, an antioxidant, a retinoid X receptor agonist and a metabolite. It is a conjugate acid of a 9-cis-retinoate.	CC1=C(C(CCC1)(C)C)/C=C/C(=C\\C=C\\C(=C\\C(=O)O)\\C)/C
11968038	The molecule is a member of the class of indolium salts that is the mono-methanesulfonate salt of diIC18(7). It has a role as a fluorochrome. It is an organoiodine compound, an organoammonium salt and a member of indolium salts. It contains a diIC18(7)(1+). It derives from a C7-indocyanine.	CCCCCCCCCCCCCCCCCCN\\1C2=CC=CC=C2C(/C1=C\\C=C\\C3=[N+](C4=CC=CC=C4C3(C)C)CCCCCCCCCCCCCCCCCC)(C)C.[O-]Cl(=O)(=O)=O
10403490	The molecule is an abietane diterpenoid that is sugiol in which one of the hydrogens of the methyl group attached to a ring junction has been replaced by a hydroxy group. It has a role as a plant metabolite. It is an abietane diterpenoid, a carbotricyclic compound, a meroterpenoid, a member of catechols and a cyclic terpene ketone. It derives from a ferruginol.	CC(C)C1=C(C(=C2C(=C1)C(=O)C[C@@H]3[C@@]2(CCCC3(C)C)C)O)O
71728441	The molecule is a 1,2-diacyl-sn-glycerol with oleoyl and lauroyl as 1- and 2-acyl groups respectively. It is a 1,2-diacyl-sn-glycerol and a dodecanoate ester. It derives from an oleic acid. It is an enantiomer of a 2-lauroyl-3-oleoyl-sn-glycerol.	CCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC/C=C\\CCCCCCCC
52929485	The molecule is a 1,2-diacyl-sn-glycerol 3-phosphate in which the 1- and 2-acyl groups are specified as heptadecanoyl and oleoyl respectively. It derives from an oleic acid and a heptadecanoic acid. It is a conjugate acid of a 1-heptadecanoyl-2-oleoyl-sn-glycero-3-phosphate(2-).	CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC/C=C\\CCCCCCCC
6537961	The molecule is a member of the class of triazoles that is 3,3-dimethyl-1-(1,2,4-triazol-1-yl)butane carrying additional 4-chlorophenyl and hydroxy substituents at positions 2 and 4 respectively. It is a member of monochlorobenzenes, a tertiary alcohol and a member of triazoles.	CC1(CC/C(=C\\C2=CC=C(C=C2)Cl)/C1(CN3C=NC=N3)O)C
53392495	The molecule is a binaphthopyran resulting from the oxidative coupling at position 8 of monapinone E and a molecule of 2-methoxy-2-[(2S)-1-hydroxy-2-methylbutyl]-5,6,7,8-tetrahydro-4H-naphtho[2,3-c]pyran-4-one. It is a binaphthopyran and a naphtho-alpha-pyrone. It derives from a monapinone E.	CCCCC[C@H](C[C@H](C[C@@H]1CC2=C(C(=C3C(=C2)C=C(C(=C3O)C4=C(C5=C(C6=C(C[C@H](OC6=O)C[C@@H](C[C@@H](CCCCC)O)O)C=C5C=C4OC)O)O)OC)O)C(=O)O1)O)O
4623248	The molecule is an imidazolidine-2,4-dione that is 1,3-dimethylimidazolidine-2,4-dione in which the hydrogen attached to the nitrogen at position 1 is replaced by a 4-chlorophenyl group while that attached to the nitrogen at position 5 is replaced by a 2-chlorophenyl group. A fungicide used to control powdery mildew, scab and other diseases on a variety of crops. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is an imidazolidine-2,4-dione, a member of benzenes, an imidazole fungicide and a dichlorophenyl dicarboximide fungicide.	CC1(C(N(C(=O)N1C)C2=CC(=CC=C2)Cl)NC(=O)NC3=CC=C(C=C3)Cl)C
10919182	The molecule is a tetracyclic diterpenoid isolated from the whole plant of Euphorbia decipiens and exhibits inhibitory activity against prolyl endopeptidase (EC 3.4.21.26). It has a role as a metabolite and an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It is an acetate ester, a benzoate ester, a cyclic ether, a macrolide, a pyridine alkaloid, a tetracyclic diterpenoid and a lactol.	C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C)[C@H]([C@@]34CO[C@@]2([C@@]([C@@H]3[C@H](C=C[C@H]4OC(=O)C)C(=C)C)(C)O)O)OC(=O)C5=CN=CC=C5)OC(=O)C
70788961	The molecule is a trisaccharide consisting of an alpha-L-fucopyranose residue and two D-galactopyranose residues joined in sequence by (1->2) and (1->3) glycosidic bonds. It is a primary amino compound and a trisaccharide.	C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](OC2O)CO)O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)N)O)O)O
6020	The molecule is a methyladenosine compound with two methyl groups attached to N(6) of the adenine nucleobase and a hydroxy group attached to C-2 of the adenine moiety. It derives from an adenosine.	CN(C)C1=NC=NC2=C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)N)O
118797943	The molecule is a ceramide obtained by formal condensation of the carboxy group of henicosanoic acid with the amino group of 14-methylhexadecasphingosine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from a 14-methylhexadecasphingosine and a henicosanoic acid.	CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCC(C)CC)O
25190944	The molecule is an L-isoleucine derivative resulting from the formal condensation of the carboxy group of (+)-7-isojasmonic acid with the amino group of L-isoleucine. It has a role as a Brassica napus metabolite. It is a L-isoleucine derivative, a N-acyl-L-alpha-amino acid, a fatty amide and a homoallylic alcohol. It derives from a (+)-7-isojasmonic acid. It is a conjugate acid of a N-[(+)-7-isojasmonyl]-L-isoleucinate.	CC/C=C\\C[C@H]1[C@H](CCC1=O)CC(=O)N[C@@H]([C@@H](C)CC)C(=O)O
70697759	The molecule is a triterpenoid saponin that is composed of (3beta,16alphaalpha)-13,28-epoxyoleanane-3,16,29-triol having a beta-D-Glcp-(1->4)-[beta-D-Xylp-(1->2)]-alpha-L-Arap moiety attached at position 3 by a glycosidic linkage. It is isolated from the whole plants of Ardisia japonica and exhibits significant cytotoxicity against a panel of human cancer cell lines. It has a role as an antineoplastic agent and a plant metabolite. It is a benzoate ester, a bridged compound, a cyclic ether, a hexacyclic triterpenoid, a secondary alcohol, a trisaccharide derivative and a triterpenoid saponin. It derives from a (3beta,16alpha)-13,28-epoxyoleanane-3,16,29-triol. It derives from a hydride of an oleanane.	C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@@H]([C@@]5([C@H]4CC(C[C@H]5OC(=O)C6=CC=CC=C6)(C)C)CO)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O
964	The molecule is a 2-hydroxydicarboxylic acid that is succinic acid substituted by a hydroxy group at position 2. It is a 2-hydroxydicarboxylic acid and a 3-oxo carboxylic acid. It derives from a succinic acid.	C(C(=O)C(=O)O)O
6009	The molecule is a pyrazolone, a member of the class of pyrazoles that is antipyrine substituted at C-4 by a dimethylamino group. It is a drug metabolite of metamizole. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a pyrazolone and a tertiary amino compound. It derives from an antipyrine.	CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N(C)C
6089	The molecule is a tryptamine alkaloid that is tryptamine substituted by two methyl groups at position N. It has a role as a hallucinogen and a coral metabolite. It is a tryptamine alkaloid and a tertiary amine.	CN(C)CCC1=CNC2=CC=CC=C21
9475	The molecule is an alpha-amino acid that is hexanoic acid in which one of the hydrogens at position 2 is replaced by an amino group. It is a tautomer of a 2-aminohexanoic acid zwitterion.	CCCCC(C(=O)O)N
5280519	The molecule is a 2-hydroxy monocarboxylic acid that is butyric acid substituted by a hydroxy group at position 2 and a methyl group at position 3 (the 2S stereoisomer). It has a role as a human metabolite. It is a 2-hydroxy monocarboxylic acid and a 3-hydroxy monocarboxylic acid. It derives from a butyric acid.	CC[C@@](CC(=O)O)(C(=O)O)O
440098	The molecule is a UDP-D-galactofuranose in which the anomeric centre of the galactofuranose moiety has alpha-configuration. It derives from an alpha-D-galactofuranose. It is a conjugate acid of an UDP-alpha-D-galactofuranose(2-).	C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H](O3)[C@@H](CO)O)O)O)O)O
50986165	The molecule is a monocarboxylic acid anion that is the conjugate base of 5,10-dihydrophenazine-1-carboxylic acid, obtained by deprotonation of the carboxy group. Major microspecies at pH 7.3. It is a conjugate base of a 5,10-dihydrophenazine-1-carboxylic acid.	C1=CC=C2C(=C1)NC3=CC=CC(=C3N2)C(=O)[O-]
59693782	The molecule is an indolecarboxylic acid that is indole-2-carboxylic acid substituted by a methyl group at position 5. It has a role as a plant metabolite.	CC1=CN=C2C=C(C=CC2=N1)C(=O)O
5280933	The molecule is a polyunsaturated fatty acid that is hexadecanoic acid with three double bonds at positions 5, 8 and 11 (the 5Z,8Z,11Z-geoisomer). It has a role as a metabolite. It is a long-chain fatty acid, a polyunsaturated fatty acid, a trienoic fatty acid and a straight-chain fatty acid.	CCCCC/C=C\\C/C=C\\C/C=C\\CCCCC(=O)O
9128	The molecule is an ortho- and peri-fused polycyclic arene comprising of five benzene rings that is anthracene in which the d,e and k,l sides are fused to benzene rings. It is an ortho- and peri-fused polycyclic arene and a member of tetraphenes.	C1=CC=C2C(=C1)C3=CC=CC4=C3C5=C(C=CC=C25)C=C4
135567474	The molecule is a glycophytoceramide having a 4-O-(4-chlorobenzyl)-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. It derives from an alpha-D-galactose.	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCC2=CC=C(C=C2)Cl)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O
9920426	The molecule is a 1-hydroxy-2-oxopropyl-1-phenylethanone that has S configuration at the chiral centre. It is an enantiomer of a (R)-1-hydroxy-2-oxopropyl-1-phenylethanone.	CC(=O)[C@@H](C1=CC=CC=C1)O
7700	The molecule is a poly(ethylene glycol) derivative that is 1,4-dihydroxynonane in which one of the terminal hydroxy functions has been converted into the corresponding p-octylphenyl ether. It is a poly(ethylene glycol) derivative, an aromatic ether and a hydroxypolyether. It derives from a 4-octylphenol.	CCCCCCCCCC1=CC=C(C=C1)OCCO
20348793	The molecule is a member of the class of menaquinones that is menaquinone-9 with a hydroxy substituent at position 2 on the naphthoquinone ring. It has a role as a bacterial metabolite. It is a member of menaquinones and a hydroxy monocarboxylic acid.	CC1=C(C(=O)C2=CC=CC=C2C1=O)C/C=C(/C)\\CCC(=O)O
10924480	The molecule is a 3-(2,2-dibromovinyl)-2,2-dimethylcyclopropanecarboxylic acid in which both stereocentres have R configuration. It is a conjugate acid of a (1R,3R)-3-(2,2-dibromovinyl)-2,2-dimethylcyclopropanecarboxylate.	CC1([C@H]([C@H]1C(=O)O)C=C(Br)Br)C
72392	The molecule is an amino cyclitol glycoside that is 4-amino-3,6-dideoxy-alpha-D-glucopyranose in which the hydroxy group at position 1 is converted into the corresponding 2-amino-2-deoxy-alpha-D-glucopyranoside. It is an amino cyclitol glycoside, an aminoglycoside and a primary amino compound. It derives from a 2-deoxy-alpha-D-glucose. It is a conjugate base of a neamine(4+).	C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)N)O)O)N
3034034	The molecule is a cinchona alkaloid consisting of cinchonine with the hydrogen at position 6 replaced by a methoxy group. It has a role as an antimalarial, a muscle relaxant, an anti-arrhythmia drug, a sodium channel blocker, a potassium channel blocker, an EC 1.1.1.131 [cystic fibrosis transmembrane conductance regulator (CFTR)] inhibitor, an environmental contaminant, a xenobiotic and a drug allergen. It derives from a hydride of an (8S)-cinchonan.	COC1=CC2=C(C=CN=C2C=C1)[C@H]([C@@H]3C[C@@H]4CCN3C[C@@H]4C=C)O
9818200	The molecule is a tripeptide composed of one L-valine and two L-proline residues joined in sequence. It has a role as a metabolite. It derives from a L-valine and a L-proline.	CC(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N2CCC[C@H]2C(=O)O)N
68827	The molecule is an artemisinin derivative in which the lactone of (+)-artemisinin has been converted into the corresponding lactol [beta (S) configuration at the new stereocentre (position 7)]. It is an artemisinin derivative and a lactol.	C[C@@H]1CC[C@H]2[C@H](C(=O)O[C@H]3[C@@]24[C@H]1CC[C@](O3)(OO4)C)C
13090847	The molecule is the dimethylamine salt of quinclorac. Used as a (rather persistent) herbicide for the post-emergence control of weeds in rice, grass and turf. Not approved for use within the European Union. It has a role as a herbicide and a synthetic auxin. It contains a quinclorac(1-).	CNC.C1=CC(=C(C2=NC=C(C=C21)Cl)C(=O)O)Cl
51351782	The molecule is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of gamma-carboxy-L-glutamic acid. It is a conjugate acid of a gamma-carboxy-L-glutamate(3-). It is a tautomer of a gamma-carboxy-L-glutamic acid.	C([C@@H](C(=O)[O-])[NH3+])C(C(=O)O)C(=O)O
86290028	The molecule is a steroid saponin that is 6beta-hydroxytestosterone attached to a beta-D-glucopyranosyl residue at position 6 via a glycosidic linkage. It has a role as a Daphnia magna metabolite. It is a 17beta-hydroxy steroid, a 3-oxo-Delta(4) steroid, a steroid saponin, a beta-D-glucoside and a monosaccharide derivative. It derives from a 6beta-hydroxytestosterone.	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O[C@@H]4C(C([C@@H]([C@H](O4)CO)O)O)O)CCC5=CC(=O)CC[C@]35C
5282481	The molecule is a hydrochloride salt resulting from the reaction of equimolar amounts of terbinafine and hydrogen chloride. An antifungal agent administered orally for the treatment of skin and nail infections. It has a role as an EC 1.14.13.132 (squalene monooxygenase) inhibitor, a P450 inhibitor and a sterol biosynthesis inhibitor. It contains a terbinafine(1+).	CC(C)(C)C#C/C=C/CN(C)CC1=CC=CC2=CC=CC=C21.Cl
1560402	The molecule is a member of the class of quinazolines carrying bromo and allyl substituents at positions 5 and 8 respectively. It has a role as an antifungal agent and an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of quinazolines, an organobromine compound and an olefinic compound.	C=CCNC1=NC=NC2=C1C=C(C=C2)Br
121871	The molecule is a dicarboxylic acid that is hexadecanoic acid (palmitic acid) substituted at positions 13 and 14 by methyl groups and at position 12 by a carboxymethyl group. It is a branched-chain saturated fatty acid, a dicarboxylic acid and a long-chain fatty acid. It derives from a hexadecanoic acid.	CC(C)(CCCCCCCCCCC(C)(C)CC(=O)O)CC(=O)O
53239696	The molecule is an amino sugar that is N-acetylneuraminic acid after formal oxidation at C-8 and C-9. It is an amino sugar and a carbohydrate oxidation product. It derives from a N-acetylneuraminic acid.	CC(=O)N[C@@H]1[C@H](CC(O[C@H]1C=O)(C(=O)O)O)O
5281987	The molecule is a gibberellin monocarboxylic acid that is tha lactone form of gibberellin A34 carrying an additional carboxy group at position 15. It has a role as a plant metabolite. It is a gibberellin monocarboxylic acid, a lactone and a 10beta-hydroxy steroid. It is a conjugate acid of a gibberellin A34(1-).	C[C@]12[C@H]3[C@@H]([C@@]45C[C@@H](CC[C@H]4[C@@]3(C[C@@H]([C@@H]1O)O)OC2=O)C(=C)C5)C(=O)O
6954	The molecule is a benzenetriol having three nitro substituents in the 2-, 4- and 6-positions. It has a role as a hapten. It is a benzenetriol and a C-nitro compound. It is a conjugate acid of a picrate.	C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-]
123132030	The molecule is an N-acylphosphatidylethanolamine(1-) in which the N- and O-acyl groups are specified as hexadecanoyl (palmitoyl); major species at pH 7.3. It is a conjugate base of a N-hexadecanoyl-1,2-dihexadecanoyl-sn-glycero-3-phosphoethanolamine.	CCCCCCCCCCCCCCCC(=O)NCCOP(=O)([O-])OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
83952	The molecule is a macrolide antibiotic that is a semisynthetic derivative of erythromycin, possessing activity against a broad range of pathogens. It has a role as an antibacterial drug. It is a macrolide antibiotic, a macrolide antibacterial drug and a semisynthetic derivative. It derives from an erythromycin.	CC[C@@H]1[C@@]([C@@H]([C@H]([C@H]([C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)N)C)O)(C)O
131953105	The molecule is a retinoate that is the conjugate base of 4-cis-retinoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 4-cis-retinoic acid.	C/C(=C\\C=C\\C(=C\\C(=O)[O-])\\C)/C=C/C1=C(CCCC1(C)C)CO
145712528	The molecule is a member of the class of indoles that is 1H-indole substituted by a 3-methylbut-1-en-3-yl group at position 2 and a (4,6,7,8-tetrahydropyrrolo[1,2-a]pyrazin-2-ium-3-yl)methyl group at position 3. It is a member of indoles, a pyrrolopyrazine, an organic cation and a delta-lactam.	CC(C)(C=C)C1=C(C2=CC=CC=C2N1)CC3=C[N+]4=C(CCC4)C(=O)N3
38222	The molecule is a member of the class dodecylbenzenesulfonic acids that is benzenesulfonic acid in which the hydrogen at position 4 of the phenyl ring is substituted by a dodecyl group.	CCCCCCCCCCCC1=CC=C(C=C1)S(=O)(=O)O
70697895	The molecule is a member of the class of chromones that is chromone substituted by hydroxy groups at positions 5 and 7 and a methyl group at position 6 respectively. It has been isolated from Pisonia aculeata. It has a role as a plant metabolite. It is a member of chromones and a member of resorcinols. It derives from a chromone.	CC1=C2C(=C(C=C1O)O)C(=O)C=CO2
25229595	The molecule is a quaternary ammonium salt in which the quaternary nitrogen is substituted by a 2,3-di-O-palmitoyl-sn-glycero-3-phosphoethyl group and a [6-(4,4-dimethylamino-4-oxobutyl)-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl]methyl group. It is used as a fluorescently labelled hapten. It has a role as an epitope and a hapten. It contains a 2,3-di-O-palmitoyl-sn-glycero-3-phosphoethyl group and an Alexa Fluor 430(1-).	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCCNS(=O)(=O)C1=CC(=C(C=C1)C2=C3C=C4CCC[N+]5=C4C(=C3OC6=C2C=C7CCCN8C7=C6CCC8)CCC5)S(=O)(=O)[O-])OC(=O)CCCCCCCCCCCCCCC.CC[NH+](CC)CC
86289258	The molecule is a 1-acylglycerone 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-linoleoylglycerone 3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-linoleoylglycerone 3-phosphate.	CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OCC(=O)COP(=O)([O-])[O-]
131953107	The molecule is a retinoid anion that is the conjugate base of all-trans-4,16-dihydroxyretinoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a retinoid anion and a hydroxy monocarboxylic acid anion. It is a conjugate base of an all-trans-4,16-dihydroxyretinoic acid.	CC1=C(C(CCC1O)(C)CO)/C=C/C(=C/C=C/C(=C/C(=O)[O-])/C)/C
53355458	The molecule is a lignan with a dibenzocyclooctadiene skeleton isolated from Kadsura ananosma. It has a role as a metabolite and a neuroprotective agent. It is an aromatic ether, a fatty acid ester, a lignan, an organic heterotetracyclic compound and an oxacycle. It derives from an angelic acid.	C/C=C(/C)\\C(=O)O[C@@H]1[C@H]([C@H]([C@H](C2=CC3=C(C(=C2C4=C(C(=C(C=C14)OC)OC)OC)OC)OCO3)OC(=O)C(C)C)C)C
54691413	The molecule is a monocarboxylic acid anion that is the conjugate base of ferulic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a plant metabolite, an antioxidant, a MALDI matrix material, an anti-inflammatory agent, an apoptosis inhibitor and a cardioprotective agent. It is a conjugate base of a ferulic acid.	COC1=C(C=CC(=C1)/C=C/C(=O)O)[O-]
25245693	The molecule is an organophosphate oxoanion obtained by deprotonation of the carboxy and phosphate OH groups of 2-amino-3-oxo-4-(phosphonooxy)butanoic acid; major species at pH 7.3. It is an organophosphate oxoanion, a 3-oxo monocarboxylic acid anion and an alpha-amino-acid anion. It is a conjugate base of a 2-amino-3-oxo-4-(phosphonooxy)butanoic acid.	C(C(=O)C(C(=O)[O-])N)OP(=O)([O-])[O-]
91859771	The molecule is a glucotriose consisting of two beta-D-glucopyranose residues and a D-glucopyranose residue joined in sequence by (1->4) and (1->6) glycosidic bonds. It derives from a cellobiose and a beta-D-Glcp-(1->4)-beta-D-Glcp.	C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)O
16124714	The molecule is an oligopeptide composed of the tetrapeptide fragment beta-alanyl-L-glutamyl-L-leucyl-L-alanyl which is connected via an aminoethyl spacer to the amino terminus of the pseudopeptide fragment N-{3-[(L-tryptophylamino)methyl]benzoyl}-L-leucyl-L-threonyl-L-valine. It has a role as a peptidomimetic.	C[C@H]([C@@H](C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)C1=CC=CC(=C1)CNC(=O)[C@H](CC2=CNC3=CC=CC=C32)NCCNC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)N)O
122391286	The molecule is a doubly-charged organophosphate oxoanion arising from deprotonation of the phosphate OH groups of alpha-D-sedoheptulopyranose 7-phosphate; major species at pH 7.3. It is a conjugate base of an alpha-D-sedoheptulopyranose 7-phosphate.	C([C@@H]1[C@H]([C@H]([C@@H]([C@@](O1)(CO)O)O)O)O)OP(=O)([O-])[O-]
15938961	The molecule is an organophosphate oxoanion obtained by deprotonation of the triphosphate OH groups of adenosine thiamine triphosphate; major species at pH 7.3. It is a conjugate base of an adenosine thiamine triphosphate.	CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O
5283345	The molecule is a trans-2,3-unsaturated fatty aldehyde that is (E)-non-2-ene in which the allylic methyl group has been oxidised to the corresponding aldehyde. It has a role as a plant metabolite. It is a trans-2,3-unsaturated fatty aldehyde and a long-chain fatty aldehyde. It derives from a hydride of a trans-2-nonene.	CCCCCCC/C=C/C=O
8288	The molecule is a quaternary ammonium salt composed of {diazaniumyl [4-(2-chlorophenyl)-2-methyl-3-(2-chlorophenyl)propyl]methyl}ammonium and chloride ions in a 1:2 ratio. A class Ic antiarrhythmic, the hydrochloride was used for the treatment of severe or life-threatening ventricular arrhythmias, but it was associated with increased death rates in patients who had asymptomatic heart rhythm abnormalities after a recent heart attack and was withdrawn from the market. It has a role as an anti-arrhythmia drug and an adrenergic antagonist. It is a quaternary ammonium salt, a dicarboximide and an organochlorine compound. It contains a diazaniumyl [4-(2-chlorophenyl)-2-methyl-3-(2-chlorophenyl)propyl]methylammonium.	CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)CC1=CC=CC=C1Cl)CC2=CC=CC=C2Cl.[Cl-].[Cl-]
61975	The molecule is an amino dicarboxylic acid that is glycine in which one of the hydrogens attached to the nitrogen is substituted by a 2-carboxyethyl group. It has a role as a chelator. It is a glycine derivative, an amino dicarboxylic acid and a non-proteinogenic alpha-amino acid. It is a conjugate acid of an ethylenediaminediacetate.	C(CNCC(=O)O)NCC(=O)O
5365194	The molecule is a wax ester obtained by the formal condensation of octadecan-1-ol with oleic acid. It derives from an oleic acid and an octadecan-1-ol.	CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C\\CCCCCCCC
6971138	The molecule is an ammonium ion resulting from the protonation of the amino group of (R)-donepezil. It is a conjugate acid of a (R)-donepezil. It is an enantiomer of a (S)-donepezil(1+).	COC1=C(C=C2C(=C1)C[C@H](C2=O)CC3CC[NH+](CC3)CC4=CC=CC=C4)OC
9793926	The molecule is a member of the class of acetamides that is paracetamol in which the hydrogen of the phenolic hydroxy group has been replaced by a [13]C-methyl group. It is a member of acetamides and an (13)C-modified compound. It derives from a p-anisidine and a paracetamol.	CC(=O)NC1=CC=C(C=C1)O[13CH3]
4037	The molecule is an aminobenzoic acid that is anthranilic acid in which the the hydrogens at positions 2 and 6 are substituted by chlorines and one of the hydrogens attached to the nitrogen is substituted by a methyl group. It is used (particularly as its monohydrate) for the treatment of dysmenorrhoea (painful periods), osteoarthritis and rheumatoid arthritis. It has a role as an analgesic, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor, an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor, a non-steroidal anti-inflammatory drug, an antipyretic, an antirheumatic drug, an anticonvulsant and an antineoplastic agent. It is an aminobenzoic acid, a dichlorobenzene and a secondary amino compound. It derives from an anthranilic acid. It is a conjugate acid of a meclofenamate.	CC1=C(C(=C(C=C1)Cl)NC2=CC=CC=C2C(=O)O)Cl
70697844	The molecule is a flavanone glycoside that is 4,6,8,4'-tetrahydroxyflavanone attached to a 6-O-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl moiety at position 4' via a glycosidic linkage. Isolated from Leucas urticifolia, it acts as a cholinesterase inhibitor. It has a role as a metabolite and an EC 3.1.1.8 (cholinesterase) inhibitor. It is a beta-D-glucoside, a cinnamate ester, a dihydroxyflavanone and a flavanone glycoside. It derives from a trans-4-coumaric acid.	C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)/C=C/C5=CC=C(C=C5)O)O)O)O
7022352	The molecule is a dipeptide obtained by formal condensation of the carboxy group of L-tryptophan with the amino group of glycine. It derives from a L-tryptophan and a glycine.	C1=CC=C2C=C(C=CC2=C1)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)CN
23379797	The molecule is a pyrimidine ribonucleoside 5'-diphosphate in which the pyrimidine element is 5-methyluracil. It is a conjugate acid of a TDP(3-).	CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O)O
60822	The molecule is an organic calcium salt that is the calcium salt of atorvastatin. It has a role as an environmental contaminant and a xenobiotic. It contains an atorvastatin(1-).	CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)[O-])O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4.CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)[O-])O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4.[Ca+2]
71768108	The molecule is an amino acid zwitterion resulting from a transfer of a proton from the carboxy to the amino group of 4-O-(beta-L-Araf-(1->2)-beta-L-Araf-(1->2)-beta-L-Araf)-cis-L-Hyp. It is a tautomer of a 4-O-(beta-L-Araf-(1->2)-beta-L-Araf-(1->2)-beta-L-Araf)-cis-L-Hyp.	C1[C@@H](C[NH2+][C@@H]1C(=O)[O-])O[C@@H]2[C@@H]([C@H]([C@@H](O2)CO)O)O[C@@H]3[C@@H]([C@H]([C@@H](O3)CO)O)O[C@@H]4[C@@H]([C@H]([C@@H](O4)CO)O)O
5362833	The molecule is a medium-chain primary fatty alcohol that is (2E,6Z)-nona-2,6-diene carrying a hydroxy group at position 1. It has a role as a plant metabolite. It is a medium-chain primary fatty alcohol, an alkenyl alcohol and a primary allylic alcohol.	CC/C=C\\CC/C=C/CO
7479	The molecule is a member of the class of benzaldehydes that is benzaldehyde in which the hydrogen at position 4 is substituted by a dimethylamino group. It is a member of benzaldehydes, a tertiary amino compound and an aromatic amine.	CN(C)C1=CC=C(C=C1)C=O
128812	The molecule is a 1-phosphatidyl-1D-myo-inositol in which both phosphatidyl acyl groups are specified as octanoyl. It derives from an octanoic acid. It is a conjugate acid of a 1,2-dioctanoyl-sn-glycero-3-phospho-1D-myo-inositol(1-).	CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)OC(=O)CCCCCCC
221071	The molecule is a sesquiterpene lactone and an organic heterotricyclic compound that is 3a,4,5,6,7,7a-hexahydro-2H-furo[2,3-h]chromen-2-one substituted by methyl groups at positions 3a and 7a and a methylidene group at position 5. It has a role as a plant metabolite. It is a sesquiterpene lactone, an organic heterotricyclic compound and an enone.	C[C@H]1[C@@H]2CC[C@]3(C=CC(=O)C(=C3[C@H]2OC1=O)C)C
53356751	The molecule is a mannosylinositol phosphorylceramide compound having a tetracosanoyl group amide-linked to a C20 phytosphingosine base, with no hydroxylation of the C24 very long chain fatty acid. It derives from an Ins-1-P-Cer(t20:0/24:0).	CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1OC2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O)[C@@H](C(CCCCCCCCCCCCCCCC)O)O
22419	The molecule is a member of the class of azobenzenes that is azobenzene in which one of the phenyl groups is substituted at positions 3 and 4 by hydroxy groups, while the other is substituted at positions 3 and 5 by carboxy groups. The disodium salt is the anti-inflammatory drug olsalazine. It has a role as a non-steroidal anti-inflammatory drug, an antiinfective agent, a gastrointestinal drug, a hepatoprotective agent, an EC 2.5.1.18 (glutathione transferase) inhibitor and a prodrug. It is a member of azobenzenes, a dicarboxylic acid, a member of phenols and a hydroxybenzoic acid. It is a conjugate acid of an olsalazine(2-).	C1=CC(=C(C=C1N=NC2=CC(=C(C=C2)O)C(=O)O)C(=O)O)O
6437827	The molecule is a DHET that consists of arachidonic acid bearing a hydroxy substituent at position 19 and a carboxy substituent at position 5. It derives from an arachidonic acid. It is a conjugate acid of a 5-HETE-19-O(1-).	C(CCC(=O)O)C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O
82473	The molecule is a beta-D-galactopyranoside having a 4-nitrophenyl substituent at the anomeric position. It has a role as an affinity label. It is a beta-D-galactoside and a C-nitro compound. It derives from a 4-nitrophenol.	C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC2=CC=C(C=C2)[N+](=O)[O-])O)O)O
7010529	The molecule is a dipeptide that is L-leucyl-L-methionine (Leu-Met) in which the nitrogen of the N-terminal amino group has been converted into the corresponding formamide. It has a role as a Mycoplasma genitalium metabolite. It is a dipeptide and a member of formamides. It derives from a Leu-Met.	CC(C)C[C@@H](C(=O)N[C@@H](CCSC)C(=O)O)N
54691342	The molecule is a hydroxycoumarin that is 4,7-dihydroxycoumarin bearing additional methyl and amino substituents at positions 3 and 6 respectively. It has a role as a metabolite. It is a conjugate acid of a 3-amino-4,7-dihydroxy-6-methylcoumarin(1-).	CC1=C(C=CC2=C1OC(=O)C(=C2O)N)O
122162	The molecule is a member of the class of acetamides that is acetamide in which one of the hydrogens attached to the nitrogen atom is replaced by a 2-(1H-indol-3-yl)ethyl group while a second hydrogen is replaced by a benzyl group. It is a member of acetamides and a member of indoles. It derives from a tryptamine and a member of benzenes.	CC(=O)NCCC1=C(NC2=CC=CC=C21)CC3=CC=CC=C3
57339197	The molecule is an alkadiene that is hexaadec-9-ene with a double bond at position 13 (the 13Z-geoisomer). It has a role as a metabolite.	CCCC/C=C\\CCCCCCCCCCCC=C
71329	The molecule is a sulfonamide that is the N-methyl derivative of 1,3-bis(p-nitrophenyl)propan-1-ol. It has a role as a cyclooxygenase 2 inhibitor and a non-steroidal anti-inflammatory drug. It is a sulfonamide, a C-nitro compound, an aromatic ether and a secondary alcohol.	CN(CCC1=CC=C(C=C1)NS(=O)(=O)C)CCOC2=CC=C(C=C2)NS(=O)(=O)C
6421933	The molecule is an organic thiophosphate, an organothiophosphate insecticide and an organophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and an agrochemical.	CCCCP(=O)(OCC)OCCC1=CC=CC=C1
1117	The molecule is a sulfur oxoanion, an inorganic radical anion and a sulfur oxide. It is a conjugate base of a hydroxidotrioxidosulfur(.).	[O-]S(=O)(=O)[O-]
86583430	The molecule is a medium chain fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 3-methylundecanoyl-CoA; major species at pH 7.3. It is a medium-chain fatty acyl-CoA(4-) and a saturated fatty acyl-CoA(4-). It is a conjugate base of a 3-methylundecanoyl-CoA.	CCCCCCCCC(C)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O
440235	The molecule is a glucosamine sulfate that is N-acetyl-beta-D-glucosamine in which the hydroxy group at position 6 has been converted into its sulfate derivative. It derives from a N-acetyl-beta-D-glucosamine.	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)COS(=O)(=O)O)O)O
9543872	The molecule is a 1,2-diacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as 5Z,8Z,11Z,14Z-eicosatetraenoyl. It has a role as a mouse metabolite. It derives from an all-cis-5,8,11,14-icosatetraenoic acid.	CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)OC[C@H](CO)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC
6991995	The molecule is a peptide cation obtained by deprotonation of the carboxy terminus and protonation of the side-chain guanidino group and the amino terminus of L-tyrosinyl-L-arginine; major species at pH 7.3. It is a conjugate acid of a L-tyrosine-L-arginine.	C1=CC(=CC=C1C[C@@H](C(=O)N[C@@H](CCC[NH+]=C(N)N)C(=O)[O-])[NH3+])O
725	The molecule is the conjugate base of carpronium; major species at pH 7.3. It has a role as a human metabolite, a mouse metabolite and an Escherichia coli metabolite. It is a conjugate base of a carpronium.	C[N+](C)(C)CCCC(=O)[O-]
9543195	The molecule is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-cyclohexenecarboxylic acid. It derives from a coenzyme A. It is a conjugate acid of a 2-cyclohexenecarbonyl-CoA(4-).	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CCC=CC4)O
71581033	The molecule is a nucleotide conjugate that is used in combination with ledipasvir (under the trade name Harvoni) for the treatment of chronic hepatitis C genotype 1 infection. It has a role as a prodrug, an antiviral drug and a hepatitis C protease inhibitor. It is a L-lysine derivative, a dTDP-sugar and a nucleotide conjugate. It derives from a uridine 5'-monophosphate.	CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@H]3[C@@H]([C@H]([C@@H](O3)[C@@H](C)O)O)O)O
51351690	The molecule is a pentasaccharide comprising a beta-D-glucopyranosyl residue and four alpha-D-mannopyranosyl residues joined in sequence by (1->2) and (1->3) glycosidic bonds.	C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@@H]([C@H](O2)O[C@H]3[C@H]([C@@H]([C@H](O[C@@H]3O[C@H]4[C@H]([C@@H]([C@H](O[C@@H]4O[C@H]5[C@H]([C@@H]([C@H](OC5O)CO)O)O)CO)O)O)CO)O)O)O)O)O)O)O)O)O
16850	The molecule is a xanthene dye having fluorescent properties, with a maximum wavelength of emission at 572 nm, caused by the presence of a 9-hydroxyxanthen-9-yl group. It has a role as a fluorochrome. It is a xanthene dye, a dihydroxyxanthene and a fluorescent dye. It derives from a fluorescin.	C1=CC=C2C(=C1)C(=O)OC23C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)O
90659845	The molecule is an ultra-long-chain primary fatty alcohol that is docosan-1-ol substituted by a methyl group at position 30. It derives from a docosan-1-ol.	CCC(C)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCO
77743	The molecule is an alkylthiol that is the S-methyl derivative of 2-aminopropan-1-ol. It has a role as a plant metabolite. It is an aliphatic sulfide and a primary amino compound. It derives from a 2-aminopropan-1-ol.	CSCCCN
91828273	The molecule is a dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of (4Z)-2-oxohept-4-enedioic acid. It is a conjugate base of a (4Z)-2-oxohept-4-enedioic acid. It is a tautomer of a (2Z,4Z)-2-hydroxyhepta-2,4-dienedioate.	C(/C=C\\CC(=O)[O-])C(=O)C(=O)[O-]
10327583	The molecule is a D-galactosyl-N-acylsphingosine in which the ceramide N-acyl group is specified as octadecanoyl. It has a role as a mouse metabolite. It derives from an octadecanoic acid.	CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O
45266870	The molecule is a monocarboxylic acid anion consisting of valerate having a 2,3-dimethoxy-4-methylphenyl group attached to C-5. It derives from a valerate. It is a conjugate base of a 5-(2,3-dimethoxy-4-methylphenyl)pentanoic acid.	CC1=C(C(=C(C=C1)CCCCC(=O)[O-])OC)OC
91666447	The molecule is a phosphatidyl lipinoid that is (9E)-octadec-9-enoic acid carrying a phosphonooxy substituent at position 12. It is a phosphatidyl lipinoid, a monocarboxylic acid and an olefinic compound. It derives from an octadec-9-enoic acid. It is a conjugate acid of a (9E)-12-(phosphonatooxy)octadecenoate.	CCCCCCC(C/C=C/CCCCCCCC(=O)O)OP(=O)(O)O
12586	The molecule is a saturated organic heteromonocyclic parent that is cyclopentane in which the carbon atoms at positions 1 and 3 are replaced by oxygen atoms. It is a saturated organic heteromonocyclic parent and a dioxane.	C1COCO1
5281316	The molecule is a cucurbitacin in which a lanostane skeleton is multi-substituted with hydroxy, methyl and oxo substituents, with unsaturation at positions 5 and 23. It is a cucurbitacin and a secondary alpha-hydroxy ketone. It derives from a hydride of a lanostane.	CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@@H](C(=O)C4(C)C)O)C)C)C)O)O
15735861	The molecule is a tetrahydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7, 3' and 4' and a lavandulyl group at position 8. Isolated from Physena madagascariensis, it exhibits antibacterial activity. It has a role as a metabolite and an antibacterial agent. It is a tetrahydroxyflavanone and a member of 4'-hydroxyflavanones.	CC(=CC[C@H](CC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=C(C=CC=C3O)O)C(=C)C)C
6205	The molecule is a sulfur-containing amino acid that is pentanoic acid substituted by an amino group at position 2 and a methylthio group at position 5. It has a role as a plant metabolite. It is a sulfur-containing amino acid and an alpha-amino acid. It derives from a valeric acid.	CCSCCC(C(=O)O)N
25271756	The molecule is conjugate acid of (R)-coclaurine arising from protonation of the isoquinoline nitrogen. It is a conjugate acid of a (R)-coclaurine.	C1C[NH2+][C@H](C2=CC(=C(C=C21)O)O)CC3=CC=C(C=C3)O
5353609	The molecule is a methyl ester derived from ferulic acid. It has a role as a plant metabolite and an antioxidant. It derives from a ferulic acid.	COC(=O)/C=C/C1=C(C=CC(=C1)O)O
3826	The molecule is a pyrrolizine that is 2,3-dihydro-1H-pyrrolizine which is substituted at position 5 by a benzoyl group and at position 1 by a carboxy group. It is a monocarboxylic acid, an aromatic ketone and a pyrrolizine. It is a conjugate acid of a ketorolac(1-).	C1CN2C(=CC=C2C(=O)C3=CC=CC=C3)C1C(=O)O
12522	The molecule is a dicarboxylic acid monoamide that is one of the primary amides of succinic acid. It has a role as an Escherichia coli metabolite. It is a dicarboxylic acid monoamide and a primary carboxamide. It derives from a succinic acid. It is a conjugate acid of a succinamate.	C(CC(=O)O)C(=O)N
2786976	The molecule is a coumarin phosphate that is 6,8-difluoro-4-methylumbelliferyl phosphate substituted by a methyl group at position 4. It is a coumarin phosphate, an organofluorine compound and a member of phenols. It derives from a coumarin. It is a conjugate acid of a 6,8-difluoro-4-methylumbelliferyl phosphate(2-).	CC1=CC(=O)OC2=C(C(=C(C=C12)F)OP(=O)(O)O)F
99309	The molecule is a pyrimidone that is cytosine bearing an N(4)-acetyl substituent. It has a role as a metabolite. It is an aminopyrimidine, a methylcytosine and a pyrimidone. It derives from a cytosine.	CC(=O)NC1=CC=NC(=O)N1
53477603	The molecule is an amino trisaccharide consisting of two D-galactose residues, linked alpha(1->3), and an N-acetyl-D-galactosamine residue, linked beta(1->3), at the reducing end. It is an amino trisaccharide and a galactosamine oligosaccharide.	CC(=O)N[C@@H]1C[C@@H]([C@H](OC1O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O
5464343	The molecule is a dicarboxylic acid monoester that is ethyl 4-phenylbutanoate in which a hydrogen alpha to the carboxy group is substituted by the amino group of L-alanyl-L-proline-N(4)-methyl-L-proline (S-configuration). It has a role as a prodrug, an antihypertensive agent and an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor. It is a dicarboxylic acid monoester and a tripeptide. It derives from an enalaprilat (anhydrous).	CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N2[C@@H](CN(C2=O)C)C(=O)O
129011050	The molecule is a glycoside that consists of an N-formyl-2-O-methyl-alpha-D-perosamine residue and an N-formyl-alpha-D-perosamine residue linked sequentially (1->3) and (1->2) and linked at the reducing end glycosidically to a 5-(methoxycarbonyl)pentyl group. It is a methyl ester, a glycoside and a disaccharide derivative.	C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]([C@H]2O)OCCCCCC(=O)OC)C)NC=O)OC)O)NC=O
71581024	The molecule is a polyprenyl phospho oligosaccharide that consists of a beta-D-galactosyl-(1->3)-alpha-D-galactosyl-(1->3)-alpha-D-galactosyl moiety linked via a diphospho group to ditrans,octacis-undecaprenol. It is a conjugate acid of a beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol(2-).	CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)(O)OP(=O)(O)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)NC(=O)C)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C
6992567	The molecule is a dipeptide composed of L-glutamic acid and L-valine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-glutamic acid and a L-valine.	CC(C)[C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)N
16204067	The molecule is an aromatic ether in which the ether functionality links a 2,6-dihydroxy-4-methylphenyl group with a 2,3-dihydroxy-5-methylphenyl group. Fungal metabolite isolated inter alia from Aspergillus spp. It has a role as a mycotoxin. It is a member of catechols and an aromatic ether.	CC1=CC(=CC(=C1)OC2=CC(=CC(=C2O)O)C)O
10367180	The molecule is a member of the class of xanthones that is 9H-xanthene substituted by hydroxy groups at positions 1, 3 and 6, an oxo group at position 9 and two prenyl groups at positions 2 and 8 respectively. It is isolated from the stems of Cratoxylum cochinchinense and exhibits antioxidant, antimicrobial and antitumour activities. It has a role as a metabolite, an antimicrobial agent, an antineoplastic agent and a plant metabolite. It is a member of xanthones, a member of phenols and a aromatic ether.	CC(=CCC/C(=C/CC1=C2C(=C(C=C1O)O)OC3=C(C2=O)C(=C(C(=C3)O)CC=C(C)C)O)/C)C
5460360	The molecule is a 4-oxo monocarboxylic acid anion and a hydroxy monocarboxylic acid anion. It derives from a shikimate. It is a conjugate base of a 3-dehydro-5-hydroxy-4-oxohex-2-enoic acid.	C1[C@H]([C@@H](C(=O)C=C1C(=O)[O-])O)O
66883654	The molecule is a member of the class of pyrazoles that is 1H-pyrazole substituted by an ethyl group at position 1, a 3-(2-methoxyethoxy)-2-methyl-4-(methylsulfonyl)benzoyl group at position 4 and a 1-[(methoxycarbonyl)oxy]ethoxy group at position 5. It is an aromatic ketone, a member of pyrazoles, a sulfone, an aromatic ether and a carbonate ester.	CCN1C(=O)C(=CN1)C(=O)C2=C(C(=C(C=C2)S(=O)(=O)C)OCCOC)C
101611880	The molecule is a triacyl-sn-glycerol in which the acyl groups at positions 2 and 3 are specified as hexadecanoyl, while that at position 1 is specified as octadecanoyl It has a role as a human blood serum metabolite and a Caenorhabditis elegans metabolite. It is a triacylglycerol 50:0 and a triacyl-sn-glycerol.	CCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC
439276	The molecule is a glycerol 1-phosphate compound with undefined anomeric stereochemistry. It has a role as an archaeal metabolite. It is a conjugate acid of a sn-glycerol 1-phosphate(2-).	C([C@@H](COP(=O)(O)O)O)O
89101936	The molecule is a hydroxy polyunsaturated fatty acid that is (6Z,8E,10E,14Z,17Z)-icosapentaenoic acid substituted at positions 5, 12 and 20 by hydroxy groups and at position 1 by a carboxymethyl group (the 5S,12R,20S stereoisomer). A natural isomer of icosa-6,8,10,14,17-pentaenoic acid (IPE), it is one of the most abundant of the specialised proresolving mediators. It has a role as an anti-inflammatory agent and a human xenobiotic metabolite. It is a specialised proresolving mediator, a long-chain fatty acid, a hydroxy polyunsaturated fatty acid and a triol.	C(CC(=O)O)/C=C\\C/C=C\\C[C@H](/C=C/C=C/C=C\\[C@H](C/C=C\\CCO)O)O
17913	The molecule is a cyclic hydroxyketone that is cyclohex-2-en-1-one substituted by hydroxy groups at positions 3 and 4. It has a role as a metabolite. It is a cyclic hydroxyketone and an enone. It is a conjugate acid of a squarate and a squarate(2-).	C1(=C(C(=O)C1=O)O)O
443198	The molecule is a tetritol phosphate consisting of 2-C-methyl-D-erythritol having the phosphate at the 4-position. It is a tetritol phosphate and a deoxyalkylerythritol derivative. It derives from an erythritol. It is a conjugate acid of a 2-C-methyl-D-erythritol 4-phosphate(2-).	C[C@](CO)([C@@H](COP(=O)(O)O)O)O
57431238	The molecule is a benzothiazolium ion resulting from the methylation of the nitrogen of the benzothiazole group of N-[4-(1,3-benzothiazol-2-ylmethylene)-1-phenyl-1,4-dihydroquinolin-2-yl]-N',N'-dimethyl-N-propyl-N-propylpropane-1,3-diamine. A cationic unsymmetrical cyanine dye that binds to double-stranded DNA and is used as a nucleic acid stain in molecular biology. It has a role as a fluorescent dye. It is a benzothiazolium ion, a cyanine dye, a member of quinolines and a tertiary amine.	CN\\1C2=CC=CC=C2S/C1=C\\C3=CC(=[N+](C4=CC=CC=C43)C5=CC=CC=C5)N(CCCN(C)C)CCCN(C)C
14019219	The molecule is an apo carotenoid triterpenoid that is tetracosane containing double bonds at the 2-3, 6-7, 8-9, 10-11, 12-13, 14-15, 18-19, and 22-23 positions, and substituted by methyl groups at positions 2, 6, 10, 15, 19, and 23. It is an apo carotenoid triterpenoid, a triterpene and a polyene.	CC(=CCC/C(=C/CC/C(=C/C=C\\C=C(\\CC/C=C(/CCC=C(C)C)\\C)/C)/C)/C)C
86289995	The molecule is a long-chain omega-3 fatty acid that is docosanoic acid having three double bonds located at positions 10, 13 and 16 (the 10Z,13Z,16Z-geoisomer). It is an omega-3 fatty acid and a docosatrienoic acid. It is a conjugate acid of a (10Z,13Z,16Z)-docosatrienoate.	CCCCC/C=C\\C/C=C\\C/C=C\\CCCCCCCCC(=O)O
297	The molecule is an allotrope of carbon with relative atomic mass 1.007825, 99.9885 atom percent natural abundance and nuclear spin (1)/2. It is a carbon and a one-carbon compound.	[C]
11256664	The molecule is a 2-oxo monocarboxylic acid that is pyridine-2-carboxylic acid in which the hydrogens at positions 3 and 6 are substituted by a methyl group and a 2-phenoxy-2-hydroxyacetyl group, respectively. It is a potent, selective inhibitor of vascular endothelial growth factor and platelet-derived growth factor receptor tyrosine kinases. It has a role as an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is a member of pyridines, a monocarboxylic acid, an aromatic ether and a member of phenols.	CC1=C2C=C(C=CC2=C(C(=N1)C(=O)NCC(=O)O)O)OC3=CC=CC=C3
91828203	The molecule is a sulfonamide that is the 4-toluenesulfonamide of (1-methylpyrrolidin-2-yl)methylamine and in which one of the hydrogens attached to the nitrogen of the pyrrolidine ring is substituted by a pyridin-3-yl group. A selective dopamine D2 and D3 receptor antagonist, cabergoline is used in the treatment of parkinson's disease. It has a role as a dopaminergic antagonist. It is a sulfonamide, a member of pyrrolidines and a member of pyridines.	CC1=CC=C(C=C1)S(=O)(=O)NCC(CN2CCC2)C3=CN=CC=C3
71312006	The molecule is a hydrate that is the monohydrate form of palbocaine hydrochloride. It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It contains a palbocaine hydrochloride.	CC[C@H](CO)NC1=NC(=C2C(=N1)N(C=N2)C(C)C)NC3=CC=CC(=C3)C4=CC=CC=N4.O.Cl
49831756	The molecule is a diarylheptanoid that is (6E)-6-hepten-3-ol substituted by a 3,4-dihydroxyphenyl group at position 1 and a 4-hydroxyphenyl group at position 7 (the 3R-stereoisomer). It has been isolated from the rhizomes of Curcuma kwangsiensis. It has a role as a plant metabolite. It is a diarylheptanoid, a member of catechols and a secondary alcohol.	C1=CC(=CC=C1/C=C/CC[C@H](CCC2=CC(=C(C=C2)O)O)O)O
363863	The molecule is an organic heteropentacyclic compound that is 5,6,7,8-tetrahydro[1]benzofuro[3,2-c]chromene substituted by hydroxy groups at positions 5 and 9 and an oxo group at position 6. It is isolated from the roots of Scorzonera judaica and exhibits inhibitory activity towards alpha-glucosidase and lipase. It has a role as a metabolite, an EC 3.2.1.20 (alpha-glucosidase) inhibitor and an EC 3.1.1.3 (triacylglycerol lipase) inhibitor. It is an organic heteropentacyclic compound, a cyclic acetal, a polyphenol and a cyclic ketone.	C1C2C(C3=C(O1)C=C(C=C3)O)OC4=CC5=C(C=C24)OCO5
12976	The molecule is a member of the class of ureas that is urea in which one of the amino groups has been converted into the corresponding methyl ester. It is a member of ureas and a methyl ester.	COC(=O)NC(=O)N
6115	The molecule is an aminobenzene carrying an amino group at position 1. It has a role as a carcinogenic agent. It is a substituted aniline and an aminobenzene.	C1=CC=C(C=C1)N
131801203	The molecule is a fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (15Z)-12-oxophyto-10,15-dienoyl-CoA; major species at pH 7.3. It is a conjugate base of a (15Z)-12-oxophyto-10,15-dienoyl-CoA.	CC/C=C\\C[C@H]1[C@H](C=CC1=O)CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)([O-])[O-])O
28523	The molecule is a steroid saponin that consists of spirosolane-3,23,27-triol attached to a beta-D-glucopyranosyl-(1->3)-[beta-D-glucopyranosyl-(1->3)-beta-D-xylopyranosyl-(1->4)]-beta-D-glucopyranosyl moiety at position 3 via a glycosidic linkage. Isolated from Asparagus officinalis, it exhibits antineoplastic activity. It has a role as an antineoplastic agent and a plant metabolite. It is a saponin, a steroid alkaloid, a beta-D-glucoside and a steroid saponin.	C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)C)C)C)NC1
18625119	The molecule is a 2-decenoate that is the conjugate base of (2E)-decenoic acid. It has a role as a human metabolite. It is a conjugate base of a (2E)-decenoic acid.	CCCCCCC/C=C/C(=O)[O-]
86289674	The molecule is a 1-phosphatidyl-1D-myo-inositol 4-phosphate(3-) arising from deprotonation of all three free phosphate OH groups of 1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4'-phosphate); major species at pH 7.3. It is a conjugate base of a 1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4'-phosphate).	CCCCCCCC(=O)OC[C@H](COP(=O)([O-])O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)OP(=O)([O-])[O-])O)O)O)OC(=O)CCCCCCC
91972280	The molecule is an organophosphate oxoanion arising from deprotonation of the carboxy and phosphate groups of archaeal dolichyl N,N'-diacetylchitobiosyl-(1->4)-alpha-D-glucosyl phosphate; major species at pH 7.3. Dolichol used by archaea is is generally much shorter (C55-C60) than that used by eukaryotes and may have additional saturation positions in the chain. It is an organophosphate oxoanion and a carbohydrate acid derivative anion. It derives from an archaeal dolichol.	CC(C)CCC/C(=C/CC/C(=C/CC/C(=C\\CCC(C)CCOP(=O)([O-])O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)[O-])O)NC(=O)C)NC(=O)C)NC(=O)C)/C)/C)/C
11966221	The molecule is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxy-3-phenylpropanoic acid. It has a role as a mouse metabolite. It derives from a 2-hydroxy-3-phenylpropanoic acid. It is a conjugate acid of a 2-hydroxy-3-phenylpropionyl-CoA(4-).	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)[C@@H](CC4=CC=CC=C4)O)O
440121	The molecule is a quaternary ammonium ion that is the conjugate acid of 3-hydroxy-N(6),N(6),N(6)-trimethyl-L-lysine. It is a conjugate acid of a 3-hydroxy-N(6),N(6),N(6)-trimethyl-L-lysine. It is a tautomer of a 3-hydroxy-N(6),N(6),N(6)-trimethyl-L-lysine zwitterion.	C[N+](C)(C)CCCC[C@@H](C(=O)O)N
70788983	The molecule is an ammonium ion resulting from the protonation of two primary amino groups of pasireotide. It is a conjugate acid of a pasireotide.	C1[C@H](CN2[C@@H]1C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C2=O)CC3=CC=CC=C3)CC4=CC=C(C=C4)OCC5=CC=CC=C5)CCCC[NH3+])CC6=CNC7=CC=CC=C76)C8=CC=CC=C8)OC(=O)NCC[NH3+]
86289268	The molecule is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,9Z)-hexadecadienoyl-CoA; major species at pH 7.3. It is a 4,5-saturated-trans-2-enoyl-CoA(4-), a long-chain fatty acyl-CoA(4-) and a hexadecadienoyl-CoA(4-). It is a conjugate base of a (2E,9Z)-hexadecadienoyl-CoA.	CCCCCC/C=C\\CCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O
91846148	The molecule is a galactotetrose comprising two beta-D-galactofuranose residues, a beta-D-galactopyranose residue, and a D-glucopyranose residue joined in sequence by three (1->6) glycosidic bonds. It derives from a beta-(1->6)-galactobiose and a beta-D-Galp-(1->6)-beta-D-Galp.	C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O[C@@H]([C@H](CO)O)[C@H]([C@H](CO)O)O)CO)O)O)O)O)O)O)O
5281396	The molecule is an indenofuran that is (3E)-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]furan-2-one which is substituted at position 3 by a ({[(4-methyl-5-oxo-2,5-dihydrofuran-2-yl]oxy}methylidene) group and in which the hydrogen at position 8b is replaced by a [(1R,2R,4S,8aS)-2,4-dimethyl-1-(2-hydroxypropyl)-4,7-dimethyl-1,2,3,4,4a,5,6,8a-octahydro-1H-pyrano[3,2-b]indol-5-yl]methyl group. It is an indenofuran and a synthetic strigolactone.	CC1=C[C@@H](OC1=O)O/C=C/2\\[C@H]3CC4=C([C@H]3OC2=O)C(CC[C@@H]4O)(C)C
98192	The molecule is an N-acyl-amino acid that is N-acetyl-L-alpha-amino acid in which one of the hydrogens of the amino group is replaced by a 2-naphthylcarbonyl group. It has a role as a chromogenic compound. It is a member of naphthalenes, a N-acyl-L-alpha-amino acid and an acetamide. It derives from a 2-naphthol.	CC(=O)NC(CC1=CC=CC=C1)C(=O)OC2=CC3=CC=CC=C3C=C2
46878578	The molecule is trianion of XTP arising from deprotonation of three of the four phosphate OH groups. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an organophosphate oxoanion and a xanthosine 5'-phosphate. It is a conjugate base of a XTP. It is a conjugate acid of a XTP(4-).	C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OP(=O)(O)[O-])O)O)NC(=O)NC2=O
71581112	The molecule is a polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (7Z,10Z,13Z,16Z)-docosatetraenoyl-CoA. It is a polyunsaturated fatty acyl-CoA(4-), a long-chain fatty acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of a (7Z,10Z,13Z,16Z)-docosatetraenoyl-CoA.	CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O
5280625	The molecule is the 6-semialdehyde of 2-aminomuconic. It has a role as a mouse metabolite. It is a conjugate acid of a 2-aminomuconate 6-semialdehyde. It is a tautomer of a 2-aminomuconic 6-semialdehyde zwitterion.	C(=C\\C=O)\\C=C(/C(=O)O)\\N
146014737	The molecule is an ammonium ion derivative resulting from the protonation of the tertiary amino group of noribogaine. It is a conjugate acid of a noribogaine.	CC[C@H]1C[C@@H]2C[C@@H]3[C@H]1[NH+](C2)CCC4=C3NC5=CC=CC=C45
65105	The molecule is a methyl ester derived from L-leucine. It is a methyl ester and a L-leucine derivative. It derives from a L-leucine.	CC(C)C[C@@H](C(=O)OC)N
71807	The molecule is a semisynthetic penicillin having a 6beta-[(2,4-dichloro-6-methoxyphenyl)carbamoyl]amino side-group. It is a penicillin, a semisynthetic derivative and a dichlorobenzene. It is a conjugate acid of a flucloxacillin(1-).	CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC(=C(C=C3)Cl)Cl)OC)C(=O)O)C
5610	The molecule is a phenol that is tyramine in which one of the hydrogens attached to the amino group has been replaced by a methyl group. It has a role as a human urinary metabolite and a neurotransmitter. It is a primary amino compound and a member of phenols. It derives from a tyramine.	C1=CC(=CC=C1CCN)O
165491	The molecule is a nicotinic acid dinucleotide. It is a conjugate acid of a deamido-NAD(2-). It is a tautomer of a deamido-NAD zwitterion.	C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)O
5283850	The molecule is a 1alpha-hydroxy steroid that is deoxycholic acid in which the hydrogen at the 1alpha position has been replaced by a hydroxy group. It is a 1alpha-hydroxy steroid, a 3alpha-hydroxy steroid and a 12alpha-hydroxy steroid. It derives from a deoxycholic acid.	C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3([C@@H](C[C@H](C4)O)O)C)O)C
71581159	The molecule is a 3-oxo-fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (17Z,20Z,23Z,26Z,29Z)-3-oxodotriacontapentaenoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and an ultra-long-chain 3-oxoacyl-CoA(4-). It is a conjugate base of a (17Z,20Z,23Z,26Z,29Z)-3-oxodotriacontapentaenoyl-CoA.	CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O
193349	The molecule is a dihydroxypyridine that is 2,6-dihydroxypyridine substituted at position 3 by an amino group and at position 5 by a pyridine-3-carbonyl group. A reactive intermediate in the biosynthesis of vitamin B1. It is a member of pyridines and a dihydroxypyridine.	C1=C(C(=O)NC(=O)C1=N)C2=C(NC(=O)C(=C2)N)O
71464639	The molecule is a tripeptide composed of L-leucine, L-valine, and L-aspartic acid joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-leucine, a L-valine and a L-aspartic acid.	CC(C)C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O)N
443356	The molecule is the 16-O-methyl ether of tabersonine. It derives from a tabersonine. It is a conjugate base of a 16-methoxytabersoninium(1+).	CC[C@]12CC(=C3[C@@]4([C@H]1N(CC4)CC=C2)C5=C(N3)C=C(C=C5)OC)C(=O)OC
13190	The molecule is an alkene that is undecane containing one double bond located at position 1. It has a role as a plant metabolite.	CCCCCCCCCC=C
126843486	The molecule is a steroidal acyl-CoA(4-) oxoanion obtained by deprotonation of the phosphate and diphosphate OH groups of 3-oxochol-24-oyl-CoA; major species at pH 7.3. It is a conjugate base of a 3-oxochol-24-oyl-CoA.	C[C@H](CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)[C@H]4CC[C@@H]5[C@@]4([C@H](C[C@H]6[C@H]5[C@@H](C[C@H]7[C@@]6(CCC(=O)C7)C)O)O)C
45479628	The molecule is an organosulfate oxoanion that is the conjugate base of Renilla luciferyl sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It derives from a Renilla luciferin. It is a conjugate base of a Renilla luciferyl sulfate.	C1=CC=C(C=C1)CC2=C(N3C=C(N=C(C3=N2)CC4=CC=CC=C4)C5=CC=C(C=C5)O)OS(=O)(=O)[O-]
86289774	The molecule is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 8-hydroxyoctanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from an 8-hydroxyoctanoic acid. It is a conjugate acid of an oscr#14(1-).	C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCC(=O)O)O)O
131801234	The molecule is a 2,2'-lysobisphosphatidate obtained by deprotonation of the phosphate OH group of (S,S)-bis-(3-oleoylglycero)-1-phosphate; major species at pH 7.3. It is a conjugate base of a (S,S)-bis-(3-oleoylglycero)-1-phosphate.	CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](O)COP(=O)(OC[C@@H](O)COC(=O)CCCCCCC/C=C\\CCCCCCCC)[O-]
132282140	The molecule is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#17-CoA; major species at pH 7.3. It is a conjugate base of an oscr#17-CoA.	C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)([O-])[O-])O)O)O
86289229	The molecule is a 1,2-diacyl-sn-glycerol in which both the 1- and 2-acyl groups are specified as hexanoyl (caproyl). It has a role as an insect repellent. It is a 1,2-diacyl-sn-glycerol and a hexanoate ester. It is an enantiomer of a 2,3-dihydroxyhexanoyl-sn-glycerol.	CCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCC
14982	The molecule is a disaccharide derivative consisting of beta-D-glucopyranuronic acid and beta-D-glucopyranose residues joined by a (1->4)-glycosidic bond and in which the hydroxy group at position 3 of the glucopyranose moiety has been converted into the corresponding 2,3-dihydroxy-3-methyl-2-oxobut-1-en-2-yl glycoside. It is a triterpenoid, a disaccharide derivative, a glycoside, a dicarboxylic acid, a cyclic ketone and a member of phenols. It derives from a soyasapogenol B. It is a conjugate acid of a glycyrrhizinate(3-).	C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)(C)C(=O)O
25112180	The molecule is an indole alkaloid that is jerantinine C isolated from Tabernaemontana corymbosa. It has a role as a metabolite. It is an alkaloid ester, an aromatic ether, a member of phenols, an organic heterohexacyclic compound and a methyl ester. It derives from a jerantinine C.	COC1=C(C=C2C(=C1)NC3=C(C[C@]45CCO[C@H]4CCN6[C@@H]5[C@@]23CC6)C(=O)OC)O
68352	The molecule is a butenolide that is dihydrofuran-2(3H)-one substituted by a vinyl group at position 3. It has a role as a metabolite. It is a butenolide and an olefinic compound.	C=C1CCOC1=O
231285	The molecule is an N-acylurea that is urea in which one of the hydrogens is replaced by a 5-methyl-3-phenylpentanoyl group.	CCC(C)C(CC)C(=O)NC(=O)N
70678867	The molecule is a branched amino trisaccharide that consists of N-acetyl-alpha-D-galactosamine having a beta-D-galactosyl residue attached at the 3-position and an alpha-N-acetylneuraminosyl residue attached at the 6-position. It has a role as an epitope. It is an amino trisaccharide and a galactosamine oligosaccharide.	CC(=O)N[C@@H]1[C@H](C[C@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)O)NC(=O)C)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O
4543	The molecule is a phenanthrene alkaloid that is 10,11-dihydrophenanthrene substituted by a 3-(methylamino)propylidene group at position 10. It is isolated from the leaves of Nandinia domestica and exhibits inhibitory activity against cholinesterase. It has a role as a cholinesterase inhibitor and a plant metabolite. It is a phenanthrene alkaloid and a tertiary amine.	CNCCC=C1C2=CC=CC=C2CCC3=CC=CC=C31
145343771	The molecule is a dipeptide resulting from the formal condensation of the carboxy group of N-(quinolin-6-yl)cyclohexylglycine with the amino group of L-proline aldehyde. It is a potent cell-permeable inhibitor of calpain I and II, and is also a gamma-secretase inhibitor. It has a role as an EC 3.4.22.52 (calpain-1) inhibitor, an EC 3.4.22.53 (calpain-2) inhibitor, an antileishmanial agent, an apoptosis inhibitor and an EC 3.4.23.46 (memapsin 2) inhibitor. It is a dipeptide, an aldehyde, a member of quinolines and a carbamate ester.	C1CCC(CC1)C[C@@H](C(=O)N[C@@H](C[C@@H]2CCNC2=O)C=O)NC(=O)C3=CC4=CC=CC=C4N3
10635	The molecule is a C19-steroid that is 5alpha-androstan-3-one substituted by a hydroxy group at position 17. It has a role as an androgen and a human metabolite. It is a 17beta-hydroxy steroid, a 3-oxo steroid and a C19-steroid. It derives from a hydride of a 5alpha-androstane.	C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C
56927840	The molecule is a nucleoside that is one of the homologues in the mixture that is tunicamycin, characterised by a heptadec-2-enoyl fatty acyl substituent on the amino group of the tunicamine moiety. It has a role as an antimicrobial agent.	CCCCCCCCCCCCCC/C=C/C(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)C[C@H]([C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)O)O)O)O
164739	The molecule is a catecholamine in which the aminoethyl side-chain is hydroxy-substituted at C-1 and methyl-substituted at the 3-position. It has a role as a human xenobiotic metabolite. It is a catecholamine and a secondary alcohol.	C[C@@H]([C@@H](C1=CC(=C(C=C1)O)O)O)N
118797957	The molecule is an L-asparagine derivative that is the ester obtained by formal condensation of the alpha-carboxy group of L-asparagine with the 3'-hydroxy group of AMP. It has a role as a Mycoplasma genitalium metabolite. It is an adenosine 5'-phosphate, a L-asparagine derivative, an alpha-amino acid ester and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate.	C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)OC(=O)[C@H](CC(=O)N)N)O)N
4183249	The molecule is an acyl monophosphate(2-) that is the dianion of acetyl phosphate arising from deprotonation of both OH groups of the phosphate. It has a role as a human metabolite. It is a conjugate base of an acetyl phosphate(1-).	CC(=O)OP(=O)([O-])[O-]
3350112	The molecule is a benzocycloheptapyridine that is 6,11-dihydro-5H-dibenzo[a,d]cyclohepta[1,2-b]pyridine which is substituted at positions 6, 9, and 10 by 4-pyridylcarbonyl, 4-chlorophenyl, and methyl groups, respectively. It is an inhibitor of histamine H1 receptors and is used (generally as its hydrogen fumarate salt) for the treatment of asthma and rhinitis, where it may take several weeks to exert its full effect. It has a role as a H1-receptor antagonist, an anti-asthmatic drug, a histamine antagonist and an anti-allergic agent. It is a benzocycloheptapyridine, a member of piperidines, a tertiary amino compound, an organochlorine compound, an aromatic ketone and an organosulfur heterocyclic compound. It is a conjugate base of a azelastine(1+).	CC1=CC2=C(C(=C3CCN(CC3)C(=O)CC4=CC=NC=C4)C5=C(CC2)C=C(C=C5)Cl)N=C1
70678595	The molecule is an inositol phosphomannosylinositol phosphoceramide compound having a tetracosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 and C-3 of the very-long-chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a Man-beta1-2-Ins-1-P-Cer(t18:0/2,3-OH-24:0). It is a conjugate acid of an Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(t18:0/2,3-OH-24:0)(2-).	CCCCCCCCCCCCCCCCCCCCCC(C(C(=O)N[C@@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)COP(=O)(O)OC3[C@@H]([C@H](C([C@H]([C@H]3O)O)O)O)O)O)O)O)O)O)O)O)[C@@H](C(CCCCCCCCCCCCCC)O)O)O)O
119058181	The molecule is a HETrE that is (5Z,8Z,11Z)-icosatrienoic acid substituted at position 19 by a hydroxy group. It has a role as a human xenobiotic metabolite. It is a HETrE and an (omega-1)-hydroxy fatty acid. It derives from a (5Z,8Z,11Z)-icosatrienoic acid. It is a conjugate acid of a 19-HETrE(1-).	CC(CCCCCC/C=C\\C/C=C\\C/C=C\\CCCC(=O)O)O
75606	The molecule is a N-acylglycine having acetyl as the acyl group. It has a role as a human metabolite. It is a N-acylglycine, a member of acetamides and a monocarboxylic acid. It derives from a glycine.	C(C(=O)O)NC=O
86289232	The molecule is an alpha-amino-acid cation obtained by deprotonation of the carboxy group and protonation of the amino groups of 4-hydroxy-D-lysine: major species at pH 7.3. It is a conjugate acid of a 4-hydroxy-D-lysine.	C(C[NH3+])[C@H](C[C@@H](C(=O)[O-])[NH3+])O
3748644	The molecule is a dicarboxylic acid monoanion that is the conjugate base of malonic acid. It has a role as a human metabolite. It is a conjugate base of a malonic acid. It is a conjugate acid of a malonate(2-).	C(C(=O)O)C(=O)[O-]
135398593	The molecule is a purine nucleoside in which the nucleobase component is inosine and the sugar component is ribofuranosyl. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a purines D-ribonucleoside and a member of inosines.	C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=CNC3=O)CO)O
71627198	The molecule is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-icosanoyl-2-oleoyl-sn-glycero-3-phosphate. It is a conjugate base of a 1-icosanoyl-2-oleoyl-sn-glycero-3-phosphate.	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCCCCCC/C=C\\CCCCCCCC
132282453	The molecule is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#23, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#23.	C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCC/C=C/C(=O)[O-])O)O
46906086	The molecule is an amino trisaccharide consisting of alpha-L-fucopyranosyl, beta-D-galactopyranosyl and 2-acetamido-2-deoxy-D-galactopyranose residues joined in sequence by (1->2) and (1->3) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from an alpha-D-GalpNAc-(1->3)-beta-D-Galp.	C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](OC2O)CO)O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(=O)C)O)O)O
71581223	The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (19Z,22Z,25Z,28Z,31Z)-tetratriacontapentaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a (19Z,22Z,25Z,28Z,31Z)-tetratriacontapentaenoic acid. It is a conjugate acid of a (19Z,22Z,25Z,28Z,31Z)-tetratriacontapentaenoyl-CoA(4-).	CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
165007	The molecule is a ket heptose phosphate comprising sedoheptulose having the phosphate group at the 7-position. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a sedoheptulose. It is a conjugate acid of a sedoheptulose 7-phosphate(2-).	C([C@H]([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)O)OP(=O)(O)O
54586126	The molecule is a triterpenoid saponin that is olean-12-ene attached to hydroxy groups at positions 3 and 16, a (2Z)-2-methylbut-2-enoyl group at position 28 and a beta-D-glucopyranuronosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->4)-beta-D-xylopyranosyl moiety at position 3 via a glycosidic linkage. Isolated from the stems of Gordonia chrysandra, it exhibits a strong inhibitory effect on nitric oxide production. It has a role as a plant metabolite and an anti-inflammatory agent. It is a pentacyclic triterpenoid, a tetrasaccharide derivative, a beta-D-glucosiduronic acid and a triterpenoid saponin. It derives from an angelic acid. It derives from a hydride of an oleanane.	C/C=C(/C)\\C(=O)O[C@H]1CC(C[C@@H]2[C@]1([C@@H]([C@@H]([C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)C)C)C)O)O)CO)(C)C
49852289	The molecule is a derivative of L-serine having a 6-O-(N-acetylglucosamine-1-phosphoryl) substituent. It is an O-phosphoamino acid, a N-acetyl-D-glucosamine 1-phosphate and a L-serine derivative. It is a conjugate acid of an O-(N-acetylglucosamine-1-phosphoryl)-L-serine(1-).	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1OP(=O)(O)OC[C@@H](C(=O)O)N)CO)O)O
132472323	The molecule is a docosanoid that is (15E,19Z)-docosa-9,11,13,15,19-pentaenoic acid carrying three hydroxy substituents at positions 7, 8 and 17. An intermediate of specialised proresolving mediators. It has a role as a specialised pro-resolving mediator and a human xenobiotic metabolite. It is a docosanoid, a hydroxy polyunsaturated fatty acid and a long-chain fatty acid. It is a conjugate acid of a (7S,8,17S)-trihydroxy-(15E,19Z)-docosa-9,11,13,15,19-pentaenoate.	CC/C=C\\C[C@@H](/C=C/C=CC=CC=CC([C@H](CCCCCC(=O)O)O)O)O
123953	The molecule is a nicotinic acid dinucleotide consisting of NADP(+) having a phosphate group at the 4-position on the dihydronicotinamide ring. It is a nicotinic acid dinucleotide and a NADP. It is a conjugate acid of a nicotinic acid-adenine dinucleotide phosphate(4-).	C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O)C(=O)O
139600843	The molecule is a carbohydrate acid derivative anion resulting from the deprotonation of the carboxy group of alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc. The major species at pH 7.3. It is a conjugate base of an alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc.	C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O[C@@]6(C[C@@H]([C@H]([C@@H](O6)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)[O-])O)O[C@H]7[C@H]([C@@H]([C@@H]([C@@H](O7)C)O)O)O)NC(=O)C)O)CO)O[C@H]8[C@H]([C@H](O[C@H]([C@@H]8O)O[C@@H]9[C@H](OC([C@@H]([C@H]9O)NC(=O)C)O)CO)CO)O)NC(=O)C)O)O)O
91850668	The molecule is an amino trisaccharide consisting of N-acetyl-beta-D-glucosamine, beta-D-galactose and beta-D-glucose residues all linked sequentially (1->4). It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide.	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@@H]([C@H](O[C@H]([C@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)CO)O)CO)O)O
51040899	The molecule is a trihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7 and 2' and a prenyl and a 3-methylbut-2-en-1-yl group at position 3. Isolated from Dalea boliviana, it exhibits inhibitory activity against tyrosinase. It has a role as a metabolite, an EC 1.14.18.1 (tyrosinase) inhibitor and a plant metabolite. It is a member of dihydroflavonols, a trihydroxyflavanone and an extended flavonoid.	CC(=CCC1=C(C(=CC=C1)[C@@H]2CC(=O)C3=C(C=C(C(=C3O2)CC=C(C)C)O)O)O)C
44260124	The molecule is a sphingomyelin 37:1 in which the N-acyl group and sphingoid base are specified as hexadecanoyl and sphingosine respectively. It has a role as a mouse metabolite. It derives from a hexadecanoic acid.	CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCCCCC)O
50909879	The molecule is a tetrasaccharide derivative comprising alpha-D-Galp-(1->3)-alpha-D-Glcp-(1->3)-alpha-L-Rhap-(1->4)-D-ribitol phosphorylated at position 5 of ribitol. It has a role as a hapten. It is an alditol 5-phosphate and a tetrasaccharide derivative. It derives from a ribitol.	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]([C@H](CO)O)[C@@H](COP(=O)(O)O)O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O
10393333	The molecule is a papulacandin that is 3,4,5,6-tetrahydro-2H-pyran-2-yl (2E,4E,7S,8E,10E,14S)-7-hydroxy-8,14-dimethylhexadeca-2,4,8,10-tetraenoate ester in which the hydroxy group at position 3 of the pyran ring is substituted by a beta-D-ribofuranosyl group. It is a carbohydrate-containing antibiotic from the deuteromycetous fungus Papularia sphaerosperma which shows potent antifungal activity against Candida albicans. It has a role as an antifungal agent and a metabolite. It is a papulacandin, a disaccharide derivative and an organic heterotricyclic compound. It derives from an alpha-lactose.	CC[C@H](C)CC/C=C/C=C(\\C)/[C@H](C/C=C/C=C/C(=O)O[C@H]1[C@@H]([C@H](O[C@]2([C@@H]1O)C3=C(CO2)C=C(C=C3O)O)CO)O)O
592814	The molecule is a dihydroxy-1,3,5-triazine that is 1,3,5-triazine-2,4-diol substituted by a cyclopropylamino group at position 6. It is a metabolite of the herbicide simazine. It has a role as a marine xenobiotic metabolite. It is a dihydroxy-1,3,5-triazine and a member of cyclopropanes.	C1CC1NC2=NC(=O)NC(=O)N2
6437	The molecule is a 3beta-hydroxy steroid, a 12delta-hydroxy steroid and a 14beta-hydroxy steroid. It derives from a hydride of a 5beta-cardanolide.	C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2[C@@H](C[C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O)O
121596240	The molecule is a steroidal acyl-CoA(4-) oxoanion obtained by deprotonation of the phosphate and diphosphate OH groups of 7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oyl-CoA; major species at pH 7.3. It is a 3-oxo bile acid CoA thioester(4-) and a steroidal acyl-CoA(4-). It is a conjugate base of a 7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oyl-CoA.	C[C@H](CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)[C@H]4CC[C@@H]5[C@@]4([C@H](C[C@H]6[C@H]5[C@@H](CC7=CC(=O)CC[C@]67C)O)O)C
10944473	The molecule is a member of the class of furanocoumarins that is 3,4-dihydro-2H-furo[2,3-h]chromene-2,6-dione substituted at position 3 by a pentyl group. A plant metabolite, it has been found to exhibit antifungal and antimalarial activties. It has a role as a metabolite, an antimalarial and an antifungal agent. It is a member of furanocoumarins and a delta-lactone.	CCCCCC[C@@H]1[C@H]2[C@H](C(=C)C(=O)O2)C(=O)O1
6439889	The molecule is a fatty acid methyl ester of omega-6-arachidonic acid. It has a role as a plant metabolite and an anti-inflammatory agent. It derives from an arachidonic acid.	CCCCC/C=C\\C/C=C\\C/C=C\\CCCCC(=O)OC
72193767	The molecule is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,8Z,11Z,14Z)-icosatetraenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,8Z,11Z,14Z)-icosatetraenoyl-CoA.	CCCCC/C=C\\C/C=C\\C/C=C\\CCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O
70680267	The molecule is a steroid isolated from the marine sponge Hisporia sp. and has been shown to exhibit anti-HIV-1 activity. It has a role as a metabolite and an anti-HIV-1 agent. It is a steroid, a bridged compound, a tertiary amino compound and a cyclic ether.	CC1CN(CCC1CC[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CCC4=CC5=CC[C@H](C[C@]56CC[C@]34O6)N(C)C)C)C
10205431	The molecule is a polyphenol that is a derivative of filicinic acid and is isolated from the stems and leaves of Hypericum drummondii. It has been found to exhibit antibacterial activity against Gram-positive bacteria Staphylococcus aureus and Bacillus subtilis and the acid fast bacterium Mycobacterium smegmatis. It has a role as a metabolite and an antibacterial agent. It is a chromenol, a methyl ketone, an enol, an enone and a polyphenol. It derives from a filicinic acid.	CCC(C)C(=O)C1=C2C(=C(C(=C1O)CC3=C(C(=C(C(=C3O)C)O)C(=O)C)O)O)C=CC(O2)(C)C
124202377	The molecule is a peptide anion obtained by deprotonation of the two carboxy groups and protonation of the glutamyl amino group of 2-(glutathion-S-yl)-1,4-hydroquinone; major species at pH 7.3. It is a conjugate base of a 2-(glutathion-S-yl)-1,4-hydroquinone.	C1=CC(=C(C=C1O)SC[C@@H](C(=O)NCC(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+])O
134692071	The molecule is a sialotriaosylceramide that is N-acetyl-beta-D-galactosaminyl-(1->4)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-N-acylsphingosine in which the acyl group on the sphingosine nitrogen is hexadecanoyl. A constituent of natural ganglioside GM2.	CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(=O)C)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O
91972225	The molecule is a C78 alpha-mycolate having a C54 meromycolic chain with two cis cyclopropyl functions and a saturated C24 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is an an alpha-mycolate and a hydroxy fatty acid anion. It is a conjugate base of a (2R)-2-[(1R)-1-hydroxy-18-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}octadecyl]tetracosanoic acid.	CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC2CC2CCCCCCCCCCCCCCCCCC)O)C(=O)[O-]
77797	The molecule is a perfluorinated compound that is perfluorooctane in which one of the terminal fluorines has been replace by a (2-ethylsulfonyl)amino group. It has a role as a persistent organic pollutant and a xenobiotic. It is a perfluorinated compound and a sulfonamide.	CCNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
49852370	The molecule is an amino trisaccharide consisting of two alpha-D-galactopyranose residues and a 2-acetamido-2-deoxy-D-galactopyranose residue joined in sequence by (1->3) and (1->2) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from an alpha-D-Galp-(1->3)-alpha-D-GalpNAc.	CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@H](OC([C@@H]2O)O)CO)O)CO)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O
6604385	The molecule is a 1-(2,4-dichloroanilino)-2-(2,4-dichlorophenoxy)imidazole that is the (R)-enantiomer of isoconazole. It is a conjugate base of a (R)-isoconazole(1+). It is an enantiomer of a (S)-isoconazole.	C1=CC(=C(C(=C1)Cl)CO[C@@H](CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl)Cl
11058078	The molecule is an amino disaccharide consisting of beta-D-galactose linked via a (1->3)-glycosidic bond to N-acetyl-D-glucosamine. It is an amino disaccharide and a glucosamine oligosaccharide.	CC(=O)N[C@H]1[C@H]([C@@H]([C@H](OC1O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O
20849025	The molecule is a monocarboxylic acid anion that is the conjugate base of N-isovalerylglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a N-isovalerylglycine.	CC(C)CC(=O)NCC(=O)[O-]
10455148	The molecule is a Glu-Cys-Gly tripeptide derivative of glutathione distinguished by an additional sulfhydryl substituent on the S of Cys. It is a tripeptide and a L-cysteine derivative. It derives from a glutathione.	C(CC(=O)N[C@@H](CSSC[C@@H](C(=O)O)N)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
124693	The molecule is a 1,4-benzoquinone that is substituted at positions 2 and 5 have been replaced by aziridin-1-yl groups and at positions 3 and 6 by (2-hydroxyethyl)amino groups. It is a potent alkylating antineoplastic agent. It has a role as an alkylating agent and an antineoplastic agent. It is a primary amino compound, a secondary amino compound, a member of aziridines, an enamine and a member of 1,4-benzoquinones.	C1CN1C2=C(C(=O)C(=C(C2=O)NCCO)N3CC3)NCCO
6603933	The molecule is the D-enantiomer of Se-methylselenocysteine. It is a conjugate base of a Se-methyl-D-selenocysteinium. It is an enantiomer of a Se-methyl-L-selenocysteine.	C[Se]C[C@H](C(=O)O)N
5362457	The molecule is a morphinane alkaloid that is morphine in which the hydrogen of the hydroxy group is substituted by a 2-phenylethyl group and the acetyl group on the O-3 position is substituted by a 1-methyl-1,5-dihydro-2-oxo-1,3-dihydrobenzol-2-yl group. It is a morphinane alkaloid and an aromatic ether. It derives from a morphine.	CCCCCCCCCCCCCC(=O)O[C@H]1C=C[C@H]2[C@H]3CC4=C5[C@]2([C@H]1OC5=C(C=C4)OCC6=CC=CC=C6)CCN3C
135398735	The molecule is a N-alkylpiperazine, a N-iminopiperazine and a member of rifamycins. It has a role as an antitubercular agent and a leprostatic drug. It is a conjugate acid of a rifampicin(1-). It is a tautomer of a rifampicin zwitterion.	C[C@H]1/C=C/C=C(\\C(=O)NC2=C(C(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)/C=N/N5CCN(CC5)C)/C
70678659	The molecule is an inositol phosphomannosylinositol phosphophytoceramide(2-) having a tetracosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 of the very-long-chain fatty acid. Major species at pH 7.3. It is a conjugate base of an Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(t18:0/2-OH-24:0).	CCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)([O-])O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)COP(=O)([O-])OC3[C@@H]([C@H](C([C@H]([C@H]3O)O)O)O)O)O)O)O)O)O)O)O)[C@@H](CCCCCCCCCCCCCCC)O)O
176155	The molecule is a member of the class of imidazoles carrying 4-fluorophenyl, pyridin-4-yl and (methanesulfinyl)phenyl substituents at posiitons 2, 4 and 5 respectively. It has a role as an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor. It is a member of imidazoles, a member of pyridines, a member of monofluorobenzenes and a sulfoxide.	CS(=O)C1=CC=C(C=C1)C2=NC(=C(N2)C3=CC=NC=C3)C4=CC=C(C=C4)F
129626675	The molecule is a CDP-sugar having D-ribose as the sugar component with the CDP moiety attached at position 5. It has a role as a bacterial metabolite. It derives from a D-ribose. It is a conjugate acid of a CDP-D-ribose(2-).	C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@H]([C@H]([C@H](C=O)O)O)O)O)O
49852452	The molecule is an organosulfate oxoanion arising from deprotonation of the sulfo groups of 6-O-sulfo-beta-D-glucosyl-(1->3)-[6-O-sulfo-beta-D-glucosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->6)]-N-acetyl-beta-D-galactosamine; major species at pH 7.3. It is a conjugate base of a 6-O-sulfo-beta-D-glucosyl-(1->3)-[6-O-sulfo-beta-D-glucosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->6)]-N-acetyl-beta-D-galactosamine.	CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)CO[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COS(=O)(=O)[O-])O)O)O)NC(=O)C)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COS(=O)(=O)[O-])O)O)O
92136151	The molecule is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 2,3-dihydro-2,3-dihydro-1,4-benzodioxole-6-carboxy-CoA; major species at pH 7.3. It is a conjugate base of a 2,3-dihydro-2,3-dihydro-1,4-benzodioxole-6-carboxy-CoA.	CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CC=CC5C4O5)O
91861847	The molecule is a trisaccharide that is beta-D-galactopyranose in which the hydroxy groups at positions 2 and 3 have been converted into the corresponding alpha-L-fucopyranosyl and beta-D-galactopyranosyl derivatives, respectively. It derives from an alpha-L-Fucp-(1->2)-beta-D-Galp.	C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O)CO)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O
95715	The molecule is a member of the class of 1,4-benzoquinones that is 1,4-benzoquinone in which two of the ring hydrogens are replaced by aziridin-1-yl groups. It has a role as an antineoplastic agent and an alkylating agent. It is a member of aziridines and a member of 1,4-benzoquinones.	C1CN1C2=CC(=O)C(=CC2=O)N3CC3
439886	The molecule is a 6-hydroxynicotine. It derives from a (R)-nicotine. It is a conjugate base of a (R)-6-hydroxynicotinium(1+). It is an enantiomer of a (S)-6-hydroxynicotine.	CN1CCC[C@@H]1C2=CNC(=O)C=C2
6917864	The molecule is a derivative of (+)-artemisinin in which the lactone of (+)-artemisinin has been converted into the corresponding 3-carboxypropionate ester. It is a (+)-artemisinin derivative and a carboxylic ester.	C[C@@H]1CC[C@H]2[C@H]([C@@H](O[C@H]3[C@@]24[C@H]1CC[C@](O3)(OO4)C)OC(=O)CCC(=O)O)C
24798742	The molecule is a member of the class of imidazo[1,2-a]pyridines that is imidazo[1,2-a]pyridine substituted at positions 2 and 3 by 2-chloro-1H-imidazol-4-yl and pyrazin-2-ylmethyl groups respectively. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor, an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor and an antineoplastic agent. It is an imidazopyridine, an organochlorine compound, a member of pyrazines and an aromatic amine.	C1CN(CC2=C1N=CN2)C3=NC=NC4=C3C(=CN4)Cl
56601654	The molecule is a triterpenoid saponin that is primulagenin A attached to a beta-D-glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->4)]-alpha-L-arabinopyranosyl residue at position 21 via a glycosidic linkage. It has been isolated from the aerial parts of Lysimachia clethroides. It has a role as a plant metabolite. It is a triterpenoid saponin, a pentacyclic triterpenoid, a diol and a trisaccharide derivative. It derives from a primulagenin A. It derives from a hydride of an oleanane.	CC(=O)OC[C@@]12[C@@H](C[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@H](CO6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)[C@@H]1CC([C@H]([C@@H]2O)O)(C)C)C)O
5284466	The molecule is a tin halide in which the tin atom is divalently bound to two chlorine atoms. It has a role as a food colour retention agent, a food antioxidant and a reducing agent. It is a tin halide and a divalent inorganic anion.	[Cl-].[Cl-].[Sn+2]
6426909	The molecule is a monoterpenoid indole alkaloid with formula C22H28N2O2, isolated from several plant species. It has a role as an antineoplastic agent, a plant metabolite, a phytoestrogen and an EC 3.5.1.99 (fatty acid amide hydrolase) inhibitor. It is a methyl ester, an organic heteropentacyclic compound, a tertiary amino compound, a secondary amino compound and a monoterpenoid indole alkaloid. It is a conjugate base of a (-)-coronaridine(1+).	CC[C@H]1C[C@@H]2C[C@@]3([C@H]1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC
22035237	The molecule is a butenolide that is furan-2(3H)-one substituted by a 3,4-dihydroxybenzylidene group at position 3 and a 3,4-dihydroxyphenyl group at position 5 (the 3Z stereoisomer). It is isolated from the fermentation broth of the fungal strain Rhizoctonia solani F23372 and has been found to possess significant tyrosine kinase inhibitory potential. It also inhibits the growth of A431 human epidermoid carcinoma and MKN-7 human stomach cancer cell lines. It has a role as a metabolite, an antimicrobial agent and a tyrosine kinase inhibitor. It is a butenolide and a polyphenol.	C1=CC(=C(C=C1/C=C\\2/C=C(OC2=O)C3=CC(=C(C=C3)O)O)O)O
25201390	The molecule is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-palmitoyl-2-palmitoyl-sn-glycero-3-phosphate. It is a conjugate base of a 1-palmitoyl-2-palmitoyl-sn-glycero-3-phosphate.	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCCCCCCCCCCCCCC
8501	The molecule is an acyl chloride consisting of benzoyl chloride having a chloro substituent in the para-position. It is a member of monochlorobenzenes and an acyl chloride. It derives from a 4-chlorobenzoic acid.	C1=CC(=CC=C1C(=O)Cl)Cl
126843490	The molecule is a steroidal acyl-CoA(4-) oxoanion obtained by deprotonation of the phosphate and diphosphate OH groups of 12alpha-hydroxy-3-oxocholoyl-CoA; major species at pH 7.3. It is a steroidal acyl-CoA(4-) and a 12alpha-hydroxy-3-oxocholoyl-CoA(4-). It is a conjugate base of a 12alpha-hydroxy-3-oxocholoyl-CoA.	C[C@H](CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5CC[C@H]7[C@@]6(CCC(=O)C7)C)C
91859343	The molecule is a linear amino pentasaccharide comprising lacto-N-neotetraose having a beta-D-galactosyl residue at the 6-position of the galactosyl residue nearest to the reducing end and an alpha-L-fucosyl-(1->2)-[beta-D-galactosyl-(1->3)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl moiety at the 3-position. It is an amino pentasaccharide and a glucosamine oligosaccharide.	CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@H]2[C@H](O[C@H]([C@@H]([C@H]2O[C@@]3(C[C@@H]([C@H]([C@@H](O3)[C@@H]([C@@H](CO)O)O)NC(=O)CO)O)C(=O)O)O)O[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)O)O)CO)CO)CO)O)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O
5283159	The molecule is a oxoicosatetraenoic acid that consists of (6E,8Z,11Z,14Z)-icosatetraenoic acid with the oxo substituent located at position 5. It has a role as a human xenobiotic metabolite. It derives from a 5-HETE. It is a conjugate acid of a 5-oxo-ETE(1-).	CCCCC/C=C\\C/C=C\\C/C=C\\C=C\\C(=O)CCCC(=O)O
14213975	The molecule is an organic heterotricyclic compound that is 2,3-dihydro-4H-chromen-4-one substituted by a hydroxy group at position 6, two 2-methylbut-3-en-2-yl groups at positions 2 and 3 and two methyl groups at position 8. It is isolated from the endophytic fungus Microdiplodia species and exhibits antibacterial activity. It has a role as an antibacterial agent and a fungal metabolite. It is a member of phenols, an organic heterotricyclic compound and an enone.	CC1(C(=CC2=C(O1)C(=C3C(=C2O)C=CC(=O)O3)C(C)(C)C=C)C(C)(C)C=C)C
17754024	The molecule is a 2,3-dihydro-3-hydroxyanthranilic acid in which the stereocentres at positions 2 and 3 have R- and S-configuration respectively. It is an enantiomer of a (2S,3R)-2,3-dihydro-3-hydroxyanthranilic acid. It is a tautomer of a (2R,3S)-2,3-dihydro-3-hydroxyanthranilic acid zwitterion.	C1=C[C@@H]([C@@H](C(=C1)C(=O)O)N)O
44602409	The molecule is an organoammonium salt resulting from the reaction of equimolar amounts of (S)-camphorsulfonate and (S)-nicotinium. It has a role as a vasodilator agent, an antihypertensive agent, an anaesthesia adjuvant and a nicotinic antagonist. It contains a (S)-nicotinium and a (S)-camphorsulfonate.	CC1([C@@H]2CC[C@]1(C(=O)C2)CS(=O)(=O)[O-])C.C1CC2C3C(C[S+]2C1)N(C(=O)N3CC4=CC=CC=C4)CC5=CC=CC=C5
10176229	The molecule is a cyclic ketone that is cyclohexanone substituted by methyl groups at positions 3, 5 and 5 and a methylidene group at position 2 (the S stereoisomer). It has a role as a plant metabolite. It is a cyclic ketone, an enone and a polyketide.	C[C@@H]1CC(=O)CC(C1=O)(C)C
196730	The molecule is a tetracenecarboxylic acid that is 1-methyl-11-oxo-6,11-dihydrotetracene-2-carboxylic acid bearing four hydroxy substituents at positions 3, 8, 10 and 12. It has a role as a bacterial metabolite. It is a tetracenecarboxylic acid, a member of tetracenequinones and a hydroxy monocarboxylic acid. It is a conjugate acid of a tetracenomycin D3(1-).	CC1=C(C(=CC2=CC3=C(C(=C12)O)C(=O)C4=C(C3=O)C=C(C=C4O)O)O)C(=O)O
40469168	The molecule is a monocarboxylic acid anion that is the conjugate base of baicalin, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a baicalin.	C1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)[O-])O)O)O)O)O
447213	The molecule is a phenylalkyl alcohol that is (S)-phenylethanol substituted by an amino group at position 2. It is a phenylalkyl alcohol and a primary amino compound. It derives from a (S)-phenylethanol.	C1=CC=C(C=C1)C[C@@H](CO)N
654	The molecule is an alkyl phosphate that is the dipropyl ester of phosphoric acid. It has a role as a mouse metabolite. It derives from a phosphoric acid.	CCOP(=O)(O)OCC
78319901	The molecule is a member of the class of pyrazolopyrimidines that is 1H-pyrazolo[3,4-b]pyrimidine which is substituted by a 1-methyl-1,3-dioxol-5-yl group at position 3 and by a 6-cyclopropyl-2-(pyridin-4-yl)quinolin-4-yl group at position 4. It is an inhibitor of Src family kinase. It has a role as an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor, an Aurora kinase inhibitor, an antineoplastic agent and an apoptosis inducer. It is a pyrazolopyrimidine, a member of pyridines, a member of quinolines, a dioxol, a cyclopropanecarboxamide and a tertiary amino compound.	C[C@@H]1CN(C[C@@H](O1)C)C2=NC=NC(=C2)C3=NNC4=C3C=C(C=C4)OC5(CC5)C
70679179	The molecule is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 16 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.	CCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCC(C)C)O)O
71581143	The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (15Z,18Z,21Z,24Z)-triacontatetraenoic acid. It is an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It derives from a (15Z,18Z,21Z,24Z)-triacontatetraenoic acid. It is a conjugate acid of a (15Z,18Z,21Z,24Z)-triacontatetraenoyl-CoA(4-).	CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
21635054	The molecule is an organic cation that is the conjugate acid of cocaine, arising from protonation of the tertiary amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a cocaine.	C[NH+]1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)C3=CC=CC=C3)C(=O)OC
516951	The molecule is a potassium salt of phosphoric acid (molar ratio 1:1). It has a role as a fertilizer. It contains a dihydrogenphosphate.	OP(=O)(O)[O-].[K+]
118797923	The molecule is a 1-phosphatidyl-1D-myo-inositol in which the phosphatidyl acyl groups at positions 1 and 2 are specifed as (6Z,9Z,12Z)-octadecatrienoyl and hexadecanoyl respectively. It has a role as a mouse metabolite. It derives from a gamma-linolenic acid and a hexadecanoic acid.	CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC)COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O
44244678	The molecule is a cardiolipin in which all four of the phosphatidyl acyl groups are specified as hexadecanoyl (pamitoyl). It has a role as a Mycoplasma genitalium metabolite. It derives from a hexadecanoic acid. It is a conjugate acid of a 12-aminolauroyl tripalmitoyl cardiolipin(2-).	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCN)OC(=O)CCCCCCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCCCC
52951892	The molecule is a limonoid that is 17-epiazadiradione substituted by a hydroxy group at position 16. Isolated from Azadirachta indica, it exhibits antineoplastic activity. It has a role as a metabolite and a plant metabolite. It is an acetate ester, a cyclic terpene ketone, a member of furans, a limonoid, a tetracyclic triterpenoid, a tertiary alcohol and a tertiary alpha-hydroxy ketone. It derives from a 17-epiazadiradione.	CC(=O)O[C@@H]1C[C@@H]2[C@](C=CC(=O)C2(C)C)([C@@H]3[C@@]1(C4=CC(=O)[C@]([C@@]4(CC3)C)(C5=COC=C5)O)C)C
131708343	The molecule is an L-isoleucine derivative resulting from the formal condensation of the carboxy group of (3R)-jasmonic acid with the amino group of L-isoleucine. It is a N-acyl-L-alpha-amino acid, a L-isoleucine derivative, a fatty amide and a homoallylic alcohol. It is a conjugate acid of a N-[(3R)-jasmonyl]-L-isoleucinate.	CC/C=C\\CC1[C@H](CCC1=O)CC(=O)N[C@@H]([C@@H](C)CC)C(=O)O
9832292	The molecule is a fumarate salt prepared from (S,S)-formoterol by reaction of one molecule of fumaric acid for every two molecules of (S,S)-formoterol. It has a role as a beta-adrenergic agonist and a bronchodilator agent. It contains a (S,S)-formoterol(1+). It is an enantiomer of an arformoterol fumarate.	C[C@@H](CC1=CC=C(C=C1)OC)NC[C@H](C2=CC(=C(C=C2)O)NC=O)O.C[C@@H](CC1=CC=C(C=C1)OC)NC[C@H](C2=CC(=C(C=C2)O)NC=O)O.C(=C/C(=O)O)\\C(=O)O
637568	The molecule is a diester obtained by the formal condensation of fumaric acid with methanol. It has a role as a metabolite and an allergen. It derives from a fumaric acid.	COC(=O)/C=C/C(=O)OC
91825739	The molecule is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of 3-hydroxydecanoyl-CoA; major species at pH 7.3. It is a 3-hydroxy fatty acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a 3-hydroxydecanoyl-CoA.	CCCCCCCC(CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)O
6928499	The molecule is an N-acyl-L-alpha-amino acid anion that is the conjugate base of N-acetyl-L-phenylalanine, arising from the deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a N-acetyl-L-phenylalanine. It is an enantiomer of a N-acetyl-D-phenylalaninate.	CC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)[O-]
52931145	The molecule is a sphingomyelin 36:2 in which the fatty acyl and sphingoid portions are specified as oleoyl and sphingosine respectively. It has a role as a mouse metabolite. It derives from an oleic acid and a sphingosine.	CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCC/C=C\\CCCCCC)O
86278053	The molecule is a quaternary ammonium ion that is (14R)-N-methylcanadine in which the hydrogen at position 13 is substituted by a hydroxy group. It has a role as a plant metabolite. It is a quaternary ammonium ion, an organic hydroxy compound, an alkaloid, a cyclic acetal and an organic heteropentacyclic compound. It derives from a (14R)-N-methylcanadine.	C[N+]12CCC3=CC4=C(C(=C3[C@@H]1[C@H](C5=C(C2)C(=C(C=C5)OC)OC)O)O)OCO4
129320431	The molecule is a germacrane sesquiterpenoid derived from germacrane by dehydrogenation between the 1-10 and 4-5 positions as well as hydroxylation at position 6. It is a germacrane sesquiterpenoid and a secondary alcohol.	C/C/1=C\\CC/C(=C/[C@H]([C@H](CC1)C(C)C)O)/C
3378093	The molecule is a member of the class of benzamides obtained by formal condensation of the carboxy group of 2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)biphenyl-4-carboxylic acid and the anilino group of 4-methoxy-3-(4-methylpiperazin-1-yl)aniline. Selective 5-HT1B receptor antagonist (pKi = 8.2). Displays >60-fold selectivity over 5-HT1D, 5-HT1A, 5-HT1E, 5-HT1F, 5-HT2A and 5-HT2C receptors in radioligand binding and functional assays. Centrally active following oral administration. It is a N-arylpiperazine, a N-alkylpiperazine, a 1,2,4-oxadiazole, a ring assembly and a member of benzamides. It is a conjugate base of a SB 224289(1+).	CC1=C(C=CC(=C1)C2=NOC(=N2)C)C3=CC=C(C=C3)C(=O)N4CCC5=CC6=C(C=C54)C7(CCN(CC7)C)CO6
5282161	The molecule is an anthocyanin cation consisting of cyanidin(1+) having a 6-O-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-beta-D-glucosyl residue attached at the 3-hydroxy position and a 6-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucosyl residue attached at the 5-hydroxy position. It is an anthocyanin cation, a beta-D-glucoside and a cinnamate ester. It derives from a cyanidin cation. It is a conjugate acid of a petunidin betaine.	C1=CC(=CC=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)/C=C/C6=CC(=C(C=C6)O)O)O)O)O)O
70678630	The molecule is the alpha-amino-acid cation formed from carboxynorspermidine by zwitterion formation between the carboxy and alpha-amino groups and protonation of the nitrogen atoms at positions 5 and 9; the major structure of carboxynorspermidine at pH 7.3. It is a conjugate acid of a carboxynorspermidine.	C(C[NH3+])C[NH2+]CC[C@@H](C(=O)[O-])[NH3+]
91828267	The molecule is an N-acylglycinate that is the conjugate base of N-hexacosanoylglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a N-hexacosanoylglycine.	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NCC(=O)[O-]
3406	The molecule is a member of the class of pyrazines that is pyrazine with a methyl group substituent at position 2. It has a role as a flavouring agent and a plant metabolite. It is a member of pyrazines and an aromatic amide.	CC1=CNN=C1
5362065	The molecule is a second generation cephalosporin antibiotic with 3-vinyl and [(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxy)ethylidene]amino side groups at positions 3 and 7, respectively, of the cephem skeleton. It is a cephalosporin and a carboxylic acid.	C=CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=N\\OCC(=O)O)/C3=CSC(=N3)N)SC1)C(=O)O
132282507	The molecule is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#9, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#9.	C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCC(=O)[O-])O)O
24778485	The molecule is a 1-monoglyceride resulting from the formal condensation of the carboxy group of prostaglandin F2alpha with one of the primary hydroxy groups of glycerol. It is a prostaglandins Falpha, a 1-monoglyceride and a pentol. It derives from a prostaglandin F2alpha.	CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1C/C=C\\CCCC(=O)OCC(CO)O)O)O)O
132282499	The molecule is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#38, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#38.	C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCCCCCCCC(=O)[O-])O)O
6992022	The molecule is a carbohydrate acid anion that is the conjugate base of beta-D-galacturonic acid. It is a carbohydrate acid anion and a monocarboxylic acid anion. It is a conjugate base of a beta-D-galacturonic acid.	[C@@H]1([C@H]([C@H](O[C@H]([C@@H]1O)O)C(=O)[O-])O)O
146026592	The molecule is a 13 amino acid oligopeptide which is the ligand for the apelin receptor (also known as the APJ receptor). It exhibits hypotensive and neuroprotective effects, and may be a potential prognostic biomarker for acute ischemic stroke and multiple sclerosis. It has a role as an antihypertensive agent, a biomarker, an autophagy inhibitor, a neuroprotective agent and a human metabolite. It is a conjugate base of an apelin-12(3+).	CC(C)C[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](CCSC)C(=O)N3CCC[C@H]3C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(=O)N)N
9839519	The molecule is a fatty acid ester obtained by formal condensation of the carboxy group of octa-1,7-dienoic acid with the hydroxy group of 4-hydroxy-3-methoxybenzyl alcohol. It is a fatty acid ester, a member of phenols and an aromatic ether. It derives from a capsaicin.	CC(C)/C=C/CCCCC(=O)OCC1=CC(=C(C=C1)O)OC
5497105	The molecule is an organophosphate oxoanion that is the trianion obtained by removal of the three protons from the diphosphate group of 2-trans,6-trans,10-trans-geranylgeranyl diphosphate. It has a role as a human metabolite. It is a conjugate base of a 2-trans,6-trans,10-trans-geranylgeranyl diphosphate.	CC(=CCC/C(=C/CC/C(=C/CC/C(=C/COP(=O)([O-])OP(=O)([O-])[O-])/C)/C)/C)C
23656876	The molecule is an N-sulfonylurea obtained by formal condensation of [(4-hydroxy-3-methylphenyl)amino]pyridine-3-sulfonic acid with the free amino group of N-isopropylurea. It is a N-sulfonylurea, an aminopyridine, a secondary amino compound and a member of benzyl alcohols. It derives from a 4-aminopyridine and a N-isopropylurea.	CC1=C(C=CC(=C1)NC2=C(C=NC=C2)S(=O)(=O)NC(=O)NC(C)C)O
70678703	The molecule is a dihydroxyflavone that is flavone substituted by hydroxy groups at positions 2' and 4', a methoxy group at position 7, a prenyl group at position 3 and a (1E)-3-methylbut-1-enyl group at position 6. Isolated from Artocarpus heterophyllus and Artocarpus integrifolia, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a dihydroxyflavone and a monomethoxyflavone.	CC(C)/C=C/C1=C(C=C2C(=C1O)C(=O)C3=C(O2)C4=C(C=C(C=C4)O)OC(C3)C(=C)C)OC
123131535	The molecule is an L-polyhomomethionine zwitterion obtained by transfer of a proton from the carboxy to the amino group of hexahomomethionine; major species at pH 7.3. It is a L-polyhomomethionine zwitterion and a hexahomomethionine zwitterion. It is a tautomer of a hexahomomethionine.	CSCCCCCCCC[C@@H](C(=O)[O-])[NH3+]
23462646	The molecule is a monocarboxylic acid anion that is the conjugate base of but-3-ynoic acid, arising from deprotonation of the carboxy group. It is a conjugate base of a but-3-ynoic acid.	C#CCC(=O)[O-]
24778949	The molecule is a phosphatidylcholine 38:6 in which the acyl groups specified at positions 1 and 2 are (9Z)-octadecenoyl and (5Z,8Z,11Z,14Z,17Z)-eicosapentaenoyl respectively. It derives from an all-cis-5,8,11,14,17-icosapentaenoic acid and an oleic acid.	CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC
54692919	The molecule is a 3,4-dihydroxy-5-polyprenylbenzoate in which the polyprenyl chain contains 6 prenyl units; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 3-(all-trans-hexaprenyl)-4,5-dihydroxybenzoic acid.	CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C(=CC(=C1)C(=O)O)O)[O-])/C)/C)/C)/C)/C)C
25886395	The molecule is a thromboxane anion that is the conjugate base of thromboxane B1, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a thromboxane B1.	CCCCC[C@@H](/C=C/[C@@H]1[C@H]([C@H](CC(=O)O1)O)C/C=C\\CCCC(=O)[O-])O
91825600	The molecule is zwitterionic form of glutamine hydroxamate arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a tautomer of a glutamine hydroxamate.	C(CC(=O)NO)[C@@H](C(=O)[O-])[NH3+]
122198259	The molecule is an icosanoid anion that is the conjugate base of (6Z,8E,10E,14Z,16E,18R)-5,12,18-trihydroxyicosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy fatty acid anion and an icosanoid anion. It is a conjugate base of a (6Z,8E,10E,14Z,16E,18R)-5,12,18-trihydroxyicosapentaenoic acid.	CC[C@H](/C=C/C=C\\CC(/C=C/C=C/C=C\\C(CCCC(=O)[O-])O)O)O
118796935	The molecule is a cyclitol phosphate that is validamine carrying a single monophosphate substituent at position 7. It is an amino cyclitol and a cyclitol phosphate. It derives from a validamine. It is a conjugate acid of a validamine 7-phosphate(1-).	C1[C@@H]([C@H]([C@@H]([C@H]([C@H]1N)O)O)O)COP(=O)(O)O
785072	The molecule is a nitrile that is acrylic acid in which the olefinic hydrogen at position 3 is replaced by a 4-cyanophenyl group. It has a role as a plant metabolite. It is a member of cinnamic acids, a nitrile and an olefinic compound.	C1=CC=C(C(=C1)/C=C/C(=O)O)C#N
86289624	The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (9Z,12Z)-tetradecadienoic acid. It is a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate base of a (9Z,12Z)-tetradecadienoyl-CoA(4-).	C/C=C\\C/C=C\\CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
45480652	The molecule is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of 1-(5-phospho-beta-D-ribosyl)-5'-AMP; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 1-(5-phospho-beta-D-ribosyl)-5'-AMP.	C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])[O-])O)O)N=CN(C2=N)[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)([O-])[O-])O)O
118796879	The molecule is a hydroxydocosahexaenoate that is the conjugate base of 14-HDoHE, arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a hydroxydocosahexaenoate and a hydroxy polyunsaturated fatty acid anion. It is a conjugate base of a 14-HDoHE.	CC/C=C\\C/C=C\\CC(/C=C/C=C\\C/C=C\\C/C=C\\CCC(=O)[O-])O
442621	The molecule is a trimethoxyflavone that is the 3,6,3'-trimethyl ether derivative of quercetagetin. It has a role as a plant metabolite. It is a trihydroxyflavone and a trimethoxyflavone. It derives from a quercetagetin.	COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)O)O)OC)O
10236	The molecule is a member of the class of tetralins that is 1,2,3,4-tetralone in which water has been added to the keto groups at positions 2 and 3. It has a role as an antibacterial agent, an antipsoriatic and a topoisomerase inhibitor. It is a member of tetralins and a ketone hydrate.	C1=CC=C2C(=C1)C(=O)C(C2=O)(O)O
16062700	The molecule is an amino trisaccharide that is 2-acetamido-2-deoxy-beta-D-glucopyranose in which the hydroxy groups at positions 3 and 4 have been converted into the corresponding beta-D-galactopyranosyl derivatives. It is an amino trisaccharide, a member of acetamides and a beta-D-galactoside. It derives from a N-acetyl-beta-D-glucosamine and a beta-D-Galp-(1->4)-beta-D-GlcpNAc.	CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@H](OC([C@@H]2O)O)CO)O)CO)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O
91972223	The molecule is a C76 alpha-mycolate having a C52 meromycolic chain with two cis cyclopropyl functions and a saturated C24 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is an an alpha-mycolate and a hydroxy fatty acid anion. It is a conjugate base of a (2R)-2-[(1R)-1-hydroxy-18-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}octadecyl]tetracosanoic acid.	CCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC2CC2CCCCCCCCCCCCCCCCCC)O)C(=O)[O-]
152657	The molecule is a member of the class of imidazoles that is L-histidine in which the carboxy group has undergone formal redution to give the corrresponding aldehyde. It is an aldehyde, a member of imidazoles and a non-proteinogenic L-alpha-amino acid. It derives from a L-histidine.	C1=C(NC=N1)C[C@@H](C=O)N
3033895	The molecule is an oxidized luciferin in which the imidazopyrazine skeleton is substituted with an oxo group at C-4 and a 3-(trimethylammonioxy)propyl group at C-3. It has a role as a member of oxidized luciferins. It is an imidazopyrazine, an oxacycle and a tertiary amine oxide.	CC/C(=C(\\C1=CC=CC=C1)/C2=CC=C(C=C2)OCC[N+](C)(C)[O-])/C3=CC=CC=C3
56597213	The molecule is a dimethoxybenzene that is 2,6-dimethoxyphenol substituted by a 3-(2-hydroxy-4-methoxyphenyl)propyl group at position 3. It has been isolated from the stems of Combretum griffithii and has been shown to exhibit anticancer activity. It has a role as a metabolite, an antimycobacterial drug, an antineoplastic agent and a plant metabolite. It is a dimethoxybenzene and a polyphenol.	COC1=CC(=C(C=C1CCCC2=CC(=C(C=C2)O)OC)OC)O
102571770	The molecule is a HPETE anion that is the conjugate base of 5-HPETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 5-HPETE.	CCCCC/C=C\\C/C=C\\C/C=C\\C=C\\C(CCCC(=O)[O-])OO
7084	The molecule is an organic cation that is phenothiazin-5-ium substituted by amino and methyl groups at positions 3 and 7 respectively. The chloride salt is the histological dye 'tolonium blue'.	CC1=CC2=C(C=C1N)SC3=CC(=[N+](C)C)C=CC3=N2
122724	The molecule is a pentacyclic triterpenoid that is a bisnortriterpene isolated from Salacia madagascariensis and exhibits antileishmanial and antileukemic activities. It has a role as a metabolite and an antileishmanial agent. It is a member of quinomethanes, a pentacyclic triterpenoid, an enone, a hydroxy monocarboxylic acid and an enol.	CC1=C(C(=O)C=C2C1=CC=C3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4C[C@](CC5)(C)C(=O)O)C)C)C)C)O
1136	The molecule is a member of the class of 1,3-thiazoles that is thiazole substituted by a methyl group at position 4 and a 2-hydroxyethyl group at position 5. It is a metabolite isolated from the mold Aspergillus fumigatus. It has a role as an Aspergillus metabolite. It is a member of 1,3-thiazoles, a primary alcohol and a tertiary amino compound.	CC1=C(SC=N1)CCO
53356709	The molecule is a mannopentaose comprised of a chain of four alpha-D-mannose residues linked (1->2), (1->2) and (1->6), with a further D-mannose residue linked (1->6) to the mannose residue at the reducing end. It has a role as an epitope.	C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@@H]([C@H](O2)O[C@H]3[C@H]([C@@H]([C@H](O[C@@H]3O[C@H]4[C@H]([C@@H]([C@H](OC4O)CO)O)O)CO)O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)O
129626681	The molecule is a steroid acid anion that is the conjugate base of pyridinestrone-3-carboxylic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a pyridinestrone-3-carboxylic acid.	C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=N4)C(=O)[O-]
424	The molecule is an alpha-amino acid that is butanoic acid substituted by a carboxymethyl group at position 2 and an amino group at position 4. It has a role as a fundamental metabolite. It is an alpha-amino acid and a C4-dicarboxylic acid. It is a conjugate acid of an aspartate(1-) and an aspartate.	C(C(C(=O)O)N)C(=O)O
70698213	The molecule is a tirucallane triterpenoid that is (13alpha,14beta,17alpha,20S,23R)-21,23-epoxylanosta-7,24-diene substituted by an oxo group at position 3. It has been isolated from the stem and stem barks of Cornus walteri. It has a role as a plant metabolite. It is a tirucallane triterpenoid, a cyclic terpene ketone and a member of oxolanes.	CC(=C[C@H]1C[C@H](CO1)[C@@H]2CC[C@]3([C@]2(CC[C@H]4C3=CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)C)C
91972198	The molecule is a lipid A where the free primary hydroxy group of lipid A has a branched decasaccharide attached. It is a member of lipid As and a dodecanoate ester. It is a conjugate acid of a galactosyl-(glucosyl)4-(heptosyl)3-(KDO)2-lipid A-bisphosphate(12-).	CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)(O)O)CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)[C@H](CO)O)OP(=O)(O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)[C@H](CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)[C@H](CO)O)O)O)O)O)OP(=O)(O)O)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O)O[C@@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO)O)O)O)O)O)O)O)O)O)O)O[C@@]1(C[C@H]([C@H]([C@H](O1)[C@@H](CO)O)O)O)C(=O)O)C(=O)O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC
39800	The molecule is a member of the class of 1,2-thiazole that is 1,2-thiazol-3-one substituted on the nitrogen (position 2) by a methyl group. A fungicide used for the control of powdery mildew, scab and other fungal pathogens on a range of crops. It has a role as an antifungal agrochemical. It is a member of 1,2-thiazoles and a methyl ester.	CN1C(=O)C=CS1
5487785	The molecule is a member of the class of 7-hydroxyisoflavones that is 5,7-dihydroxyisoflavone substituted by methoxy groups at positions 6 and 8. It has been isolated from the stems of Erythrina latissima. It has a role as a plant metabolite. It is a member of 7-hydroxyisoflavones, a member of 4'-methoxyisoflavones and a hydroxyisoflavone. It derives from a 5,7-dihydroxyisoflavone.	COC1=C(C(=C2C(=C1)OC=C(C2=O)C3=CC=C(C=C3)O)O)OC
448825	The molecule is a 2,3-dihydro-3-hydroxyanthranilic acid in which the stereocentre attached to the amino group has S-configuration, whilst that attached to the hydroxy group has S-configuration. It is an enantiomer of a (2R,3R)-2,3-dihydro-3-hydroxyanthranilic acid. It is a tautomer of a (2S,3S)-2,3-dihydro-3-hydroxyanthranilic acid zwitterion.	C1=C[C@@H]([C@H](C(=C1)C(=O)O)N)O
7058168	The molecule is a nucleoside triphosphate(4-) obtained by global deprotonation of the triphosphate OH groups of uridine 5'-triphosphate (UTP); major species present at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an UTP.	C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O)O
90658768	The molecule is a hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (9Z,12R)-12-hydroxyoctadec-9-enoic acid. It is a hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of a (9Z,12R)-12-hydroxyoctadec-9-enoyl-CoA(4-).	CCCCCC[C@H](C/C=C\\CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O
16722131	The molecule is a carboxylic ester obtained by formal condensation between 3-(2,2-dichlorocyclopropyl)propanoic acid and (2-phenoxyphenyl)(cyano)methanol. It has a role as a pyrethroid ester insecticide, a pyrethroid ester acaricide, an agrochemical, an ectoparasiticide and a scabicide. It is an aromatic ether, a nitrile, a member of cyclopropanes and a carboxylic ester. It derives from a 3-(2,2-dichlorocyclopropyl)propanoic acid.	C1C(C1(Cl)Cl)(C2=CC=CC=C2)C(=O)OC(C#N)C3=CC(=CC=C3)OC4=CC=CC=C4
70698140	The molecule is a kaempferol O-glucoside that is kaempferol attached to a beta-D-glucopyranosyl residue at position 3 and a alpha-L-rhamnopyranosyl residue at position 7 via glycosidic linkages. Isolated from the aerial parts of Vicia faba and Lotus edulis, it exhibits inhibitory activity against topoisomerase I and II. It has a role as a metabolite, an EC 5.99.1.2 (DNA topoisomerase) inhibitor, an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor and a plant metabolite. It is a kaempferol O-glucoside, an alpha-L-rhamnoside, a beta-D-glucoside, a dihydroxyflavone and a monosaccharide derivative. It derives from a kaempferol.	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@H]4[C@@H]([C@](CO4)(CO)O)O)C5=CC=C(C=C5)O)O)O)O)O
181976	The molecule is a dicarboxylic acid that is succinic acid substituted by a hydroxy group at position 3. It is a dicarboxylic acid, a 3-hydroxy carboxylic acid and a 2-hydroxydicarboxylic acid. It derives from a succinic acid.	C(C(CC(=O)O)O)C(=O)O
5460269	The molecule is a (2S)-2-hydroxy monocarboxylic acid anion that is the conjugate base of (S)-mandelic acid, obtained by deprotonation of the carboxy group. It is a (2S)-2-hydroxy monocarboxylic acid anion and a mandelate. It is a conjugate base of a (S)-mandelic acid. It is an enantiomer of a (R)-mandelate.	C1=CC=C(C=C1)[C@H](C(=O)[O-])O
56927955	The molecule is a member of the class of oxepanones that is 7-methyloxepan-2-one carrying additional hydroxy and isopropenyl substituents at positions 4 and 7 respectively. It is a tertiary alcohol and a member of oxepanones.	CC(=C)C1CCC(OC(=O)C1)(C)O
439943	The molecule is an iminodicarboxylic acid that is the 2,2'-imino derivative of dipropanoic acid. It derives from a dipropanoic acid. It is a conjugate acid of a 2,2'-iminodipropanoate(1-).	CC(C(=O)O)NC(C)C(=O)O
91861950	The molecule is an amino disaccharide consisting of D-galactopyranose having an N-acetyl-alpha-D-galactosaminyl residue attached at the 6-position. It is an amino disaccharide and a glycosylgalactose derivative.	CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1OC[C@@H]2[C@@H]([C@@H]([C@H](C(O2)O)O)O)O)CO)O)O
9543333	The molecule is an omega-carboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with one of the carboxy groups of adipic acid. It has a role as a mouse metabolite. It derives from an adipic acid. It is a conjugate acid of an adipoyl-CoA(5-).	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CCCCC(=O)O)O
25002956	The molecule is a C-glycosyl compound that is the 6-O-methyl derivative of isoscoparin. It has a role as a metabolite. It is a dihydroxyflavone, a monomethoxyflavone, a C-glycosyl compound and a monosaccharide derivative. It derives from an isoscoparin.	COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
125	The molecule is a hydroxybenzyl alcohol that is phenol substituted by a hydroxymethyl group at position 4. It has a role as an antioxidant and a protective agent. It is a member of phenols and a hydroxybenzyl alcohol.	C1=CC(=CC=C1CO)O
6440615	The molecule is an enamide obtained by formal condensation of the carboxy group of (2E,6E,8Z,10E)-2-methyl-12-oxododeca-2,6,8,10-tetraenoic acid with the amino group of 2-methylpropanamine. It has a role as a plant metabolite and an EC 2.3.1.26 (sterol O-acyltransferase) inhibitor. It is an enamide, a secondary carboxamide and an oxo fatty acid.	C/C=C/C=C/C=C\\CC/C=C/C=C/C(=O)NCC(C)C
21676217	The molecule is a hydroxyisoflavone that is 8-hydroxyisoflavone substituted by a 2-O-(alpha-L-arabinofuranosyl)-beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It is a hydroxyisoflavone, a glycosyloxyisoflavone and a C-glycosyl compound.	C1[C@@]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)C3=C(C=CC4=C3OC=C(C4=O)C5=CC=C(C=C5)O)O)O)O)O)O)(CO)O
49852321	The molecule is a carbohydrate acid anion arising from deprotonation of the carboxy group of 2-dehydro-3-deoxy-D-fuconic acid; major species at pH 7.3. It is a conjugate base of a 2-dehydro-3-deoxy-D-fuconic acid.	C[C@H]([C@@H](CC(=O)C(=O)[O-])O)O
14452912	The molecule is an ultra-long-chain primary fatty alcohol that is octacosan-1-ol substituted by a methyl group at position 28. It derives from an octacosan-1-ol. It derives from a hydride of an octacosane.	CC(C)CCCCCCCCCCCCCCCCCCCCCCCCCCCO
91851695	The molecule is a mannotriose that is beta-D-mannopyranose in which the hydroxy groups at positions 2 and 3 have been converted into the corresponding alpha-D-mannopyranosyl and beta-D-galactopyranosyl derivatives, respectively.	C([C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O)O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)O
754	The molecule is a polymeric phosphate consisting of a poly(ethylene glycol) backbone with phosphate groups randomly distributed along the chain. It has a role as a bacterial metabolite. It is a polymeric phosphate and a homopolymer macromolecule. It is a conjugate acid of a poly(glycerol phosphate) macromolecule(2-).	C(C(COP(=O)(O)O)O)O
446156	The molecule is a member of the drug class known as statins, used primarily for lowering blood cholesterol and for preventing cardiovascular diseases. It has a role as an antioxidant. It is a member of pyridines, a member of monofluorobenzenes, a statin, a synthetic hydroxy fatty acid and a 3-hydroxy fatty acid. It is a conjugate acid of a cerivastatin(1-).	CC(C)C1=C(C(=C(C(=N1)C(C)C)COC)C2=CC=C(C=C2)F)/C=C/[C@H](C[C@H](CC(=O)O)O)O
11542064	The molecule is a 14-membered macrolide containing one epoxide, two enols, one enone and three methyl esters. Isolated from the fermentation broth of Streptomyces sp.MK929-43F1 It exhibits moderate activity against Gram-positive bacteria. It has a role as a metabolite, an antimicrobial agent and an antibacterial agent. It is an enol, an enone, a macrolide, a methyl ester and an epoxide.	CCCCC[C@H]1C[C@@H]2CCC[C@H](O2)C[C@H](C[C@@H]3C[C@H](C[C@@H](O3)CC(=O)O1)OC(=O)/C=C\\CCC4=COC(=N4)/C=C\\CNC(=O)OC)OC
1254	The molecule is a secondary alcohol that is cyclohexanol carrying an isopropyl substituent at position 2 and a methyl substituent at position 5. It has a role as a fragrance, a plant metabolite, a volatile oil component and an allergen. It derives from a hydride of a cyclohexane.	CC1CCC(C(C1)O)C(C)C
52922418	The molecule is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and (11Z)-octadecenoyl respectively. It has a role as a mouse metabolite. It derives from a cis-vaccenic acid and a hexadecanoic acid.	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC/C=C\\CCCCCCCC
52928634	The molecule is a 1,2-diacyl-sn-glycerol 3-phosphate in which the 1- and 2-acyl substituent are specified as oleoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It derives from an oleic acid and an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a 1-oleoyl-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl]-sn-glycero-3-phosphate(2-).	CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC
7098621	The molecule is a dipeptide zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-cysteinylglycine. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a tautomer of a L-cysteinylglycine.	C([C@@H](C(=O)NCC(=O)[O-])[NH3+])S
114629	The molecule is an L-5-monosubstituted hydantoin in which the substituent is specified as 2-(methylthio)ethyl. It has a role as an Escherichia coli metabolite. It derives from a L-methionine. It is a conjugate acid of a (S)-5-[2-(methylthio)ethyl]hydantoin(1-). It is an enantiomer of a (R)-5-[2-(methylthio)ethyl]hydantoin.	CSCC[C@@H]1C(=O)NC(=O)N1
71581128	The molecule is a wyosine phosphate that is 7-(3-amino-3-carboxypropyl)wyosine carrying a monophosphate group at position 5'. It is a wyosine phosphate, a nucleoside 5'-monophosphate and an amino dicarboxylic acid. It is a tautomer of a 7-(3-amino-3-carboxypropyl)wyosine 5'-monophosphate zwitterion.	CC1=C(N2C(=O)C3=C(N(C2=N1)C)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)O)CC[C@@H](C(=O)O)N
118987353	The molecule is an S-substituted glutathione(1-) obtained by deprotonation of the the two carboxy groups and protonation of the amino group of S-(2-methyl-1-oxobut-3-en-2-yl)-glutathione; major species at pH 7.3. It is a conjugate base of a S-(2-methyl-1-oxobut-3-en-2-yl)glutathione.	CC(C=C)(C=O)SC[C@@H](C(=O)NCC(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+]
25200461	The molecule is conjugate base of kievitone arising from deprotonation of the 7-hydroxy group. It is a conjugate base of a kievitone.	CC(=CCC1=C(C=C(C2=C1OCC(C2=O)C3=C(C=C(C=C3)O)O)O)[O-])C
71728374	The molecule is a 1-acyl-2-arachidonoyl-sn-glycero-3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-oleoyl-2-arachidonoyl-sn-glycero-3-phosphate. It is a conjugate base of a 1-oleoyl-2-arachidonoyl-sn-glycero-3-phosphate.	CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC
85519	The molecule is a acetate ester obtained by the formal condensation of the hydroxy group of 3-(methylthio)propionic acid with acetic acid. It has a role as a metabolite. It is an acetate ester and an organosulfur compound. It derives from a 3-(methylthio)propionic acid.	CC(=O)OCCCSC
51520636	The molecule is a 2-amino-Delta(2)-thiazoline-4-carboxylic acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of D-2-amino-Delta(2)-thiazoline-4-carboxylic acid. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a tautomer of a D-2-amino-Delta(2)-thiazoline-4-carboxylic acid.	C1[C@@H]([NH+]=C(S1)N)C(=O)[O-]
86289575	The molecule is a 1-alkyl-sn-glycero-3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-oleyl-sn-glycero-3-phosphate. It is a conjugate base of a 1-oleyl-sn-glycero-3-phosphate.	CCCCCCCC/C=C\\CCCCCCCCOC[C@H](COP(=O)([O-])[O-])O
86583463	The molecule is a 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxynervonic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a very long-chain fatty acid anion, a 2-hydroxy fatty acid anion and a hydroxy monounsaturated fatty acid anion. It derives from a (15Z)-tetracosenoate. It is a conjugate base of a 2-hydroxynervonic acid.	CCCCCCCC/C=C\\CCCCCCCCCCCCC(C(=O)[O-])O
14355116	The molecule is a member of the class of benzaldehydes that is salicylaldehyde substituted by a hydroxy group at position 4, a 3E-pent-3-en-1-yl group at position 2 and a 5-hydroxy-3-methylpent-3-en-1-yl group at position 5. It is isolated from the endophytic fungus, Geotrichum. It has a role as a metabolite, an antifungal agent and an antitubercular agent. It is a member of benzaldehydes and a member of phenols.	C/C=C/CCCCC1=C(C=C(C(=C1C=O)O)CC=C(C)C)O
10053416	The molecule is a 14-membered macrolide which is isolated from Streptomyces sp.MK929-43F1 and inhibits cell migration of human esophageal cancer EC17 cells and mouse melanona B16 cells. It has a role as a metabolite and an antineoplastic agent. It is a macrolide, a member of 1,3-thiazoles and a tertiary carboxamide.	C[C@H]1C[C@H](CC(=O)O[C@H](C/C(=C/C=C\\C(=O)O[C@@H](CC2=NC1=CS2)/C=C(\\C)/C=C/C(=C/CN(C)C)/C)/C)C)N
132282459	The molecule is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#25, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#25.	C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCC/C=C/C(=O)[O-])O)O
56844015	The molecule is a dipeptide consisting of glycyl-leucine having a 2,4-dichlorophenylacetyl group attached to the nitrogen of the glycine residue and a (1,3-dioxaborolan-2-yl)acetyl group attached to the leucine residue. It is a dipeptide, a dichlorobenzene, a dioxolane and a member of boronic acids.	B1(OC(=O)C(O1)(CC(=O)O)CC(=O)O)[C@H](CC(C)C)NC(=O)CNC(=O)C2=C(C=CC(=C2)Cl)Cl
1752	The molecule is a member of the class of phenols that is phenol substituted by a decyl group at position 4. It has a role as a plant metabolite.	CCCCCCCCCC1=CC=C(C=C1)O
62887	The molecule is the (1R,1'R,2R,2'R)-diastereoisomer of atracurium. Commercial preparations of atracurium are mixtures of 10 stereoisomers, of which cisatracurium generally constitutes about 15%. Cisatracurium is about 3 times more potent than the mixture of atracurium isomers as a neuromuscular blocking agent, and is used as a muscle relaxant for endotracheal intubation, to aid controlled ventilation, and in general anaesthesia. It has a role as a muscle relaxant and a nicotinic antagonist. It is a quaternary ammonium ion and an atracurium.	C[N@@+]1(CCC2=CC(=C(C=C2[C@H]1CC3=CC(=C(C=C3)OC)OC)OC)OC)CCC(=O)OCCCCCOC(=O)CC[N@+]4(CCC5=CC(=C(C=C5[C@H]4CC6=CC(=C(C=C6)OC)OC)OC)OC)C
14079	The molecule is a pyrrole carrying acetyl and methyl substituents at the 2- and 1-positions respectively. It is a member of pyrroles, a methyl ketone and an aromatic ketone.	CC(=O)C1=CC=CN1
9548624	The molecule is a hydroxy-alkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a 3-hydroxy-3-methyl-N-(sulfooxy)butanimidoyl group at the anomeric sulfur. It is a conjugate acid of a glucoconringiin(1-).	CC(C)(C/C(=N\\OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O
24793927	The molecule is an N-acylpiperidine obtained by formal condensation of the carboxy group of 5-(2-methoxyphenoxy)isoxazole-3-carboxylic acid with the secondary amino group of 4-(pyridin-4-yl)piperidine. It has a role as a P450 inhibitor. It is a N-acylpiperidine, an aromatic amide, an aromatic ether, a member of isoxazoles, a member of pyridines and a monomethoxybenzene.	COC1=CC(=CC=C1)OCC2=CC(=NO2)C(=O)N3CCC(CC3)C4=CC=NC=C4
9409	The molecule is an organic sodium salt that is the tetrasodium salt of 6,6'-{(3,3'-dimethyl[1,1'-biphenyl]-4,4'-diyl)bis[diazene-2,1-diyl]}bis(4-amino-5-hydroxynaphthalene-1,3-disulfonic acid). It has a role as a histological dye. It contains an Evans blue(4-).	CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=C(C=C3)C(=CC(=C4N)S(=O)(=O)[O-])S(=O)(=O)[O-])O)C)N=NC5=C(C6=C(C=C5)C(=CC(=C6N)S(=O)(=O)[O-])S(=O)(=O)[O-])O.[Na+].[Na+].[Na+].[Na+]
7518	The molecule is a member of the class of hydroxylamines that is N-hydroxybenzene substituted by a hydroxy group at position 2. It has a role as a bacterial metabolite.	C1=CC=C(C=C1)NO
86289672	The molecule is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (5R)-5-hydroxyhexanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (5R)-5-hydroxyhexanoic acid. It is a conjugate acid of an ascr#16(1-).	C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCC(=O)O)O)O
53297389	The molecule is a carboxylic ester that is the methyl ester of (1R,2R)-2-ethyl-2,5,7-trihydroxy-4,6,11-trioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylic acid. It has a role as a bacterial metabolite. It is a polyphenol, a tertiary alcohol, a tetracenomycin, a carbopolycyclic compound, a member of tetracenequinones, a methyl ester and a member of p-quinones. It is a conjugate acid of a nogalaviketone(1-).	C[C@@]1(CC(=O)C2=C(C3=C(C=C2[C@H]1C(=O)OC)C(=O)C4=C(C3=O)C(=CC=C4)O)O)O
91850119	The molecule is a glycosylglucose consisting of beta-L-fucopyranose and alpha-D-glucopyranose residues joined in sequence by a (1->6) glycosidic bond. It derives from a beta-L-fucose and an alpha-D-glucose.	C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O)O)O)O)O)O)O
129011071	The molecule is an 11beta-hydroxy steroid, a 3-oxo-Delta(4) steroid, a 7alpha-hydroxy steroid, a 12alpha-hydroxy steroid and a tertiary alpha-hydroxy ketone. It has a role as a human urinary metabolite. It derives from a hydride of a pregnane.	CC(=O)[C@]1([C@@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H](C4=CC(=O)CC[C@]34C)O)C)O)O
86290118	The molecule is a 3-{2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl hexadecanoate that is the (S)-enantiomer of paliperidone palmitate. It is an enantiomer of a (R)-paliperidone palmitate.	CCCCCCCCCCCCCCCC(=O)O[C@H]1CCCN2C1=NC(=C(C2=O)CCN3CCC(CC3)C4=NOC5=C4C=CC(=C5)F)C
166589	The molecule is a hydrate that is the monohydrate form of pramipexole hydrochloride. It has a role as an antiparkinson drug and a dopamine agonist. It contains a pramipexole hydrochloride.	CCCN[C@H]1CCC2=C(C1)SC(=N2)N.O.Cl.Cl
44575331	The molecule is the (R)-enantiomer of 2,6-dimethylheptyl sulfate. It has been isolated from Daphnia pulex. It is a conjugate base of a (2R)-2,6-dimethylheptyl hydrogen sulfate. It is an enantiomer of a (2S)-2,6-dimethylheptyl sulfate.	C[C@H](CCCC(C)C)COS(=O)(=O)[O-]
10477690	The molecule is a 17-oxo steroid that is 17-oxo-5beta,9beta,10alpha,13alpha-androsta-11,15-dieneandroxta-11,15-diene which is substituted by a hydroxy group at the 3beta position, methyl groups at the 4, 4, 8, 12, and 16 positions, a methoxycarbonyl group at position 14, and an oxo group at position 16. A farnesyltransferase inhibitor produced by Penicillium roqueforti, a filamentous fungus involved in the ripening of several kinds of blue cheeses. It has a role as an EC 2.5.1.58 (protein farnesyltransferase) inhibitor and a Penicillium metabolite. It is a 3beta-hydroxy steroid, a 17-oxo steroid, a 5beta steroid, a 14-methoxy steroid, an enol, an enone, a meroterpenoid and a methyl ester. It is a conjugate acid of an andrastin D(1-).	CC1=C[C@H]2[C@@]3(CCC(=O)C([C@H]3CC[C@@]2([C@]4([C@@]1(C(=C(C4=O)C)O)C)C(=O)OC)C)(C)C)C
49866400	The molecule is a nucleotide-amino acid that is the N(6)-L-threonylcarbamoyl derivative of 2-methylthioadenine 5'-monophosphate. It is a nucleotide-amino acid, a member of ureas, a L-threonine derivative and an aryl thiol. It derives from an adenosine 5'-monophosphate.	C[C@H]([C@@H](C(=O)O)NC(=O)NC1=C2C(=NC(=N1)SC)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)O
53355455	The molecule is a lignan with a dibenzocyclooctadiene skeleton isolated from Kadsura ananosma It has a role as a plant metabolite. It is an acetate ester, an aromatic ether, a lignan, an organic heterotetracyclic compound, an oxacycle and a butyrate ester.	CCCC(=O)O[C@@H]1[C@@H]([C@@H]([C@H](C2=CC(=C(C(=C2C3=C(C4=C(C=C13)OCO4)OC)OC)OC)OC)OC(=O)C)C)C
9802841	The molecule is a member of the class of quinazolines that is quinazoline which is substituted by a (2-hydroxy-6-chloropyridin-3-yl)carbamoyl group at position 2, a methoxy group at position 4, and a trifluoromethyl group at position 6. It is an insecticide from Dow AgroSciences LLC. It has a role as an insecticide. It is a member of quinazolines, a member of monochlorobenzenes, a member of phenols and a member of (trifluoromethyl)benzenes.	COC1=C2C(=C(C=C1)C(=O)N=C3C(=CN(C=C3Cl)O)Cl)C=CC(=N2)C(F)(F)F
5291	The molecule is a member of the class of biphenyls that is the carboxamide resulting from the formal condensation of the carboxy group of 4-[(4-methylpiperazin-1-yl)methyl]benzoic acid with the primary amino group of 4-methyl-N(3)-[4-(pyridin-3-yl)-pyrimidin-2-yl]benzene-1,3-diamine. It has a role as a tyrosine kinase inhibitor, an antineoplastic agent, an apoptosis inducer and an anticoronaviral agent. It is a N-alkylpiperazine, a member of pyrimidines, a member of pyridines, a member of biphenyls, an aromatic amide and a secondary carboxamide.	CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)C)NC4=NC=CC(=N4)C5=CN=CC=C5
11065764	The molecule is a sesquiterpene lactone obtained by formal dehydrogenation of the 4-methyl position of pentalenolactone. It has a role as a bacterial metabolite. It is a sesquiterpene lactone, an organic heterotricyclic compound, an oxabicycloalkane and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a pentalenolactone F(1-).	CC1(C[C@H]2C=C([C@H]3[C@]2(C1)[C@@]4(CO4)C(=O)OC3)C(=O)O)C
440405	The molecule is an amino disaccharide consisting of beta-D-galactopyranose and 2-acetamido-2-deoxy-beta-D-galactopyranose residues joined in sequence by a (1->3) glycosidic bond. It is an amino disaccharide and a member of acetamides. It derives from a beta-D-galactose and a N-acetyl-beta-D-galactosamine.	CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)CO)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O
122198227	The molecule is a glycoside that consists of a beta-1,3-linked nonaglucan backbone with a beta-1,6-glucodiaose branch at the 6-O-position of the nonaglucan central sugar unit and with a 2-aminoethoxy moiety at the reducing-end anomeric centre. It is a glycoside and an oligosaccharide derivative. It derives from a beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-[beta-D-Glc-(1->6)-beta-D-Glc-(1->6)-beta-D-Glc-(1->6)-beta-D-Glc-(1->6)-beta-D-Glc-(1->6)]-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc.	C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)O)O)O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O)O)O)O)O)O
9679	The molecule is a monocarboxylic acid amide that is 1H-imidazole-4-carboxamide which is substituted at position 5 by an aminomethyl group. It is a potent alkylating agent and antineoplastic agent, and has been used in the treatment of leukaemia, brain tumours, melanoma and other solid tumours. It has a role as an alkylating agent, a carcinogenic agent, an antineoplastic agent and a drug allergen. It is a member of imidazoles, a monocarboxylic acid amide and an aromatic amine.	C1=NC(=C(N1)C(=O)N)N
169569	The molecule is a hydrate that is the hexahydrate form of sodium phosphonoformate. It is used as an antiviral agent in the treatment of cytomegalovirus retinitis (CMV retinitis, an inflamation of the retina that can lead to blindness) and as an alternative to ganciclovir for AIDS patients who require concurrent antiretroviral therapy but are unable to tolerate ganciclovir due to haematological toxicity. It has a role as an antiviral drug. It contains a sodium phosphonoformate (anhydrous).	C(=O)([O-])P(=O)([O-])[O-].O.O.O.O.O.O.[Na+].[Na+].[Na+]
129011042	The molecule is a derivative of beta-D-galactose having a 3-O-sulfo-beta-D-glucuronosyl-(1->3)-methyl group attached at the 4-position. It is a carbohydrate acid derivative and an oligosaccharide sulfate. It derives from a beta-D-Galp-(1->4)-beta-D-GlcpA3S. It is a conjugate acid of a beta-D-GlcA3S-(1->3)-beta-D-Gal-OMe(2-).	CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)OS(=O)(=O)O)O)O
14490	The molecule is a hydroxy fatty acid that is caproic (hexanoic) acid substituted by a hydroxy group at position 6. It is a medium-chain fatty acid and an omega-hydroxy fatty acid. It derives from a hexanoic acid. It is a conjugate acid of a 6-hydroxyhexanoate.	C(CCC(=O)O)CCO
24892749	The molecule is a glycopolymer composed of a poly[glycerol dihydrogen phosphate] backbone which is randomly glycosylated by alpha-D-glucosyl residues at the secondary hydroxy positions. It is a conjugate acid of an O-(alpha-D-glucosyl) poly[glycerol dihydrogen phosphate(2-)].	C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC(COP(=O)(O)O)COP(=O)(O)OCC(CO)O)O)O)O)O
44593590	The molecule is a quassinoid that is picras-3-ene substituted by hydroxy groups at positions 1, 11, 12 and 16 and oxo groups at positions 2 and 10. Isolated from the ethanol extract of the stem of Brucea mollis, it exhibits cytotoxic activity. It has a role as a plant metabolite and an antineoplastic agent. It is a delta-lactone, a cyclic ether, an enone, an organic heteropentacyclic compound, a quassinoid, a secondary alcohol, a triol and a secondary alpha-hydroxy ketone. It derives from a hydride of a picrasane.	CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)O)(OC5)C)O)O)C)O
44237331	The molecule is a monocarboxylic acid anion that is the conjugate base of 16-feruloyloxypalmitic acid resulting from the deprotonation of the carboxy group. It is a conjugate base of a 16-feruloyloxypalmitic acid.	COC1=C(C=CC(=C1)/C=C/C(=O)OCCCCCCCCCCCCCCCC(=O)[O-])O
86289735	The molecule is a hydroxy monocarboxylic acid anion that is the conjugate base of monacolin L acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a monacolin L acid.	C[C@@H]1CC[C@@H]2[C@H]([C@H](C=CC2=C1)C)CC[C@H](C[C@H](CC(=O)[O-])O)O
3316	The molecule is a monocarboxylic acid amide that is benzamide substituted by a pentyloxy group at position 4. It has a role as a metabolite. It is a monocarboxylic acid amide and an aromatic ether. It derives from a benzamide.	CCCCCCOC1=CC=CC=C1C(=O)N
7009580	The molecule is a peptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Met-Ala. It is a tautomer of a Met-Ala.	C[C@@H](C(=O)[O-])NC(=O)[C@H](CCSC)[NH3+]
92751	The molecule is a pyrimidine ribonucleoside having 6-carboxyuracil as the nucleobase and a beta-D-ribofuranosyl residue at the 5'-position. It has a role as a human metabolite. It is a member of uridines and a pyrimidine ribonucleoside.	C1=C(N(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=O)O
28241	The molecule is a member of the class of acridines that is 1,2-dihydroacridine that is substituted by a chloro group at position 6, a methoxy group at position 3, and a 3-[bis(2-chloroethyl)amino]propyl group at position 2. It has a role as a mutagen. It is a member of acridines, a secondary amino compound, a monoamine molecular entity and an organochlorine compound. It is a conjugate base of an acridine half-mustard(2+).	COC1=CC2=C(C3=C(C=C(C=C3)Cl)N=C2C=C1)NCCCNCCCl
3085232	The molecule is a cationic heterocyclic fluorescent dye derived from a benzothiazole-alcaloid. It has a role as a fluorochrome and a histological dye. It is a benzothiazole, an iminium ion and an organic cation.	CC1=CC2=C(C=C1CSC(=[N+](C)C)N(C)C)N=C(S2)C3=CC=C(C=C3)N=NC4=CC=C(C=C4)C5=NC6=C(S5)C=C(C(=C6)CSC(=[N+](C)C)N(C)C)C
443588	The molecule is a pyochelin that has S-stereochemistry at the thioaminal centre; the diastereoisomer with R-stereochemistry at this centre is pyochelin III. Pseudomonas aeruginosa produces a mixture of pyochelin I (major) and pyochelin III (minor) via condensation of salicylic acid and two molecules of cysteine. The enantiomeric compounds, enant-pyochelin I and III, are produced by Pseudomonas fluorescens.	CN1[C@@H](CSC1[C@H]2CSC(=N2)C3=CC=CC=C3O)C(=O)O
5320844	The molecule is a homoflavonoid glycoside that is ophioglonin attached to a beta-D-glucopyranosyl residue at position 4' via a glycosidic linkage. It has been isolated from Ophioglossum pedunculosum. It has a role as a metabolite and a plant metabolite. It is a beta-D-glucoside, a homoflavonoid glycoside, a hydroxy homoflavonoid and a monosaccharide derivative. It derives from an ophioglonin.	C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
439701	The molecule is a member of the class of indoles that is 1H-indole substituted by an acetyl group at position 3 and a hydroxy group at position 5. It is a member of indoles, a member of acetamides and a heteroaryl hydroxy compound.	CC(=O)N1C=C(C2=CC=CC=C21)O
10343070	The molecule is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3, 5 and 8, prenyl groups at positions 4 and 7 and a phenyl group at position 2. It is isolated from Cratoxylum Sumatranum and exhibits cytotoxicity towards the KB (human oral epidermoid) cancer cell line. It has a role as a metabolite and an antineoplastic agent. It is a polyphenol and a member of xanthones.	CC(=CCC1=C(C(=CC(=C1)C2=C(C(=O)C3=C(O2)C=C(C(=C3O)CC=C(C)C)O)O)O)O)C
3081355	The molecule is a pyrazole insecticide having an imidazol-1-ylmethyl group at the 1-position and a 3-(4-chloro-3-methylphenyl)-2-methylbut-1-en-4-yl group at the 4-position. It has a role as a pyrethroid ester insecticide. It is a member of pyrazoles and a member of monochlorobenzenes.	CC1=CC=C(C=C1)CN2C(=CC(=N2)C(=O)N[C@H]3[C@]4(CC[C@H](C4)C3(C)C)C)C5=CC(=C(C=C5)Cl)C
25203730	The molecule is a 2-acyl-4,6-diprenylphloroglucinol in which the acyl group is specified as isobutanoyl. It has a role as a plant metabolite.	CC(C)C(=O)C1=C(C(=C(C(=C1O)CC=C(C)C)O)CC=C(C)C)O
256420	The molecule is a methoxyflavone that is flavone substituted by methoxy groups at positions 5, 6, 7, 8, 3', 4' and 6'. It has a role as a plant metabolite. It derives from a flavone.	COC1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC)OC)OC
193962	The molecule is an aminopyrimidine that is pyrimidine-2-amine substituted at position 4 by a 4-cyanophenyl group and a 4-[(E)-2-cyanovinyl]-2,6-dimethylphenoxy group respectively. A HIV-1 nucleoside reverse transcriptase inhibitor with activity against various mutated HIV-1 strains. It has a role as an antiviral drug, a HIV-1 reverse transcriptase inhibitor and an EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor. It is an aminopyrimidine, a nitrile, an aromatic ether and an organobromine compound.	CC1=CC(=CC(=C1OC2=NC(=NC(=C2Br)N)NC3=CC=C(C=C3)C#N)C)C#N
131801258	The molecule is an inositol phosphophytoceramide(1-) obtained by deprotonation of the phosphate OH group of N-(2-hydroxyhexacosanoyl)phytosphingosine-1-phospho-(1D-myo-inositol); major species at pH 7.3. It is a conjugate base of a N-(2-hydroxyhexacosanoyl)phytosphingosine-1-phospho-(1D-myo-inositol).	CCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)O
86289131	The molecule is a 1-phosphatidyl-1D-myo-inositol 4,5-bisphosphate in which the phosphatidyl acyl groups at positions 1 and 2 are specified as stearoyl and oleoyl respectively. It derives from an octadecanoic acid and an oleic acid. It is a conjugate acid of a 1-stearoyl-2-oleoyl-sn-glycero-3-phospho-1D-myo-inositol 4,5-biphosphate(5-).	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)OP(=O)(O)O)OP(=O)(O)O)O)O)OC(=O)CCCCCCC/C=C\\CCCCCCCC
16724520	The molecule is an azo compound that is 1,2-dihydro-1,4-naphthoquinone bearing two methoxy substituents at positions 3 and 7 as well as a dimethylamino substituent at position 2. A fungicide first marketed in 1970, and used particularly in glasshouses to control powdery mildew, it is no longer approved for use within the European Union. It has a role as an antifungal agrochemical. It is a member of azobenzenes, a member of naphthalenes, an aromatic ether, a tertiary amino compound, an enamine and a heteroarene carbonyl compound.	COC1=CC=CC2=C1C3=C(C=CC=C3OC)N=N2
70679036	The molecule is a tripeptide composed of glycine, glycine and L-lysine residues joined in sequence. It has a role as a metabolite and a protective agent. It is a tautomer of a Gly-Gly-Lys zwitterion.	C(CCNC(=O)CNC(=O)CN)C[C@@H](C(=O)O)N
52947716	The molecule is an oligomycin with formula C44H72O10 that is oligomycin A in which the methyl substituent adjacent to the spirocyclic centre has been replaced by a hydrogen. It has a role as an antineoplastic agent, a nematicide and an EC 3.6.3.14 (H(+)-transporting two-sector ATPase) inhibitor. It is an oligomycin, a pentol and a tetrol.	CC[C@@H]\\1CC[C@H]2[C@H]([C@H]([C@@H]([C@]3(O2)CC[C@@H]([C@@H](O3)C[C@@H](C)O)C)C)OC(=O)/C=C/[C@@H]([C@H]([C@@H](C(=O)[C@@H]([C@H]([C@@H](C(=O)[C@]([C@H]([C@@H](C/C=C/C=C1)C)O)(C)O)C)O)C)C)O)C)C
51548329	The molecule is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of valerenic acid. It is a conjugate base of a valerenic acid.	C[C@@H]1CC[C@H](C2=C(CC[C@H]12)C)/C=C(\\C)/C(=O)[O-]
121225546	The molecule is a galactosylceramide sulfate(1-) in which the ceramide N-acyl group is specified as stearoyl. It is a conjugate base of a 1-(3-O-sulfo-beta-D-galactosyl)-N-stearoylsphingosine.	CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)OS(=O)(=O)[O-])O)[C@@H](/C=C/CCCCCCCCCCCCC)O
21125391	The molecule is a lignan with a dibenzocyclooctadiene skeleton isolated from Kadsura ananosma. It has a role as a plant metabolite. It is a benzoate ester, an aromatic ether, a lignan, an organic heterotetracyclic compound and an oxacycle.	C[C@H]1CC2=CC3=C(C(=C2C4=C(C5=C(C=C4[C@@H]([C@H]1C)OC(=O)C6=CC=CC=C6)OCO5)OC)OC)OCO3
441765	The molecule is an anthocyanin cation consisting of delphinidin with beta-D-glucosyl groups at the 3- and 5'-positions. It is a beta-D-glucoside and an anthocyanin cation. It derives from a delphinidin. It is a conjugate acid of a delphinidin-5-olate 3-O-(6''-O-methyl)-beta-D-glucoside-3'-O-beta-D-glucoside(1-).	COC1=CC(=CC(=C1O)OC)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
124202403	The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 8,9-epoxy-(5Z,11Z,14Z)-icosatrienoic acid. It is a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It derives from an 8,9-EET. It is a conjugate acid of an 8,9-epoxy-(5Z,11Z,14Z)-icosatrienoyl-CoA(4-).	CCCCC/C=C\\C/C=C\\CC1C(O1)C/C=C\\CCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O)O)O
136165269	The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate and carboxy groups of tatiopterin; major species at pH 7.3. It is an organophosphate oxoanion and an alpha-amino-acid anion. It is a conjugate base of a tatiopterin.	C[C@H](C1=CN=C2C(=N1)C(=O)NC(=N2)N)NC3=CC=C(C=C3)C[C@@H]([C@@H]([C@@H](CO[C@@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)([O-])O[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])O)O)O)O)O
102304306	The molecule is a member of the class of isocoumarins that is 1H-isochromen-1-one substituted by a 2-oxopropyl group at position 3 and by hydroxy groups at positions 6 and 8. It has a role as an Aspergillus metabolite. It is a member of isocoumarins, a member of phenols, a methyl ketone, a beta-diketone and a heptaketide.	CC(=O)CC1=CC2=CC(=CC(=C2C(=O)O1)O)O
357	The molecule is a cyclohexadiene that is cyclohexa-1,3-diene in which each of the hydrogens is substituted by chlorine. It is an organochlorine compound and a cyclohexadiene.	C1=C(C(C=C(C1Cl)Cl)Cl)Cl
13520	The molecule is the lithium salt of citric acid. It has a role as an antimanic drug. It is a lithium salt and a citrate salt. It contains a citrate(3-).	[Li+].[Li+].[Li+].C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O
10385447	The molecule is a ferulic acid consisting of 3,4-dihydroxy-trans-cinnamic acid bearing additional methoxy and [(2E)-3-(3,4-dimethoxyphenyl)-prop-2-enoyl] substituents at positions 3 and 5 respectively. It is a ferulic acid and a dimethoxybenzene. It derives from a trans-cinnamic acid.	COC1=CC(=CC(=C1O)/C(=C\\C2=CC(=C(C=C2)O)OC)/C(=O)O)/C=C/C(=O)O
52921817	The molecule is a very long-chain omega-3 fatty acid that is tetratriacontapentaenoic acid having six double bonds located at positions 17, 20, 23, 26, 29 and 32 (the 17Z,20Z,23Z,26Z,29Z,32Z-isomer). It is an omega-3 fatty acid and a hexacosanoic acid. It is a conjugate acid of a (17Z,20Z,23Z,26Z,29Z,32Z)-hexacosanoate.	CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCC(=O)O
71464612	The molecule is a tetrapeptide composed of two L-asparagine units and two L-serine units joined by peptide linkages. It has a role as a metabolite. It derives from a L-asparagine and a L-serine.	C1C[C@H](N(C1)C(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(=O)N)N)C(=O)N[C@@H](CO)C(=O)O
10368709	The molecule is a tetracyclic triterpenoid that is 4,9-cyclo-9,10-secocholesta-5,24-diene substituted by hydroxy groups at positions 1, 11 and 22 and a carboxy group at position 26. Isolated from the whole plants of Leucas urticifolia, it exhibits anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is a tetracyclic triterpenoid, a hydroxy monocarboxylic acid and a secondary alcohol.	C[C@]12CC[C@H](C([C@@H]1CC=C3C2=CC[C@]4([C@]3(C[C@H]([C@@H]4[C@@H](CCC(=C)C(C)(C)O)C(=O)O)O)C)C)(C)C)O
101602538	The molecule is a steroid sulfate that is the 7alpha-hydroxy derivative of sulfooxyithocholic acid. It is a steroid sulfate, a 7alpha-hydroxy steroid, a bile acid glycine conjugate, a 24-carbon steroid, a 12alpha-hydroxy steroid and a C24-steroid. It derives from a sulfooxyithocholic acid. It is a conjugate acid of a sulfooxyithocholate(2-).	C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)OS(=O)(=O)O)C)O)C
158899	The molecule is the N-benzoyl derivative of 4-hydroxyanthranilic acid. It derives from a 4-hydroxyanthranilic acid. It is a conjugate acid of a N-benzoyl-4-hydroxyanthranilate.	C1=CC=C(C=C1)C(=O)NC2=C(C=CC(=C2)O)C(=O)O
44191464	The molecule is a tetracyclic diterpenoid that is steviol in which the tertiary allylic hydroxy group has been converted to its beta-D-glucoside. It is a beta-D-glucoside, a monocarboxylic acid, a tetracyclic diterpenoid, a bridged compound and an ent-kaurane diterpenoid. It derives from a steviol. It is a conjugate acid of a steviol-17-beta-D-glucoside(1-).	C[C@@]1(CC[C@H]2C(=CC[C@@H]3[C@@]2(CCC[C@]3(C)C(=O)O)C)C1)CCO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
2723628	The molecule is a member of the class of barbiturates that is barbituric acid in which the hydrogen at position 5 is substituted by a sulfanyl group. It has a role as a metabolite and an allergen. It is a member of barbiturates and an aryl thiol. It derives from a barbituric acid.	C1C(=O)NC(=S)NC1=O
7257940	The molecule is a dicarboxylic acid dianion resuting from deprotonation of both carboxy groups of mesaconic acid. It has a role as a human metabolite and a plant metabolite. It derives from a fumarate(2-). It is a conjugate base of a mesaconic acid.	C/C(=C\\C(=O)[O-])/C(=O)[O-]
441586	The molecule is a member of the class of phenylacetamides obtained by formal condensation of the carboxy group of 4,4'-dimethoxybenzylamine with the amino group of N-methyl-N'-(4-methoxyphenyl)propane-1,3-diamine. A highly potent and selective inhibitor of soluble guanylate cyclase. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor, a soluble guanylate cyclase inhibitor and an antihypertensive agent. It is a member of phenylacetamides, a tertiary amino compound, an aromatic ether and a dimethoxybenzene.	CN(CCC1=CC=C(C=C1)OC)CC2=CC(=C(C=C2)OC)OC
18411366	The molecule is a phosphorus hydride consisting of a single pentavalent phosphorus covalently bound via single bonds to two nitrogens and via a double bond to an methylene group. It is a phosphorus hydride and a member of phosphazanes.	NP(=N)=N
70804	The molecule is a member of the class of tetralins that is tetralin which is substituted by a carboxy group at position 2. It is a member of tetralins and a monocarboxylic acid.	C1CCC2=C(C1)C=CC(=C2)C(=O)O
71581051	The molecule is an octadecatrienoyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of alpha-linolenoyl-CoA. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an alpha-linolenoyl-CoA.	CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O
74822	The molecule is a very long-chain primary fatty alcohol that is heptacosane in which a hydrogen attached to one of the terminal carbons is replaced by a hydroxy group. It has a role as a plant metabolite. It is a fatty alcohol 27:0 and a very long-chain primary fatty alcohol. It derives from a hydride of a heptacosane.	CCCCCCCCCCCCCCCCCCCCCCCCCCCO
24850702	The molecule is a pentacyclic triterpenoid that is the cinnamate ester obtained by the formal condensation of the carboxy group of trans-4-coumaric acid with the hydroxy group at position 3 of urs-12-en-28-oic acid. It is isolated from the leaves of Ilex asprella and exhibits significant toxicity against KB (epidermoid carcinoma of the nasopharynx) and RPMI-7951 (melanoma) cell lines. It has a role as a metabolite and an antineoplastic agent. It is a cinnamate ester, a hydroxy monocarboxylic acid, a pentacyclic triterpenoid and a member of phenols. It derives from a trans-4-coumaric acid and an urs-12-en-28-oic acid.	C[C@]12CC[C@@](C[C@H]1[C@@]3(CC=C4C(=CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)OC(=O)/C=C/C6=CC=C(C=C6)O)C)[C@]3(CC2)C)C)(C)C(=O)O
9543153	The molecule is the S-(3-oxoadipoyl) derivative of coenzyme A. It derives from an adipoyl-CoA and a 3-oxoadipic acid. It is a conjugate acid of a 3-oxoadipyl-CoA(5-).	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCC(=O)O)O
156228	The molecule is a monocarboxylic acid amide resulting from the formal condensation of the carboxy group of 1-methyl-2-(3,5-dichlorophenyl)-5-oxohexanoic acid with the amino group of cyclopropylamine. A contact fungicide, it blocks the growth of the fungal mycelium and inhibits the germination of fungal spores. It is used on fruit and vegetable crops affected by various fungal diseases. It is also used as a nematicide. It has a role as a nematicide and an antifungal agrochemical. It is a monocarboxylic acid amide, a cyclopropanecarboxamide, a dichlorobenzene, an oxo monocarboxylic acid and a secondary carboxamide.	CC1(CC1(C)C(=O)O)C(=O)NC2=CC(=CC(=C2)Cl)Cl
46173753	The molecule is an undecaprenyldiphospho-N-acetylmuramoyl peptide in which the peptide moiety is L-alanyl-D-gamma-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine. It is a conjugate acid of an undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine(2-).	C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@H](C(=O)O)N)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)O)C(=O)O)NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)CO)OP(=O)(O)OP(=O)(O)OC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)NC(=O)C
138911135	The molecule is a flavonoid oxoanion resulting from the deprotonation of the hydroxy groups at positions 5 and 7 of myricetin 3-O-[(6-O-trans-4-coumaroyl-beta-D-glucosyl)-(1->2)-alpha-L-rhamnoside]. The major species at pH 7.3. Identified in Fig. S21 of PMID:29967287. It is a conjugate base of a myricetin 3-O-[(6-O-trans-4-coumaroyl-beta-D-glucosyl)-(1->2)-alpha-L-rhamnoside].	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)[O-])O)C4=CC(=C(C(=C4)O)[O-])O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)/C=C/C6=CC=C(C=C6)O)O)O)O)O)O
71366338	The molecule is a diazo compound that is butane-1,4-diamine in which the two amino groups are replaced by a carboxymethyl and a 4-carbamoylbutyl group. It is used as a transition state analogue for the chorismate mutase enzyme. It has a role as an enzyme analogue. It is a diazo compound, a monocarboxylic acid and a N-acyl-gamma-aminobutyric acid.	C(CC(=O)NCCCN=[N+]=[N-])CC(=O)O
11160025	The molecule is a carbobicyclic compound and sesquiterpene that is 1,2,3,4,4a,5,6,7-octahydronaphthalene which is substituted by an isopropenyl group at position 3 and by methyl groups at positions 4a and 5 (the 3R,4aS,5R- diastereoisomer). It is a sesquiterpene, a carbobicyclic compound and a polycyclic olefin.	C[C@@H]1CCC=C2[C@@]1(C[C@@H](CC2)C(=C)C)C
86289357	The molecule is a primary ammonium ion resulting from the protonation of the amino group of hexadecylamine. The major species at pH 7.3. It is a primary ammonium ion and an ammonium ion derivative.	CCCCCCCCCCCCCCCCOC[C@H](CO)[NH3+]
50909834	The molecule is a peptide anion that is the conjugate base of L-alanyl-gamma-D-glutamyl-meso-diaminopimelic acid, arising from deprotonation of the three carboxy groups and protonation of both amino groups; major species at pH 7.3. It is a conjugate base of a L-alanyl-gamma-D-glutamyl-meso-diaminopimelic acid.	C[C@@H](C(=O)N[C@H](CCC(=O)N[C@H](CCC[C@@H](C(=O)[O-])[NH3+])C(=O)[O-])C(=O)[O-])[NH3+]
86289946	The molecule is an organic cation obtained by protonation of the four amino groups of caldopentamine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a caldopentamine.	C(C[NH3+])C[NH2+]CCC[NH2+]CCC[NH2+]CCCN
126456528	The molecule is a fatty acid ester obtained by formal condensation of the carboxy group of (9Z)-octadecenoic acid with the hydroxy group of 5-hydroxyoctadecanoic acid. It is a fatty acid ester and a monocarboxylic acid. It derives from an oleic acid and a 5-hydroxyoctadecanoic acid. It is a conjugate acid of a 5-[(9Z)-octadecenoyloxy]octadecanoate.	CCCCCCCCCCCCCC(CCCC(=O)O)OC(=O)CCCCCCC/C=C\\CCCCCCCC
45480577	The molecule is an amino tetrasaccharide and epitope consisting of L-glycero-alpha-D-manno-heptopyranose having a 2-acetamido-2-deoxy-alpha-D-glucosyl residue at the 2-position and a beta-D-galactosyl-(1->4)-beta-D-galactosyl moiety at the 3-position. It has a role as an epitope. It is an amino tetrasaccharide and a glucosamine oligosaccharide.	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@H]2[C@H]([C@@H]([C@H](O[C@@H]2O[C@H]3[C@@H]([C@H](O[C@@H]([C@H]3O)O)[C@H](CO)O)O)[C@H](CO)O)O)O)CO)O)O
92746	The molecule is a 3beta-sterol having a 5alpha-ergostane skeleton with a methylidene group at C-24. It has a role as a mouse metabolite and a Saccharomyces cerevisiae metabolite. It derives from a hydride of a 5alpha-ergostane.	C[C@H](CCC=C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C
11693711	The molecule is an aromatic ketone that is 2-trifluoromethylphenyl 1H-pyrazol-4-one in which the pyrazolyl group is substituted at positions 1 and 5 by methyl and hydroxy groups, respectively, and in which the trifluoromethylphenyl group is substituted at positions 2 and 3 by methyl and 4,5-dihydro-1,2-oxazol-3-yl groups, respectively. A potent inhibitor of 4-hydroxyphenylpyruvate dioxygenase (HPPD) that is rapily metabolised by corn to non-active substances, it is used as a herbicide for the treatment of broadleaf weeds. It has a role as a herbicide, an EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor, a xenobiotic, an environmental contaminant and a carotenoid biosynthesis inhibitor. It is a sulfone, a member of isoxazoles, an aromatic ketone and a pyrazolone.	CC1=C(C(=O)N(N1)C)C(=O)C2=C(C=C(C=C2)C(F)(F)F)S(=O)(=O)C
25202130	The molecule is a lipid A oxoanion arising from deprotonation of the carboxy and phosphate groups as well as protonation of the amino groups of L-alpha-D-Hep-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->6)-lipid A; major species at pH 7.3. It is a conjugate base of a heptosyl-(KDO)2-lipid A.	CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)([O-])O[C@@H]2[C@@H]([C@H]([C@H](CO2)[NH3+])O)O)CO[C@@]3(C[C@H]([C@H]([C@H](O3)[C@@H](CO)O)O)O[C@@]4(C[C@H]([C@H]([C@H](O4)[C@@H](CO)O)O)O)C(=O)[O-])C(=O)[O-])OC[C@@H]5[C@H]([C@@H]([C@H]([C@H](O5)OP(=O)([O-])O[C@@H]6[C@@H]([C@H]([C@H](CO6)[NH3+])O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC
45266521	The molecule is a (2R)-2-hydroxy monocarboxylic acid that is the indol-3-yl ester obtained by formal condensation of the carboxy group of indole-3-lactic acid with the hydroxy group of 4-hydroxybenzyl alcohol. It has a role as a plant metabolite, an antimicrobial agent and an EC 1.14.18.1 (tyrosinase) inhibitor. It is a (2R)-2-hydroxy monocarboxylic acid, an indol-3-yl ester, a member of hydroquinones and an aromatic ether. It derives from a propionic acid, an indole-3-lactic acid and a 4-hydroxybenzyl alcohol.	C1=CC=C(C=C1)COC2=CC3=C(C=C2)NC=C3C[C@H](C(=O)O)O
59768	The molecule is a beta-amino acid ester that is 3-{4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoic acid in which the amino group is protected as its methyl ester. It is a beta-amino acid ester, a secondary alcohol and a methyl ester.	CC(C)NCC(COC1=CC=C(C=C1)CCC(=O)OC)O
2097	The molecule is a monocarboxylic acid amide that is propionic acid substituted by a (2-methylprop-2-en-1-yl)nitrilo group at position 2 and a phenyl group at position 3. It is a metabolite of the herbicide propachlor. It has a role as a marine xenobiotic metabolite. It is a monocarboxylic acid amide and a monocarboxylic acid.	CC(C1=CC=C(C=C1)NCC(=C)C)C(=O)O
86290135	The molecule is a nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of 2''-O-acetyl-ADP-D-ribose; major species at pH 7.3. It is a conjugate base of a 2''-O-acetyl-ADP-D-ribose.	CC(=O)O[C@@H]1[C@@H]([C@H](OC1O)COP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O)O
6475988	The molecule is a benzoate ester obtained by the formal condensation of the carboxy group of 4,6-dihydroxy benzoic acid which is also substituted by a 8-hydroxyundecyl group at position 2 with the hydroxy group of 5-(8-hydroxyundecyl)benzene-1,3-diol. It is isolated from Cytonaema sp. and has anti-HIV-1 activity. It has a role as a metabolite and a HIV-1 integrase inhibitor. It is a benzoate ester, a member of resorcinols and a secondary alcohol.	CCC/C=C/CCCCCCC1=C(C(=CC(=C1)O)O)C(=O)OC(CCC)CCCCCCCC2=CC(=CC(=C2)O)O
25244549	The molecule is a phenolate anion that is the conjugate base of desmethylxanthohumol, obtained by deprotonation of the 1-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a desmethylxanthohumol.	CC(=CCC1=C(C(=C(C=C1O)O)C(=O)/C=C/C2=CC=C(C=C2)O)[O-])C
23725625	The molecule is a member of the class of quinolines that is 2-aminoquinoline in which the primary amino group is substituted by a 1-cyclopropyl-1-oxo-1,3-dihydro-2H-indol-2-yl group, the second amino group is substituted by a 2-(4-fluorobenzyl) group, and the piperidine nitrogen is substituted by a 2-{[4-(cyclopropylcarbonyl)piperazin-1-yl]methyl} group. It is an inhibitor of the fibroblast growth factor receptor (FGFR). It has a role as a fibroblast growth factor receptor antagonist. It is a member of quinolines, a member of piperazines, a N-acylpiperidine, an organofluorine compound, a member of cyclopropanes and an aromatic ketone.	C1CC1C(=O)N2CCN(CC2)C(=O)C3=C(C=CC(=C3)CC4=NNC(=O)C5=CC=CC=C54)F
65478	The molecule is an organic sodium salt that is the disodium salt of betamethasone phosphate. It has a role as an immunosuppressive agent and an anti-inflammatory agent. It contains a betamethasone phosphate(2-).	C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)COP(=O)([O-])[O-])O)C)O)F)C.[Na+].[Na+]
11234718	The molecule is a tripeptide composed of L-leucine, L-proline and L-tyrosine joined in sequence by peptide linkages. It derives from a L-leucine, a L-proline and a L-tyrosine.	CC(C)C[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)O)N
5282869	The molecule is a hydroperoxy polyunsaturated fatty acid that is (11Z,13E)-icosadienoic acid in which the hydroperoxy group is located at the 15S-position. It derives from an icosadienoic acid. It is a conjugate acid of a (15S)-hydroperoxy-(11Z,13E)-icosadienoate.	CCCCC[C@@H](/C=C/C=C\\CCCCCCCCCC(=O)O)OO
5281635	The molecule is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3 and 7. It has a role as a plant metabolite. It is a member of xanthones and a polyphenol.	C1=CC2=C(C=C1O)C(=O)C3=C(C=C(C=C3O2)O)O
5281604	The molecule is a monomethoxyflavone that is quercetin methylated at position 5. It has a role as a metabolite. It is a tetrahydroxyflavone and a monomethoxyflavone. It derives from a quercetin.	COC1=CC(=CC2=C1C(=O)C(=C(O2)C3=CC(=C(C=C3)O)O)O)O
440216	The molecule is a non-proteinogenic L-alpha-amino acid that is L-2-aminopent-4-enoic acid in which one of the hydrogens at position 4 is replaced by a chlorine. It is a non-proteinogenic L-alpha-amino acid, an organochlorine compound and an enamine. It is a tautomer of a L-2-amino-4-chloropent-4-enoic acid zwitterion.	C=C(C[C@@H](C(=O)O)N)Cl
91828252	The molecule is an iminium salt composed of 4-{(4-diethylamino)naphthalen-1-yl}[4-(diethylamino)phenyl]methylidene}-N,N-diethylcyclohexa-2,5-dien-1-iminium and chloride ions in a 1:1 ratio. It binds to nucleic acids and can be used in standardised staining techniques suitable for automated cell-pattern recognition. It has a role as a histological dye and a fluorochrome. It is an organic chloride salt and an iminium salt. It contains a victoria blue 4Y(1+).	CCN(CC)C1=CC=C(C=C1)C(=C2C=CC(=[NH+]C3=CC=CC=C3)C4=CC=CC=C24)C5=CC=C(C=C5)N(CC)CC.[Cl-]
14228	The molecule is a decanoate ester obtained by the formal condensation of the carboxy group of decanoic acid with the hydroxy group of pentanol. It has a role as a metabolite. It derives from a pentan-1-ol.	CCCCCCCC(=O)OCCCCCC
441284	The molecule is an ergot alkaloid produced by the fungus Agrocladia fasciculata that is ergoline which is substituted by a methyl group at position N and in which the 9,10-octahydropyrano[6,3-b]pyrrolo[1,2-a]pyrazin-7-yl group is substituted by a methyl group at position 3. A biosynthetic precursor to the ergolines ergotamine and ergocornine, it has been isolated from several species of fungi, including Aspergillus, Clavaria, and Helminthosporium. It has a role as a fungal metabolite. It is an ergot alkaloid and a pyrrolopyrazine. It is a conjugate base of an agroclavine(1+).	CN1CCC[C@H]2[C@H]1CC3=CNC4=CC=CC2=C34
10410732	The molecule is a sesquiterpenoid isolated from the sponge Dysidea sp. that is 3-methyl-1,4-benzoquinone in which one of the hydrogens of the methyl group is replaced by a 1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl group and one of the hydrogens attached to the nitrogen is replaced by a 2-sulfoethyl group. Dysidine selectively inhibits human synovial phospholipase A2 (EC 3.1.1.4) with an IC50 = 2.0 muM. It has a role as a metabolite and an EC 3.1.1.4 (phospholipase A2) inhibitor. It is an organosulfonic acid, a member of octahydronaphthalenes, a sesquiterpenoid and a member of monohydroxy-1,4-benzoquinones.	C[C@H]1CC[C@]2([C@H]([C@]1(C)CC3=CC(=O)C(=CC3=O)NCCS(=O)(=O)O)CCC=C2C)C
91850697	The molecule is an amino trisaccharide consisting of a beta-D-mannopyranosyl residue and two 2-acetamido-alpha-D-glucopyranosyl residues joined in sequence by (1->4) glycosidic bonds. It is an amino trisaccharide and a member of acetamides.	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)NC(=O)C)O
231352	The molecule is a steroid ester, an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid, a 3-oxo-Delta(4) steroid, a fluorinated steroid and a tertiary alpha-hydroxy ketone. It derives from a betamethasone.	CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2C[C@@H](C4=CC(=O)CC[C@]34C)F)O)C)O
5775	The molecule is a member of the class of imidazoles that is 4,5-dihydro-1H-imidazole bearing [4-(2-hydroxyphenyl)benzyl] and methyl substituents at positions 2 and 5 respectively. It is a member of phenols, a member of imidazoles and a tertiary amino compound.	CC1=CC=C(C=C1)N(CC2=NCCN2)C3=CC(=CC=C3)O
16667369	The molecule is a UDP-amino sugar having 3-amino-3-deoxy-alpha-D-glucopyranose (alpha-D-kanosamine) as the amino sugar component. It derives from a D-kanosamine. It is a conjugate acid of an UDP-alpha-D-kanosamine(1-).	C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)N)O)O)O
70679218	The molecule is a triterpene that is docosa-2,6,11,16,20-pentaene bearing six methyl substituents at positions 2, 6, 10, 13, 17 and 21 as well as a vinyl substituent at position 10 (with all-E-configuration). It has a role as a metabolite.	C[C@H](CC/C=C(\\C)/CCC=C(C)C)/C=C/[C@@](C)(CC/C=C(\\C)/CCC(C)C(=C)C)C=C
129011067	The molecule is a 1-(alk-1Z-enyl)-sn-glycero-3-phospho-(N-acyl)ethanolamine in which the alk-1-enyl and the acyl groups at positions 1 and 2 are specified as (1Z-octadecenyl) and arachidonoyl respectively. It derives from an arachidonic acid. It is a conjugate acid of a 1-(1Z-octadecenyl)-sn-glycero-3-phospho-(N-arachidonoyl)ethanolamine(1-).	CCCCCCCCCCCCCCCC/C=C\\OC[C@H](COP(=O)(O)OCCNC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC)O
71298138	The molecule is an amino tetrasaccharide consisting of 2-acetamido-2-deoxy-alpha-D-galactopyranose, beta-D-galactopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose and 2-acetamido-D-galactopyranose residues joined in sequence by (1->3) glycosidic bonds. It is an amino tetrasaccharide and a member of acetamides.	CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O[C@H]4[C@H]([C@H](OC([C@@H]4NC(=O)C)O)CO)O)NC(=O)C)CO)O)CO)O)O
23314576	The molecule is a very long-chain fatty acid anion that is the conjugate base of pentacosanoic acid, obtained by deprotonation of the carboxy group. It is a very long-chain fatty acid anion and a fatty acid anion 25:0. It is a conjugate base of a pentacosanoic acid.	CCCCCCCCCCCCCCCCCCCCCCCCC(=O)[O-]
3246373	The molecule is an iminium ion obtained by protonation of the imino group of gallocyanin. It is a conjugate acid of a gallocyanin.	CN(C)C1=CC2=C(C=C1)[NH+]=C3C(=CC(=O)C(=C3O2)O)C(=O)O
1355	The molecule is a N-arylpiperazine that is piperazine substituted by a 2-chlorophenyl group at position 1. It has a role as an antidepressant, an environmental contaminant and a xenobiotic. It is a N-arylpiperazine and a member of monochlorobenzenes.	C1CN(CCN1)C2=CC(=CC=C2)Cl
135883865	The molecule is a tetrapeptide consisting of AcTyrGlyGlyGly with a (4-arsonophenyl)diazenyl group at the 3-position on the tyrosine phenyl ring. It is a tetrapeptide, an organoarsonic acid and a monoazo compound.	CC(=O)N[C@@H](CC1=CC(=C(C=C1)O)N=NC2=CC=C(C=C2)[As](=O)(O)O)C(=O)NCC(=O)NCC(=O)NNC(=O)OC(C)(C)C
119058194	The molecule is a hydroperoxy fatty acid that is (14R,15S)-epoxy-(5Z,8Z,10E)-icosatrienoic acid in which the hydroperoxy group is located at position 12S. It has a role as a human xenobiotic metabolite. It is a conjugate acid of a (12S)-hydroperoxy-(14R,15S)-epoxy-(5Z,8Z,10E)-icosatrienoate.	CCCCC[C@H]1[C@H](O1)C[C@@H](/C=C/C=C\\C/C=C\\CCCC(=O)O)OO
91826582	The molecule is a member of the class of lipid As that is lipid IIA in which one of the free OH groups on the two N-hydroxytetradecanoyl groups is carrying a palimitoyl group. It derives from a lipid IIA. It is a conjugate acid of a lipid IIB(2-).	CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)O[C@@H]2[C@@H]([C@H]([C@H](CO2)N)O)O)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)OP(=O)(O)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)O)OC(=O)C[C@@H](CCCCCCCCCCC)O
108185	The molecule is a biphenylyltetrazole that is an angiotensin II receptor antagonist used mainly for the treatment of hypertension. It has a role as an antihypertensive agent, an angiotensin receptor antagonist, an environmental contaminant and a xenobiotic. It is a biphenylyltetrazole, a member of imidazoles and a monocarboxylic acid.	CCCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C(=O)O)Cl
9546817	The molecule is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl substituents at positions 1 and 2 are specified as hexadecanoyl and (8Z,11Z,14Z,17Z)-icosatetraenoyl respectively. It has a role as a mouse metabolite. It derives from an arachidonic acid and a hexadecanoic acid.	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC
447123	The molecule is a glutathione derivative that is glutathione in which one of the hydrogens of the thiol group has been replaced by a hydroxymethyl group. It has a role as a human metabolite. It is a glutathione derivative and a S-hydroxymethylglutathione. It is a conjugate acid of a S-(hydroxymethyl)glutathionate(1-).	C(CC(=O)N[C@@H](CSCO)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
10355545	The molecule is a member of the class of benzofurans that is 1-benzofuran substituted by a 2,4-dihydroxyphenyl group at position 2 and a prop-1-en-1-yl group at position 5. It is a lignan derivative isolated from the roots of Krameria lappacea. It has a role as a cyclooxygenase 1 inhibitor, a cyclooxygenase 2 inhibitor, an anti-inflammatory agent, a NF-kappaB inhibitor and a plant metabolite. It is a member of benzofurans, a member of resorcinols and a lignan.	C/C=C/C1=CC2=C(C=C1)OC(=C2)C3=C(C=C(C=C3)O)O
69867	The molecule is an indolecarboxylic acid in which the carboxy group is located at position 3. It is a conjugate acid of an indole-3-carboxylate.	C1=CC=C2C(=C1)C(=CN2)C(=O)O
641012	The molecule is a butane-1,2-diol of R-configuration. It is an enantiomer of a (S)-butane-1,2-diol. It derives from a hydride of a butane.	CC[C@H](CO)O
487	The molecule is a dicarboxylic acid that is malonic acid in which one of the methylene hydrogens is substituted by a methyl group. It has a role as a human metabolite. It derives from a malonic acid. It is a conjugate acid of a methylmalonate(1-).	CC(C(=O)O)C(=O)O
91851496	The molecule is a disaccharide consisting of beta-D-glucopyranose and beta-D-xylopyranose residues joined in sequence by a (1->4) glycosidic bond. It derives from a beta-D-glucose and a beta-D-xylose.	C1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
10290858	The molecule is a nitrile that is aspartic acid in which the amino group has been replaced by a carbamoyl group. It has a role as a metabolite. It is a C4-dicarboxylic acid, a nitrile and a member of ureas. It derives from an aspartic acid.	C(C(=O)NC(=O)N)C(=O)O
10604975	The molecule is a gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3'R)-hydroxy group of procyanidin B5. It has a role as a metabolite. It is a gallate ester, a proanthocyanidin, a polyphenol and a biflavonoid. It derives from a gallic acid and a procyanidin B5.	C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@H]3[C@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O
14152391	The molecule is a member of the class of phosphocholines that is the chloine ester of CDP. It has a role as an Escherichia coli metabolite. It is a member of phosphocholines and a nucleotide-sugar. It derives from a CDP. It is a conjugate acid of a CDP-N,N-dimethylethanolamine(1-).	CN(C)CCOP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O
53477673	The molecule is a cobalt coordination entity consisting of six amino groups bound to a central cobalt atom. It is a cobalt coordination entity and a trivalent inorganic cation.	N.N.N.N.N.N.[Cl-].[Cl-].[Cl-].[Co+3]
122164838	The molecule is a phenyl sulfate oxoanion that is the conjugate base of methyl-4-hydroxybenzoate O-sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a methyl-4-hydroxybenzoate O-sulfate.	COC(=O)C1=CC=C(C=C1)OS(=O)(=O)[O-]
23392	The molecule is a hydrochloride obtained by combining 2-(chloromethyl)pyridine with one molar equivalent of hydrochloric acid. It is a member of pyridines and a hydrochloride. It contains a 2-(chloromethyl)pyridinium.	C1=CC=NC(=C1)CCl.Cl
11148	The molecule is a triglyceride obtained by formal acylation of the three hydroxy groups of glycerol by lauric (dodecanoic) acid. It is a triglyceride and a dodecanoate ester.	CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC
76958645	The molecule is an oligomycin with formula C44H72O10 that is oligomycin A in which the methyl substituent adjacent to the spirocyclic centre has been replaced by a hydrogen. It has a role as an EC 3.6.3.14 (H(+)-transporting two-sector ATPase) inhibitor. It is an oligomycin, a pentol and a tetrol.	CC[C@@H]\\1CC[C@H]2[C@H]([C@H]([C@@H]([C@]3(O2)C(=O)C[C@@H]([C@@H](O3)C[C@@H](C)O)C)C)OC(=O)/C=C/[C@@H]([C@H]([C@@H](C(=O)[C@@H]([C@H]([C@@H](C(=O)[C@]([C@H]([C@@H](C/C=C/C=C1)C)O)(C)O)C)O)C)C)O)C)C
25244126	The molecule is a methoxybenzoic acid and a monohydroxybenzoic acid. It is a conjugate acid of a 3-methoxy-4-hydroxy-5-all-trans-heptaprenylbenzoate.	CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C(=CC(=C1)C(=O)O)OC)O)/C)/C)/C)/C)/C)/C)C
129626798	The molecule is a 2-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as (9S,11R)-epidioxy-(15S)-hydroxy-(5Z,13E)-prostadienoyl. It has a role as a human xenobiotic metabolite and a mouse metabolite. It is a 2-acyl-sn-glycero-3-phosphocholine, a prostanoid and a secondary allylic alcohol. It derives from a prostaglandin G2.	CCCCC[C@@H](/C=C/[C@H]1[C@H]2C[C@@H]([C@@H]1C/C=C\\CCCC(=O)O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C)OO2)O
71420	The molecule is a hydrochloride salt obtained by reaction of rivastigmine with one equivalent of hydrochloric acid. It has a role as a cholinergic drug, a neuroprotective agent and a EC 3.1.1.8 (cholinesterase) inhibitor. It contains a rivastigmine(1+).	CN(C)C(=O)C(CCN1CCC(CC1)(C2=CC=C(C=C2)Cl)O)(C3=CC=CC=C3)C4=CC=CC=C4.Cl
49852330	The molecule is a polyprenylhydroquinone in which the polyprenyl substituent is hexaprenyl at C-3; methoxy and methyl groups are also present at C-5 and C-2 respectively. It is a 2-methoxy-3-methyl-6-all-trans-polyprenylhydroquinone, a polyprenylhydroquinone and a member of hydroquinones.	CC1=C(C(=C(C=C1O)OC)O)C/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C
6921809	The molecule is an alpha-amino-acid cation that is the conjugate acid of L-tryptophanamide, obtained by protonation of the alpha-amino group. It is a conjugate acid of a L-tryptophanamide.	C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)N)[NH3+]
91857703	The molecule is a branched amino hexasaccharide comprising N-acetyl-alpha-D-glucosamine at the reducing end with a beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl moiety beta(1->6)-linked to it. It has a role as an epitope. It is an amino hexasaccharide and a glucosamine oligosaccharide.	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)O)NC(=O)C)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)O)NC(=O)C)O)O
11053	The molecule is a member of the class of oxindoles resulting from formal oxidative coupling between the 3-position of 1,3-dihydro-2H-indol-2-one and the 5 position of 1,3-dihydro-2H-pyrrol-2-one, where the newly-formed double bond has E configuration. It is an antibiotic isolated from the mycelium of Streptomyces prunicolor and exhibits antifungal activity against plant pathogenic fungi. It has a role as an antifungal agent, an antibacterial agent and a fungal metabolite. It is an olefinic compound, a member of pyrroles and a member of oxindoles.	C1=CC2=C(C(=O)N=C2C=C1)C3=C(NC(=C3)C4=CNC5=C4C=C(C=C5)O)O
45266885	The molecule is a quaternary ammonium salt in which the quaternary nitrogen is substituted by a 3-(4-diphenylacetoxy)-N-propyl group. It is a quaternary ammonium salt and a carboxylic ester.	CCC[N+](CC)(CC)CCOC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2
53239770	The molecule is a branched amino tetrasaccharide comprising N-acetyl-D-glucosamine at the reducing end with a N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl moiety attached at the 4-position. It is an amino tetrasaccharide and a glucosamine oligosaccharide.	C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H](OC([C@@H]([C@H]3O)NC(=O)C)O)CO)CO)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)NC(=O)C)O)O)O
11988287	The molecule is an altrarate(2-) that is the dianion obtained by the deprotonation of the carboxy groups of L-altraric acid. It has a role as a bacterial metabolite. It is a conjugate base of a L-altrarate(1-). It is an enantiomer of a D-altrarate(2-).	[C@@H]([C@@H]([C@H](C(=O)[O-])O)O)([C@H](C(=O)[O-])O)O
135563767	The molecule is a 3'->5'-dinucleotide consisting of adenosine and guanosine connected by a phosphoric ester linkage from the 5'-terminus of Gp to the 3'-terminus of Aa. Major species at pH 7.3. It is a conjugate base of a pppGp(2'->3')A.	C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)([O-])OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C5N=C(NC6=O)N)O)O)O)N
4108	The molecule is a tertiary amino compound that is methylene pyrrolidine in which the hydrogens attached to the nitrogen are substituted by two 2-(4-methoxyphenyl)ethyl groups and a 4-(4-methoxyphenyl)benzyl group. It has a role as a muscarinic antagonist and an antispasmodic drug. It is a tertiary amino compound and an aromatic ether. It is a conjugate base of a methoctramine(4+).	COC1=CC=CC=C1CNCCCCCCNCCCCCCCCNCCCCCCNCC2=CC=CC=C2OC
13801083	The molecule is a hydroxy fatty acid that is (8E)-8-octadecenoic acid in which the hydroxy group is located at position 10S. It is a hydroxy fatty acid, a long-chain fatty acid and an unsaturated fatty acid. It is a conjugate acid of an (8E,10S)-10-hydroxy-8-octadecenoate.	CCCCCCCC[C@@H](/C=C/CCCCCCC(=O)O)O
5095	The molecule is a member of the class of quinazolines that is quinazoline which is substituted at position 4 by a 3,3-dihydroxy-2-(n-hexyl)propyl group. It is a angiotensin receptor antagonist used as an antihypertensive. It has a role as an antihypertensive agent and an angiotensin receptor antagonist.	CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1
71306329	The molecule is a germacranolide isolated from Neurolaena lobata and Austroeupatorium inulifolium and has been shown to exhibit antimalarial activity. It has a role as a metabolite and an antimalarial. It is a germacranolide, a fatty acid ester, an enone and a tertiary alpha-hydroxy ketone. It derives from an isovaleric acid.	C[C@@H]/1C[C@@H]2[C@@H]([C@@H]([C@H]([C@](C(=O)/C=C1)(C)O)OC(=O)CC(C)C)O)C(=C)C(=O)O2
9727	The molecule is tyramine methylated at the N atom. It has a role as a human metabolite. It is a member of phenols, a secondary amino compound and a tyramine derivative. It derives from a tyramine. It is a conjugate base of a N-methyltyraminium.	CNCCC1=CC=C(C=C1)O
25128979	The molecule is a cationic fluorescent dye derived from 9-phenylxanthene. It has a role as a fluorochrome. It is an organic cation and a xanthene dye.	CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4=C(C=C(C=C4)S(=O)(=O)NCCCCCC(=O)O)S(=O)(=O)[O-]
6419961	The molecule is a hydrochloride obtained by combining equimolar amounts of (1S,2R)-tranylcypromine and hydrochloric acid. It contains a (1S,2R)-tranylcypromine(1+). It is an enantiomer of a (1R,2S)-tranylcypromine hydrochloride.	C1[C@@H]([C@H]1N)C2=CC=CC=C2.Cl
7249	The molecule is a hydroxytoluene that is 4-hydroxytoluene in which the hydrogens at positions 3 and 5 have been replaced by methyl groups. A ryanodine receptor agonist. It has a role as a ryanodine receptor agonist. It is a hydroxytoluene and a dimethylbenzene.	CC1=C(C=C(C=C1)O)C
134692038	The molecule is an organic heterotricyclic compound and tetramic acid derivative originally isolated from an unidentified oligosporic actinomycete strain (no. E864-861) and found to be active against both Gram-positive and Gram-negative anaerobic bacteria as well as some aerobic bacteria such as Streptococci. It has a role as an antibacterial agent and a bacterial metabolite. It is a spiroketal, an organic heterotricyclic compound, an olefinic compound, a gamma-lactam, an enol, a monocarboxylic acid and a member of tetramic acids. It derives from a (4Z,6E,8E,10E,12E)-5,12-dimethyl-13-(methylamino)-trideca-4,6,8,10,12-pentaenoic acid. It is a conjugate acid of a nocamycin I(1-).	C[C@H]1[C@H]2C(=O)C[C@]3([C@@](O2)([C@H]([C@H](O3)C)C(=O)O)O[C@@H]1[C@H](C)/C=C(\\C)/C=C/C(=C\\4/C(=O)CNC4=O)/O)C
30082	The molecule is an organic sodium salt that is the disodium salt of an azo-substituted sulfone. It has a role as a dye. It contains a remazole orange-3R(2-).	CC(=O)NC1=CC2=C(C(=C(C=C2C=C1)S(=O)(=O)[O-])N=NC3=CC=C(C=C3)S(=O)(=O)CCOS(=O)(=O)[O-])O.[Na+].[Na+]
25203316	The molecule is a cholanic acid conjugate anion that is the conjugate base of glycodeoxycholic acid. It has a role as a human metabolite. It is a cholanic acid conjugate anion and a N-acylglycinate. It is a conjugate base of a glycodeoxycholic acid.	C[C@H](CCC(=O)NCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
57328746	The molecule is an optically active form of O-ureido-serine having L-configuration. It is a tautomer of an O-ureido-L-serine zwitterion.	C([C@@H](C(=O)O)N)ONC(=O)N
86290186	The molecule is a cardiolipin 72:8(2-) obtained by deprotonation of the phosphate OH groups of 1,1',2-trilinoleoyl-2'-oleoyl cardiolipin; major species at pH 7.3. It is a conjugate base of a 1,1',2-trilinoleoyl-2'-oleoyl cardiolipin.	CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)COP(=O)([O-])OCC(COP(=O)([O-])OC[C@@H](COC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)O
33005	The molecule is the calcium salt of oxalic acid (CaO2C2H2O2) It has a role as a chelator. It contains an oxalate(2-).	C(=O)(C(=O)[O-])[O-].[Ca+2]
6568	The molecule is a secondary alcohol that is isobutanol in which a hydrogen at position 2 has been replaced by a hydroxy group. It has a role as a human xenobiotic metabolite and a bacterial xenobiotic metabolite. It is a secondary alcohol and a volatile organic compound. It derives from an isobutanol.	CCC(C)O
1570	The molecule is a monohydroxypyridine that is pyridine-2-ol substituted by a thioxo group at position 3. Isolated from Thienanthrus scandens, it exhibits anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is a monohydroxypyridine and a thioxo compound.	C1=CC(=S)N(C=C1)O
11966110	The molecule is a long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-dodec-2-enoic acid. It is a trans-2-enoyl-CoA, a long-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a coenzyme A. It is a conjugate acid of a trans-dodec-2-enoyl-CoA(4-).	CCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
45480555	The molecule is the anion formed by deprotonating cefmenoxime at the carboxyl oxygen. It is a conjugate base of a cefmenoxime.	CC1=CC(=O)C(=CN1)C(=O)N[C@H](C2=CC=C(C=C2)O)C(=O)N[C@H]3[C@@H]4N(C3=O)C(=C(CS4)CSC5=NN=NN5C)C(=O)[O-]
10494	The molecule is a pentacyclic triterpenoid that is oleanane which is substituted by a hydroxy group at the 3alpha position and in which the methyl group at position 13 has been oxidised to the corresponding carboxylic acid. Found in the cactus Myrtillocactus cochal. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a monocarboxylic acid and a secondary alcohol. It is a conjugate acid of an oleanolate. It derives from a hydride of an oleanane.	C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O
72715771	The molecule is an organic anion obtained by deprotonation of the carboxy and one of the hydroxy groups as well as protonation of the amino group of A41030A sulfate; major species at pH 7.3. It is a conjugate base of an A41030A sulfate.	C1[C@H]2C(=O)N[C@@H](C3=CC(=CC(=C3)OC4=C(C=CC(=C4)[C@H](C(=O)N2)[NH3+])OS(=O)(=O)[O-])O)C(=O)N[C@@H]5C6=CC(=C(C(=C6)OC7=C(C=C(C=C7)[C@H]([C@H]8C(=O)N[C@H](C9=C(C(=CC(=C9)O)O)C2=C(C(=CC(=C2)[C@H](C(=O)N8)NC5=O)Cl)O)C(=O)[O-])O)Cl)[O-])OC2=C(C=C1C=C2)Cl
40565475	The molecule is a prostaglandin carboxylic acid anion that is the conjugate base of 13,14-dihydro-15-oxoprostaglandin E1, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from a prostaglandin E1(1-). It is a conjugate base of a 13,14-dihydro-15-oxoprostaglandin E1.	CCCCCC(=O)CC[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCC(=O)[O-])O
252379	The molecule is a 3-oxo Delta(1)-steroid that is testosterone substituted by a hydroxy group at position 15. It has a role as a human metabolite. It is a 15-hydroxy steroid, a 3-oxo-Delta(1) steroid and a 17-oxo steroid. It derives from a testosterone.	C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=O)CC[C@]34CO
7058055	The molecule is a nucleoside 5'-diphosphate(3-) arising from deprotonation of the diphosphate OH groups of ADP; major species at pH 7.3. It has a role as a fundamental metabolite. It is a conjugate base of an ADP(2-).	C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])[O-])O)O)N
52923860	The molecule is a phosphatidylcholine O-42:2 in which the alkyl and acyl groups specified at positions 1 and 2 are icosyl and (13Z,16Z)-docosadienoyl respectively. It is a phosphatidylcholine O-42:2 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from a (13Z,16Z)-docosadienoic acid.	CCCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC/C=C\\C/C=C\\CCCCC
94204	The molecule is a pentacyclic triterpenod, a 3beta-sterol and a member of phytosterols. It has a role as a plant metabolite. It derives from a hydride of a lanostane.	C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)C)C
71296178	The molecule is a glucosamine oligosaccharide comprising the linear sequence alpha-sialyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, beta-D-galactosyl and N-acetyl-beta-D-glucosamine residues connected by (2->6), (1->4), (1->3), (1->4), (1->3) and (1->4) linkages respectively, to the reducing-end and proximal N-acetyl-beta-D-glucosaminyl residues of which are also (1->3)-linked alpha-L-fucosyl residues. It has a role as an epitope. It is an amino octasaccharide and a glucosamine oligosaccharide.	C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)C)O)O)O)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O[C@@]7(C[C@@H]([C@H]([C@@H](O7)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)NC(=O)C)O)CO)O)O)O
71668261	The molecule is an organic cation obtained by protonation of the secondary amino group of vilanterol. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a vilanterol.	C1=CC(=C(C(=C1)Cl)COCCOCCCCCC[NH2+]C[C@@H](C2=CC(=C(C=C2)O)CO)O)Cl
118797956	The molecule is an L-arginine derivative obtained by formal condensation of the carboxy group of L-arginine with the 3'-hydroxy group of AMP. It has a role as a Mycoplasma genitalium metabolite. It is an adenosine 5'-phosphate, a L-arginine derivative and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate.	C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)OC(=O)[C@H](CCCN=C(N)N)N)O)N
6324616	The molecule is a member of the class of rifamycins that is rifamycin SV in which the O-methyl group at position 27 is replaced by an acetoxy group. It has a role as a bacterial metabolite. It is an acetate ester, a cyclic ketal, a lactam, a macrocycle, a polyphenol and a member of rifamycins. It is a conjugate acid of a rifamycin SV(1-).	C[C@H]1/C=C/C=C(\\C(=O)NC2=CC(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)/C
67550006	The molecule is a brassinosteroid that is brassinolide carrying an additional hydroxy substituent at position 26. It has a role as a plant metabolite. It is a 2alpha-hydroxy steroid, a 3alpha-hydroxy steroid, a 22-hydroxy steroid, a 23-hydroxy steroid, a 26-hydroxy steroid and a brassinosteroid. It derives from a brassinolide.	C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2COC(=O)[C@@H]4[C@@]3(C[C@H]([C@H](C4)O)O)C)C)[C@H]([C@@H]([C@@H](C)C(C)CO)O)O
6971029	The molecule is an amino acid zwitterion obtained from L-kynurenine by transfer of a proton from the carboxy group to the amino group. It is the major species at pH 7.3. It is a tautomer of a L-kynurenine.	C1=CC=C(C(=C1)C(=O)C[C@@H](C(=O)[O-])[NH3+])N
45266513	The molecule is a member of the class of coumarins that is coumarin substituted by a hydroxy group at position 7, a methoxy group at position 5, a 2-methylbut-3-en-2yl group at position 8 and a 2,4-dihydroxyphenyl group at position 3. It has been isolated from Glycyrrhiza uralensis. It has a role as a plant metabolite. It is a member of coumarins, an aromatic ether and a member of resorcinols. It derives from a coumarin.	CC(C)(C1CC2=C(C=C3C(=C2O1)C(=O)C(=CO3)C4=C(C=C(C=C4)O)O)OC)O
1058	The molecule is a monovalent inorganic anion obtained by deprotonation of one of the two OH groups in diphosphoric acid. It is a diphosphate ion and a monovalent inorganic anion. It is a conjugate base of a diphosphoric acid. It is a conjugate acid of a diphosphate(2-).	OP(=O)(O)OP(=O)(O)[O-]
24778759	The molecule is a phosphatidylcholine 36:2 in which the acyl group specified at positions 1 and 2 is (9Z)-hexadecenoyl respectively. It derives from a palmitoleic acid.	CCCCCCCCCCCCC/C=C\\C(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\CCCCCCCC
72551546	The molecule is a single-strand DNA oligonucleotide comprised of four deoxyadenosine, eight deoxycytidine, four thymidine and two deoxyguanidine residues connected by 3'->5' phosphodiester linkages in the sequence C-C-C-G-T-C-C-A-T-A-A-T-C-A-C-T-C-G-T-C-G. (PDB entry: 3VW4).	CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O[C@H]3C[C@@H](O[C@@H]3COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O[C@H]5C[C@@H](O[C@@H]5COP(=O)(O)O[C@H]6C[C@@H](O[C@@H]6COP(=O)(O)O[C@H]7C[C@@H](O[C@@H]7COP(=O)(O)O[C@H]8C[C@@H](O[C@@H]8COP(=O)(O)O[C@H]9C[C@@H](O[C@@H]9COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1CO)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C1N=C(NC2=O)N)N1C=CC(=NC1=O)N)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)N1C=NC2=C1N=C(NC2=O)N)O
23668197	The molecule is an inorganic sodium salt having chlorite as the counterion. It has a role as an oxidising agent and a bleaching agent. It contains a chlorite.	[O-]Cl=O.[Na+]
213031	The molecule is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 1-(2,3-dichlorophenyl)cyclohexane-1-carboxylic acid with the amino group of 2-hydroxy-5-methylcyclohexanecarboxamide. A fungicide with protectant and curative properties used for the control of powdery mildew, scab and other fungal pathogens on a range of crops. It has a role as an antifungal agrochemical. It is a dichlorobenzene, an aromatic amide, a monocarboxylic acid amide, a member of cyclohexanones and a member of phenols. It derives from a cyclohexanone.	CC1(CCCCC1)C(=O)NC2=C(C(=C(C=C2)O)Cl)Cl
120282	The molecule is a monocarboxylic acid amide resulting from the formal condensation of the carboxy group of phenazine-1-carboxylic acid with ammonia. It is a member of phenazines and a monocarboxylic acid amide.	C1=CC=C2C(=C1)N=C3C=CC=C(C3=N2)C(=O)N
70678657	The molecule is an omega-(methylsulfanyl)alkyl desulfoglucosinolate in which the omega-(methylsulfanyl)alkyl group is specified as 2-[(2-aminopyridin-3-yl)methyl]sulfanyl. It has a role as an Arabidopsis thaliana metabolite. It derives from a 2-aminopyridine.	C1CN(CC2=CC=CC=C21)/C(=N/O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)/N
91828275	The molecule is a 2-oxo monocarboxylic acid anion and a hydroxy monocarboxylic acid anion. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a valerate. It is a conjugate base of a (2S)-4-hydroxy-2-oxoheptanedioic acid.	C(CC(=O)[O-])[C@@H](CC(=O)C(=O)[O-])O
9294	The molecule is the (-)-enantiomer of ephedrine. It has a role as a vasoconstrictor agent, a bronchodilator agent, a central nervous system drug, a nasal decongestant and a plant metabolite. It is a conjugate base of a (-)-ephedrine(1+). It is an enantiomer of a (1S,2R)-ephedrine.	C[C@@H]([C@@H](C1=CC=CC=C1)O)NC
5282075	The molecule is a hydroxyisoflavone that is orobol in which the hydroxy group at position 3' has been replaced by a methoxy group. It has been isolated from Crotalaria lachnophora. It has a role as a plant metabolite. It is a methoxyisoflavone and a hydroxyisoflavone. It derives from an orobol.	COC1=CC(=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O)O
440233	The molecule is a L-proline derivative that is L-proline substituted at position 5 by a phospho group. It is a non-proteinogenic L-alpha-amino acid and a L-proline derivative.	C[C@H](CN)OP(=O)(O)O
11657899	The molecule is an N-sulfonylurea in which the sulfonyl group is attached to a 2-(methoxy-1,3,5-triazin-2-yl)anilino group and a 2-(trifluoromethyl)phenyl group. It has a role as a herbicide, an environmental contaminant and a xenobiotic. It is a N-sulfonylurea, an aromatic ether, a member of 1,3,5-triazines and an organofluorine compound.	COC1=NC(=NC(=N1)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(F)(F)F)C(F)(F)F
51351777	The molecule is a monocarboxylic acid anion that is the conjugate base of N(alpha)-acetyl-L-arginine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a N(alpha)-acetyl-L-arginine.	CC(=O)N[C@@H](CCCN=C(N)N)C(=O)[O-]
10624721	The molecule is a member of the class of flavanones that is (2S)-7-hydroxyflavanone substituted at position 8 by a 2,2-dimethylpyran-3-yl group which in turn is substituted by a cinnamoyloxy group at position 6 and a methyl group at position 2. Isolated from the aerial parts of Globularia alypum, it exhibits antioxidant and antimicrobial activities. It has a role as a metabolite, an antibacterial agent, an antifungal agent and an antioxidant. It is a cinnamate ester, a member of flavanones and a secondary alcohol.	CC1([C@H]([C@H](CO1)C2=C(C=CC3=C2O[C@@H](CC3=O)C4=CC=CC=C4)O)OC(=O)/C=C/C5=CC=CC=C5)C
133019	The molecule is an oxysterol that is cholesterol bearing an amino substituent at position 7. It is an oxysterol, a 3beta-hydroxy steroid, a 7alpha-hydroxy steroid and a primary amino compound.	C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(C=C4[C@@]3(CC[C@@H](C4)O)C)N)C
90657282	The molecule is a pyridone that is pyridine-2,5-dione substituted by hydroxy groups at positions 3 and 6. It has a role as a bacterial xenobiotic metabolite. It is a pyridone, a member of hydroxypyridines and a diketone. It is a conjugate acid of a 2-hydroxy-3,6-dihydroxypyridine-2,5-dione(1-).	C1=C(C(=O)NC(=O)C1=O)O
20056425	The molecule is a carboxylic ester resulting from the formal condensation of the carboxy group of (R)-2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid with the hydroxy group of 2-ethoxyethanol. It is an aromatic ether, an organochlorine compound, an organofluorine compound, a member of pyridines, a carboxylic ester and a (R)-enantiomer. It derives from a (R)-2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid and a 2-ethoxyethanol.	CCOCCOC(=O)[C@@H](C)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)C(F)(F)F)Cl
10073180	The molecule is a carbopolycyclic compound that is 3,4-dihydrotetraphene-1,7,12(2H)-trione substituted by hydroxy groups at positions 6 and 8, an ethyl group at position 3 and a (2R,3R,4R)-2-methyl-4-oxo-3-(pyrrolidin-1-yl)-2,3,4,6-tetrahydroxy-2,3-dihydro-1H-pyran-1-yl moiety at position 8 via a glycosidic linkage (the S stereoisomer). It is isolated from the culture broth of Nocardia brasiliensis and exhibits antibacterial activity against Gram-positive bacteria. It is also active against the multiple drug-resistant P388/ADR tumour cells. It has a role as a metabolite, an antibacterial agent and an antimicrobial agent. It is a member of pyrrolidines, a monosaccharide derivative, a carbopolycyclic compound, a member of phenols and a member of p-quinones.	CC[C@H]1CC2=CC(=C3C(=C2C(=O)C1)C(=O)C4=C(C3=O)C(=CC=C4)O[C@H]5C[C@H]([C@H]([C@@H](O5)C)O)N)O
54711003	The molecule is a pyridazinone having amino, chloro and 2-hydroxymuconoyl groups at the 1-, 4- and 5-positions respectively. It is a member of pyridazin-3-ones, a monocarboxylic acid and an enol. It derives from a muconic acid. It is a conjugate acid of a 5-amino-4-chloro-2-(2-hydroxymuconoyl)pyridazin-3(2H)-one(2-).	C1=NN(C(=O)C(=C1N)Cl)C(=O)/C(=C/C=C/C(=O)O)/O
5702609	The molecule is the (S)-enantiomer of 2-trans-abscisic acid. It is a conjugate acid of a (S)-2-trans-abscisate. It is an enantiomer of a (R)-2-trans-abscisic acid.	CC1=CC(=O)CC([C@]1(/C=C/C(=C/C(=O)O)/C)O)(C)C
91825629	The molecule is an acyl tetraketide pyran-2-one that is 4-hydroxy-2H-pyran-2-one in which the hydrogen at position 6 is replaced by a 13-methyl-2-oxononadecyl group.	CCCCCCC(C)CCCCCCCCCCC(=O)CC1=CC(=CC(=O)O1)O
71297545	The molecule is a branched amino octasaccharide comprising a hexasaccharide chain of beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose and N-acetyl-D-glucosamine residues linked sequentially (1->4), (1->2), (1->4), (1->2) and (1->4), to the N-acetyl-D-glucosamine residue at the reducing end of which is also linked (1->6) a second N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl disaccharide unit. It is a glucosamine oligosaccharide and an amino octasaccharide.	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@@H]([C@H](O[C@@H]2O[C@H]3[C@@H]([C@H](O[C@H]([C@H]3O)O[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)NC(=O)C)O[C@@H]5[C@H](OC([C@@H]([C@H]5O)NC(=O)C)O)CO)CO)CO[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)O)NC(=O)C)O)CO)O)O)CO)O)O
5312351	The molecule is a decenoic acid having its double bond in the 4-position. It is a conjugate acid of a cis-4-decenoate.	CCCCC/C=C\\CCC(=O)O
5365371	The molecule is a fatty amide 23:1 resulting from the formal condensation of the carboxy group of (13Z)-docosenoic acid with ammonia. It derives from an erucic acid.	CCCCCCCC/C=C\\CCCCCCCCCCCC(=O)N
126456511	The molecule is a monocarboxylic acid anion that is the conjugate base of 12-[(9Z)-octadecenoyloxy]octadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 12-[(9Z)-octadecenoyloxy]octadecanoic acid.	CCCCCCCC/C=C\\CCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)[O-]
24779116	The molecule is a phosphatidylcholine 42:1 in which the acyl groups specified at positions 1 and 2 are tetracosanoyl and (11Z)-eicosenoyl respectively. It derives from a tetracosanoic acid and an (11Z)-icos-11-enoic acid.	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC/C=C\\CCCCCCCC
15385440	The molecule is an anthocyanin cation that is delphinidin attached to a 6-O-acetyl-beta-D-glucopyranosyl residue at position 3 via a glycosidic linkage. It has a role as a plant metabolite. It is an anthocyanin cation, a member of acetates and a beta-D-glucoside. It derives from a delphinidin. It is a conjugate acid of a delphinidin 3-O-[6-O-acetyl-beta-D-glucoside](1-) and a delphinidin-5-olate 3-O-[6-O-acetyl-beta-D-glucoside](1-).	CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC3=C(C=C(C=C3[O+]=C2C4=CC(=C(C(=C4)O)O)O)O)O)O)O)O
25200933	The molecule is a nucleotide-sugar oxoanion arising from deprotonation of the diphosphate and sulfo groups of UDP-6-sulfoquinovose; major species at pH 7.3. It is a nucleotide-sugar oxoanion and an organosulfonate oxoanion. It is a conjugate base of an UDP-6-sulfoquinovose.	C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CS(=O)(=O)[O-])O)O)O)O)O
12228	The molecule is a pseudohalide compound having methyl and isocyanate as the two halides. It has a role as a polar aprotic solvent, a hepatotoxic agent and a nephrotoxic agent. It is a pseudohalide and an organonitrogen compound.	CN=C=O
56927956	The molecule is an organosulfonate oxoanion that is the trianion of Reactive Blue 5 quinol form, formed by loss of a proton from each of the sulfo groups; major species at pH 7.3. It is a conjugate base of a Reactive Blue 5 quinol form.	C1=CC=C2C(C3=C(C(C2=C1)O)C(=CC(=C3N)S(=O)(=O)[O-])NC4=CC(=C(C=C4)S(=O)(=O)[O-])NC5=NC(=NC(=N5)NC6=CC(=CC=C6)S(=O)(=O)[O-])Cl)O
74989	The molecule is a hydroxy-1,4-naphthoquinone that is impatienol in which one of the hydrogens ortho- to the hydroxy group is replaced by a chlorine. It is a synthetic analogue of impatienol and exhibits antipruritic and analgesic properties. It has a role as an EC 1.3.1.22 [3-oxo-5alpha-steroid 4-dehydrogenase (NADP(+))] inhibitor, an antipruritic drug and a metabolite. It is a hydroxy-1,4-naphthoquinone and an organochlorine compound. It derives from an impatienol.	C1CC(CCC1C2=CC=C(C=C2)Cl)C3=C(C4=CC=CC=C4C(=O)C3=O)O
160453	The molecule is a dicarboxylic acid comprising isophthalic acid having a (2S)-2-[(2,6-dioxopiperidin-3-yl)carbonyl]amino group attached at the 2-position. It is a dicarboxylic acid, a member of piperidones and a secondary carboxamide. It derives from an isophthalic acid.	C1=CC=C2C(=C1)C(=O)N(C2=O)[C@@H](CCC(=O)O)C(=O)O
50900596	The molecule is a tetracyclic diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is a tetracyclic diterpenoid, an abietane diterpenoid, a cyclic ether and an aromatic ketone.	CCO[C@H]1[C@]23CCC[C@@]([C@@H]2CC(=O)C4=CC(=C(C=C34)O)C(C)C)(CO1)C
115254	The molecule is a pantetheine 4'-phosphate. It has a role as a prosthetic group. It is a conjugate acid of a D-pantetheine 4'-phosphate(2-).	CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O
16069997	The molecule is a polyunsaturated fatty acid anion that is the conjugate base of (9Z,13S,15Z)-12,13-epoxyoctadeca-9,11,15-trienoic acid, arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a long-chain fatty acid anion and a polyunsaturated fatty acid anion. It is a conjugate base of a (9Z,13S,15Z)-12,13-epoxyoctadeca-9,11,15-trienoic acid.	CC/C=C\\C[C@H]1C(=C/C=C\\CCCCCCCC(=O)[O-])O1
56927836	The molecule is a nucleoside that is one of the homologues in the mixture that is tunicamycin, characterised by a 14-methyltetradec-2-enoyl fatty acyl substituent on the amino group of the tunicamine moiety. It has a role as an antimicrobial agent.	CC(C)CCCCCCCCCC/C=C/C(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)C[C@H]([C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)O)O)O)O
16498	The molecule is a member of the class of catechols that is catechol which is substituted by an isopropyl group at position 3. It is a chemical component in tobacco.	CC(C)C1=C(C(=CC=C1)O)O
53477667	The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate and carboxy groups of 4,6-Me(COOH)C-beta-D-Man-(1->4)-beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol; major species at pH 7.3. It is an organophosphate oxoanion and a monocarboxylic acid anion. It is a conjugate base of a 4,6-Me(COOH)C-beta-D-Man-(1->4)-beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol.	CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)([O-])OP(=O)([O-])O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)[O-])O[C@H]5[C@H]([C@H]([C@H]6[C@H](O5)COC(O6)(C)C(=O)[O-])O)O)O)O)O)O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C
5352001	The molecule is a 4'-methoxyisoflavone that is isoflavone substituted by methoxy groups at positions 4' and 7 and hydroxy groups at positions 5 and 7 respectively. It has a role as a plant metabolite. It is a 4'-methoxyisoflavone and a dihydroxyflavone. It derives from an isoflavone.	COC1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC
90659817	The molecule is a peptide anion resulting from the removal of a proton from each of the hydroxamic acid groups of coelichelin. The major species at pH 7.3. It has a role as a bacterial metabolite and a siderophore. It is a conjugate base of a coelichelin.	C[C@H]([C@H](C(=O)N(CCC[C@@H](C(=O)O)NC(=O)[C@@H](CCCN(C=O)[O-])N)[O-])NC(=O)[C@@H](CCCN(C=O)[O-])N)O
25201322	The molecule is an amino acid zwitterion obtained via transfer of a proton from the carboxy to the amino group of N(4)-(beta-N-acetyl-D-glucosaminyl)-L-asparagine; major species at pH 7.3. It is a tautomer of a N(4)-(beta-N-acetyl-D-glucosaminyl)-L-asparagine.	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1NC(=O)C[C@@H](C(=O)[O-])[NH3+])CO)O)O
25200643	The molecule is an organic cation that is the conjugate acid of pseudooxynicotine, obtained by protonation of the secondary amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a pseudooxynicotine.	C[NH2+]CCCC(=O)C1=CN=CC=C1
9547072	The molecule is a 1-acylglycero-3-phosphoethanolamine in which the acyl group is specified as oleoyl. It derives from an oleic acid. It is a conjugate acid of a 1-oleoylglycero-3-phosphoethanolamine(1-).	CCCCCCCC/C=C\\CCCCCCCC(=O)OCC(COP(=O)(O)OCCN)O
7420	The molecule is a monohydroxybenzoic acid that is benzoic acid carrying a hydroxy substituent at position 3. It has a role as a bacterial metabolite and a plant metabolite. It is a conjugate acid of a 3-hydroxybenzoate.	C1=CC(=CC(=C1)O)C(=O)O
15341631	The molecule is a 3-oxo steroid that is (22S)-22-hydroxycholesta-4,22-dien-3-one substituted by an oxo group at position 3. It has been isolated from Croton gratissimus. It has a role as a metabolite.	C[C@H](C[C@@H]([C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O)C(C)C
129011055	The molecule is a methyl glycoside that consists of a 4-O-(5-aminopentyl)-alpha-D-mannose residue and two N-formyl-alpha-D-perosamine residues linked sequentially (1->2) and (1->3) and linked at the reducing end glycosidically to a methyl group. It is a methyl glycoside and a trisaccharide derivative.	C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]([C@H]2O)OC)C)NC=O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)C)OCCCCCN)O)O)O)NC=O
71581194	The molecule is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoyl-CoA.	CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O
3476	The molecule is a pyridone that is 4-ethyl-2-oxo-2,3-dihydro-1H-pyridin-1-one which is substituted at position 5 by a 2-[(4-methylpiperidin-1-yl)carbamoyl]-2-oxoethyl group, while the hydrogen attached to the nitrogen at position 3 is replaced by a 4-sulfamoylbenzyl group. A hypoglycemic agent, it is used for the treatment of type 2 diabetes mellitus. It has a role as a hypoglycemic agent and an insulin secretagogue. It is a sulfonamide, a member of piperidones and a pyridone.	CCC1=C(CN(C1=O)C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)NC3CCC(CC3)C)C
24778624	The molecule is a phosphatidylcholine 34:2 in which the 1- and 2-acyl groups are specified as tetradecanoyl (myristoyl) and (9Z,12Z)-octadecadienoyl (linoleoyl) respectively. It is a phosphatidylcholine 34:2 and a tetradecanoate ester. It derives from a linoleic acid.	CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC
44602469	The molecule is a flavonoid oxoanion arising from deprotonation of the 3-hydroxy and 4'-sulfate groups of glycitin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a flavonoid oxoanion and an aryl sulfate oxoanion. It is a conjugate base of a glycitin.	C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COS(=O)(=O)[O-])O)O)O)OS(=O)(=O)[O-]
5242254	The molecule is a hydracid. It is a conjugate acid of a selenocyanate. It is a tautomer of a selenocyanic acid.	C(=N)=[Se]
56955919	The molecule is an S-alkyl thiosulfate anion that is the conjugate base of thiosultap, obtained by deprotonation of one of the thiosulfate OH groups. It is a conjugate base of a thiosultap. It is a conjugate acid of a thiosultap(2-).	CN(C)C(CSS(=O)(=O)O)CSS(=O)(=O)[O-]
57339249	The molecule is an organic cation resulting from the protonation of the nitro group of metronidazole. It is a conjugate acid of a metronidazole.	[H+].CC1=NC=C(N1CCO)[N+](=O)[O-]
195870	The molecule is an acyl monophosphate where the acyl group is specified as formyl. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a formyl phosphate(2-).	C(=O)(O)OP(=O)(O)O
2090	The molecule is a member of the class of guanidines that is nonane with two guanidino groups at positions N-9 and N-19. It has a role as a metabolite. It is a conjugate base of a (10,18-diamino-1,9-didecyl)guanidiniumyl methyl ammonium.	CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(N)NC(=NCC(CC)CCCC)N)N
54503904	The molecule is a diastereoisomeric mixture comprising equimolar amounts of (1R,2S)- and (1R,2R)-diclocymet. A fungicide used for the control of rice blast in paddy fields. It also shows some activity against paddy field insect pests including rice water weevil and rice-stem borer. Diclocymet is moderately toxic to fish. It has a role as an antifungal agrochemical, an insecticide and a melanin synthesis inhibitor. It contains a (1R,2S)-diclocymet and a (1R,2R)-diclocymet.	C[C@H](C1=C(C=C(C=C1)Cl)Cl)NC(=O)[C@H](C#N)C(C)(C)C
5327035	The molecule is a polyprenylhydroquinone that is 2,3-dimethylbenzene-1,4-diol substituted by a geranylgeranyl group at position 6. It is a polyprenylhydroquinone and a member of hydroquinones.	CC1=C(C=C(C(=C1C)O)C/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)O
53957446	The molecule is a nucleoside monophosphate analogue that is the 6-aza analogue of thymidine 5'-monophosphate. It has a role as an antiviral agent and a Mycoplasma genitalium metabolite. It is a nucleoside monophosphate analogue and a N-glycosyl-1,2,4-triazine. It derives from a dTMP.	CC1=NN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O
40490662	The molecule is an 8,9-EET in which the epoxy moiety has 8R,9S-configuration. It has a role as a vasoconstrictor agent and a rat metabolite. It is a conjugate acid of an (8R,9S)-EET(1-). It is an enantiomer of an (8S,9R)-EET.	CCCCC/C=C\\C/C=C\\C[C@H]1[C@H](O1)C/C=C\\CCCC(=O)O
70698075	The molecule is a withanolide that is 5,6:22,26-diepoxyergost-24-ene substituted by hydroxy groups at positions 3, 11 and 27 and oxo groups at positions 1 and 26. It has been isolated from the aerial parts of Physalis longifolia. It has a role as a plant metabolite. It is a delta-lactone, a 27-hydroxy steroid, a 3-hydroxy steroid, an 11beta-hydroxy steroid, an ergostanoid, a primary alcohol, a secondary alcohol, a withanolide and an epoxy steroid.	CC1=CC(=O)O[C@@H]1[C@]2(C[C@@H]3[C@@]4([C@@H]2[C@H]([C@@H]([C@@H]([C@@H]4[C@H](C(=O)O3)O)CO)O)O)C)C
70164	The molecule is a benzoate ester that is the methyl ester of 3,5-dimethoxy-4-hydroxyphenylacetonic acid. It has a role as an antifungal agent and a plant metabolite. It is a benzoate ester, a dimethoxybenzene and a member of phenols.	COC1=CC(=CC(=C1O)OC)C(=O)OC
51651466	The molecule is a (4Z,7Z,10Z,13Z,16Z)-19,20-epoxydocosapentaenoate obtained by deprotonation of the carboxy group of (4Z,7Z,10Z,13Z,16Z,19R,20S)-19,20-epoxydocosapentaenoic acid; major species at pH 7.3. It is a conjugate base of a (4Z,7Z,10Z,13Z,16Z,19R,20S)-19,20-epoxydocosapentaenoic acid. It is an enantiomer of a (4Z,7Z,10Z,13Z,16Z,19S,20R)-19,20-epoxydocosapentaenoate.	CC[C@H]1[C@H](O1)C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)[O-]
53297328	The molecule is a cyclic hexapeptide echinocandin antibiotic which exerts its effect by inhibiting the synthesis of 1,3-beta-D-glucan, an integral component of the fungal cell wall. It is used as the sodium salt for the treatment of invasive candidiasis, and of aspergillosis in patients who are refractory to, or intolerant of, other therapy. It has a role as an antiinfective agent. It is an echinocandin and an antibiotic antifungal drug.	CCCCCCCCCCCCCCCC(=O)N[C@H]1C[C@H]([C@H](NC(=O)[C@@H]2[C@H]([C@H](CN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@@H](NC1=O)[C@@H](C)O)O)[C@@H]([C@H](C4=CC=C(C=C4)O)O)O)[C@@H](CC(=O)N)O)C)O)O)O
306131	The molecule is a branched chain amino acid that consists of 3-methylpentanoic acid bearing an amino substituent at position 2. It is an alpha-amino acid and a branched-chain amino acid.	CC(C)(C)C(C(=O)O)N
24798705	The molecule is an abscisic acid anion derived from 2-cis-abscisic acid. It is a conjugate base of a 2-cis-abscisic acid.	CC1=CC(=O)CC(C1(/C=C/C(=C\\C(=O)[O-])/C)O)(C)C
70697965	The molecule is a polycyclic cage that is the methyl ester derivative of platencin. It is isolated from Streptomyces platensis. It has a role as a bacterial metabolite. It is a cyclic ketone, a polycyclic cage, a secondary alcohol, an aromatic amide, a methyl ester and a secondary carboxamide. It derives from a platencin.	C[C@@]1([C@@H]2C[C@@H]3C[C@H]([C@]2(CC3=C)C=CC1=O)O)CCC(=O)NC4=C(C=CC(=C4O)C(=O)OC)O
135398696	The molecule is a member of pyrazines. It has a role as a member of oxidized luciferins. It derives from a Renilla luciferin. It is a conjugate acid of an oxidized Renilla luciferin(1-).	C1=CC=C(C=C1)CC2=NC(=CN=C2NC(=O)CC3=CC=CC=C3)C4=CC=C(C=C4)O
56936054	The molecule is a fatty amide obtained from linoleic acid. It has a role as a human metabolite. It derives from a linoleic acid.	CCCCCC/C=C\\CCCCCCCC(=O)N
54580211	The molecule is a glycosyloxyisoflavone that is genistein substituted by a beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage and a 4'-O-beta-D-glucopyranosyl residue at position 4'. Isolated from the whole plant of Psorothamnus polydenius, it exhibits antiproliferative activity against human cancer cell lines. It has a role as a metabolite and an antineoplastic agent. It is a hydroxyisoflavone, a methoxyisoflavone, a glycosyloxyisoflavone and a beta-D-glucoside. It derives from a genistein.	COC1=C(OC2=CC(=CC(=C2C1=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC(=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O
6610292	The molecule is a thioester that is the mono-N-acetyl derivative of legionaminic acid. It is a thioester, a monocarboxylic acid, a primary alcohol and a member of pyrrolidin-2-ones. It derives from a legionaminic acid. It is a conjugate acid of a N-acetyllegionaminate.	C[C@@H]1[C@@H]([C@](NC1=O)([C@H](C(C)C)O)C(=O)SC[C@@H](C(=O)O)NC(=O)C)O
45266570	The molecule is a short chain fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of isobutyryl-CoA. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a short chain fatty acyl-CoA(4-), a 3-methyl fatty acyl-CoA(4-) and a saturated fatty acyl-CoA(4-). It is a conjugate base of an isobutyryl-CoA.	CC(C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O
72190300	The molecule is a fatty acid ester obtained by formal condensation of the carboxy group of palmitic acid with the hydroxy group of 5-hydroxystearic acid. It has a role as an anti-inflammatory agent, a hypoglycemic agent and a human metabolite. It is a fatty acid ester, a long-chain fatty acid and a hydroxy fatty acid. It derives from a hexadecanoic acid and an octadecanoic acid. It is a conjugate acid of a 5-PAHSA(1-).	CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCC)CCCC(=O)O
119058179	The molecule is an S-acyl-4'-phosphopantetheine obtained by formal condensation of the thiol group of D-pantetheine 4'-phosphate with the carboxy group of 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid. It has a role as a human metabolite. It derives from a 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid. It is a conjugate acid of a S-(3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl)-4'-phosphopantetheine(2-).	C[C@H](CCCC(C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
57339313	The molecule is a trisaccharide that is beta-D-galactopyranose in which the hydroxy groups at positions 2 and 3 have been converted into the corresponding beta-D-galactopyranosides. It is a trisaccharide and a beta-D-galactoside.	C1[C@H](O[C@H]([C@H]([C@H]1O)O)O[C@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3[C@H]([C@@H]([C@H](O[C@H]3O)CO)O)O)CO)O)O)CO
135926623	The molecule is an organophosphate oxoanion that is the trianion formed from L-lactyl-2-diphospho-5'-guanosine by deprotonation of the carboxy and phosphate groups. Major microspecies at pH 7.3. It is a conjugate base of a L-lactyl-2-diphospho-5'-guanosine.	C[C@@H](C(=O)[O-])OP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=C(NC3=O)N)O)O
3080627	The molecule is a a deoxyketohexose comprising L-tagatose with the hydroxy group at position 2 replaced by hydrogen. It has a role as a human metabolite and an Escherichia coli metabolite.	C([C@@H]([C@@H](CO)O)O)C(=O)CO
6862	The molecule is a monocarboxylic acid that is phenylacetic acid in which one of the benzylic hydrogens is replaced by a 1-naphthyl group. It is a monocarboxylic acid, a member of naphthalenes and a member of phenylacetic acids. It derives from a phenylacetic acid.	C1=CC=C2C(=C1)C=CC=C2CC(=O)O
90659076	The molecule is a steroid acid anion that is the conjugate base of 3beta-hydroxy-4-carboxyzymosterol, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 3beta-hydroxy-4-carboxyzymosterol.	C[C@H](CCC=C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H]([C@H]4C(=O)[O-])O)C)C
126843503	The molecule is a pyranonic acid phosphate that is L-arabinonic acid carrying a phospho substituent at position 5. It is a pyranonic acid phosphate and a deoxyketohexose phosphate. It derives from a L-arabinonic acid. It is a conjugate acid of a 5-phosphonato-L-arabinonate(3-).	C([C@@H]([C@@H]([C@H](C(=O)O)O)O)O)OP(=O)(O)O
443992	The molecule is an N-acetyl-L-amino acid that is the N-acetyl derivative of L-glutamic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a N-acetyl-L-amino acid and a N-acetylglutamic acid. It derives from a L-glutamic acid. It is a conjugate acid of a N-acetyl-L-glutamate(1-).	CC(=O)N[C@@H](CCCC(=O)O)C(=O)O
135398664	The molecule is a heterocyclyl hydroquinone in which the heterocyclyl group is specified as 4-(benzyl)-5,6,7,8-tetrahydro-4H-imidazo[1,2-a]pyrazol-4-yl. It has a role as a mouse metabolite. It is a member of hydroquinones and a heterocyclyl hydroquinone.	C1=CC=C(C=C1)CC2=C(N3C=C(N=C(C3=N2)CC4=CC=CC=C4)C5=CC=C(C=C5)O)O
92136105	The molecule is a monounsaturated fatty acid that is pentadecanoic acid which has undergone formal dehydrogenation to introduce a double bond with Z configuration between positions 2 and 3. It is a long-chain fatty acid, a monounsaturated fatty acid and an alpha,beta-unsaturated monocarboxylic acid.	CC(C)CCCCCCCCCC/C=C\\C(=O)O
44263840	The molecule is a macrocyclic antibiotic isolated from Streptomyces sp.MK929-43F1 It exhibits potent inhibitory activity against various Gram-positive bacteria including Enterococcus seriolicida and methicillin-resistant Staphylococcus aureus. It has a role as a metabolite, an antimicrobial agent and an antibacterial agent. It is a macrocyclic antibiotic, a monosaccharide derivative, a cyclic ether, a member of phenols, an aromatic ether, a member of acetamides, an organic sulfide and an olefinic compound.	C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2C#C/C=C\\C#C[C@@]\\3([C@@H](C(=O)C(=C2/C3=C\\CSSSC)NC(=O)OC)O[C@H]4C[C@@H]([C@@H]([C@@H](O4)C)O)OC(=O)C5=CC(=C(C=C5NC(=O)C(=C)OC)OC)OC)O)O[C@H]6C[C@@H]([C@H](CO6)NC(C)C)OC)O)NO[C@H]7C[C@@H]([C@@H]([C@H](O7)C)SC)O
23519621	The molecule is a 1-(5-hydroxyhexyl)-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione that has (S)-configuration. A synthetic small molecule which was under development for the treatment of type 1 diabetes mellitus. It has a role as an anti-inflammatory agent and an immunomodulator. It is an enantiomer of a (R)-lisofylline.	C[C@@H](CCCCN1C(=O)C2=C(N=CN2C)N(C1=O)C)O
71581225	The molecule is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 25 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.	CCCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O)O
24779323	The molecule is a phosphatidylcholine O-32:0 in which the alkyl and acyl groups at positions 1 and 2 are octadecyl and hexadecanoyl respectively. It is a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine and a phosphatidylcholine O-32:0. It derives from a hexadecanoic acid.	CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC
10047486	The molecule is a cytochalasin isolated from a fungus Phoma sp. that has been shown to possess potent inhibitory activity against HT-29 colonic adenocarcinoma cells. It has a role as an antineoplastic agent and a fungal metabolite. It is a cytochalasin, a macrolide antibiotic and an organic heterotricyclic compound.	C[C@H]1[C@H]2[C@@H](NC(=O)[C@@]23[C@@H](/C=C(/C[C@@H](C[C@@H](/C=C/C3=O)O)CO)\\C)C=C1C)CC(C)C
6992031	The molecule is the cation resulting from the protonation of the amino group of dextrobupivacaine. It is a conjugate acid of a dextrobupivacaine. It is an enantiomer of a levobupivacaine(1+).	CCCC[NH+]1CCCC[C@@H]1C(=O)NC2=C(C=CC=C2C)C
11106	The molecule is a member of the class of aminoacridines that is acridine which is substituted by a methyl group at position 2 and by amino groups at positions 3 and 6. The hydrochloride salt is the biological stain 'neutral red' It has a role as a histological dye. It is a member of aminoacridines, a primary amino compound and a tertiary amino compound. It is a conjugate base of a neutral red(1+).	CC1=CC2=NC3=C(C=C(C=C3)N(C)C)N=C2C=C1N
49791961	The molecule is a dicarboxylic acid anion obtained by deprotonation of the carboxy and 5-hydroxy groups of 5-(2-carboxyethyl)-4-hydroxypyridine-2-carboxylic acid; major species at pH 7.3. It is a conjugate base of a 5-(2'-carboxyethyl)-4-hydroxypicolinic acid.	C1=C(OC(=C1C(=O)[O-])CC(=O)[O-])[O-]
91850734	The molecule is a trisaccharide consisting of beta-D-galactopyranose, beta-D-glucopyranose and D-glucopyranose residuce joined in sequence by (1->3) and (1->4) glycosidic bonds. It derives from a beta-lactose and a beta-D-Galp-(1->3)-beta-D-Glcp.	C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O)O
71581011	The molecule is a monounsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (11Z)-eicosenoyl-CoA; major species at pH 7.3. It is a monounsaturated fatty acyl-CoA(4-) and a 3-oxo-fatty acyl-CoA(4-). It is a conjugate base of an (11Z)-eicosenoyl-CoA.	CCCCCCCC/C=C\\CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O
17969016	The molecule is a methylcatechol that is 3-nitrocatechol in which the hydrogen at position 5 is replaced by a methyl group. It is a methylcatechol and a nitrotoluene.	CC1=C(C=CC(=C1O)O)[N+](=O)[O-]
3955344	The molecule is an organic sodium salt having 3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonate as the counterion. It has a role as a histological dye. It contains a 3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonate.	C1=CC=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)O)S(=O)(=O)[O-].[Na+]
135567331	The molecule is a (2'-5')-dinucleotide composed from guanosine and adenosine units. It has a role as a bacterial metabolite. It is a conjugate acid of a Gp[2'-5']Ap[3'](3-).	C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O[C@@H]4[C@@H]([C@H](O[C@H]4N5C=NC6=C5N=C(NC6=O)N)CO)O)OP(=O)(O)O)O)N
69310	The molecule is a triglyceride obtained by formal acylation of the three hydroxy groups of glycerol by caprylic (decanoyl) acid. It is a triglyceride and a decanoate ester.	CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC
25273632	The molecule is a 1-[2-(2,4-dichlorophenyl)-2-{[4-(2,4-dichlorophenyl)imidazol-1-yl]oxy}ethyl]imidazole that is the (S)-enantiomer of isoconazole. It is a conjugate base of a (S)-isoconazole(1+). It is an enantiomer of a (R)-isoconazole.	C1=CC(=C(C(=C1)Cl)CO[C@H](CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl)Cl
71768071	The molecule is a cytochalasan alkaloid found in Chaetomium globosum. It has a role as a Chaetomium metabolite. It is a cytochalasan alkaloid, a member of indoles and a macrocycle.	C[C@H]\\1C/C=C/[C@H]2C=C([C@H]([C@@H]3[C@@]2(C(=O)/C=C\\CC/C(=C1)/C)C(=O)N[C@H]3CC4=CNC5=CC=CC=C54)C)C
71297718	The molecule is a highly branched amino oligosaccharide consisting of a D-GlcNAc residue at the reducing end with a beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[alpha-L-Fuc-(1->4)-[beta-D-Gal-(1->3)]-beta-D-NAc-(1->2)-alpha-D-Man-(1->6)]-[beta-D-Xyl-(1->2)]-beta-D-Man-(1->4)-beta-D-GlcNAc decasaccharide moiety attached via a beta-(1->4)-linkage and an L-Fuc residue attached via an alpha-(1->3)-linkage.	C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)NC(=O)C)O[C@H]4[C@H]([C@@H]([C@H](O[C@@H]4OC[C@@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)NC(=O)C)O[C@@H]7[C@H](OC([C@@H]([C@H]7O[C@H]8[C@H]([C@@H]([C@@H]([C@@H](O8)C)O)O)O)NC(=O)C)O)CO)CO)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)C)O)O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)C)O)CO)O)O)CO)O)O)O
52937073	The molecule is a member of the class of pyrrolidines that is 1-pyrroline-2,5-dione substituted at position 3 by a propyl group and at position 4 by a butoxy group. A fungicide with protective effect against powdery mildew in cereals. It has a role as an antifungal agrochemical. It is a dicarboximide fungicide, an aromatic ether, a lactam and a member of pyrrolidines.	CCCC1COC(=O)CCN1CCC
16656807	The molecule is a 2-cyano-3,4-dihydroxyphenylacetothiofenide in which the double bond has Z-geochemistry. It is isolated from the rhizomes of Curculigo crassifolia and exhibits strong radical scavenging activity. It has a role as a metabolite and a radical scavenger.	C1=CC(=C(C=C1C(=O)CSC#N)O)O
11953816	The molecule is an O-acyl-L-carnitine in which the acyl group is specified as palmitoyl (hexadecanoyl). It has a role as a human metabolite. It is an O-hexadecanoylcarnitine, a hexadecanoate ester and a saturated fatty acyl-L-carnitine.	CCCCCCCCCCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C
11459958	The molecule is a hydroxyisoflavanone that is isoflavanone substituted by hydroxy groups at positions 2, 6 and 4' (the 2S,6R-stereoisomer). It has a role as a plant metabolite. It is a hydroxyisoflavanone and a lactol.	C1=CC(=CC=C1[C@H]2[C@@H](OC3=C(C2=O)C=CC(=C3)O)O)O
131953079	The molecule is a tetrapeptide comprising in sequence alpha-aspartyl, lysyl residue, (6-methyl-1,3-diazepan-4-ylcarbonyl)nitrilo-alpha-lysyl residue and beta-alanyl residues, to the nitrogen of the aspartyl residue of which are linked both a methyl group and a 7-nitro-2,1,3-benzoxadiazol-4-yl moiety. It has a role as a peptide probe.	CN(C1=CC=C(C2=NON=C12)[N+](=O)[O-])[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCNC(=O)CCCCC3C4C(CS3)NC(=O)N4)C(=O)NCCC(=O)O
24779559	The molecule is a 1-acyl-2-linoleoyl-sn-glycerol 3-phosphate in which the 1-acyl group is specified as stearoyl (octadecanoyl). It is a conjugate acid of a 1-stearoyl-2-linoleoyl-sn-glycero-3-phosphate(2-).	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC
71464606	The molecule is a tetrapeptide composed of L-asparagine, L-arginine, L-glutamine, and L-asparagine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-asparagine, a L-arginine and a L-glutamine.	C(C[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)N)CN=C(N)N
91666414	The molecule is an N-acyl-sn-glycero-3-phosphoethanolamine(1-) in which the N-acyl group is specified as (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl; major species at pH 7.3. It is a conjugate base of a N-(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-sn-glycero-3-phosphoethanolamine.	CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)NCCOP(=O)([O-])OC[C@@H](CO)O
2859799	The molecule is a racemate comprising equimolar amounts of R- and S-mafostol. It has a role as an antineoplastic agent, an antileishmanial agent, an antimitotic and an EC 3.5.1.5 (urease) inhibitor. It contains a (R)-mafostol and a (S)-mafostol.	CCOC(=O)C1=C(NC(=S)NC1C2=CC(=CC=C2)OC)C
86289844	The molecule is an omega-hydroxy fatty acid ascaroside that is oscr#18 in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an omega-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from an oscr#18 and a (3R)-3,11-dihydroxyundecanoic acid. It is a conjugate acid of a bhos#18(1-).	C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCC[C@H](CC(=O)O)O)O)O
11570897	The molecule is a C-glycosyl compound that is luteolin substituted by a 6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl moiety at position 2 via a C-glycosidic linkage. It has a role as a plant metabolite and a radical scavenger. It is a C-glycosyl compound, a disaccharide derivative, a polyphenol, a tetrahydroxyflavone and a trihydroxyflavone. It derives from a luteolin.	C1=CC(=C(C=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)O
33637	The molecule is an aromatic ether that is methyl phenyl ether substituted by a methoxy group at position 4. It has a role as a metabolite. It is an aromatic ether and a monomethoxybenzene.	CC1=CC=CC=C1OC
50900595	The molecule is a tetracyclic diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is a tetracyclic diterpenoid, an abietane diterpenoid and a cyclic ether.	CCO[C@H]1[C@]23CCC[C@@]([C@@H]2CCC4=CC(=C(C=C34)O)C(C)C)(CO1)C
708857	The molecule is a member of the class of piperazines that is piperazine substituted by a 4-thienylmethyl group at position 2 and a methyl group at position 6. It is a member of piperazines, a member of thiophenes and an olefinic compound.	CN1CCCN=C1/C=C/C2=CC=CS2
6422	The molecule is a 2-hydroxy monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by trifluoromethyl. It is a 2-hydroxy monocarboxylic acid and an organofluorine compound. It derives from an acetic acid.	C(=O)(C(F)(F)F)O
34633	The molecule is a carboxamide that is the ethyl ester of N-[2-(2-morpholinyl)ethyl]-10-{[4-(4-methylpiperazin-1-yl)butanoyl]sulfanyl}phenothiazin-10-yl carboxamide. It has a role as an anti-arrhythmia drug. It is a member of phenothiazines, a carboxamide, a member of morpholines, a member of piperazines and an aromatic sulfide.	CCOC(=O)NC1=CC2=C(C=C1)SC3=CC=CC=C3N2C(=O)CCN4CCOCC4
135340	The molecule is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the two acyl substituents at positions 1 and 2 are specified as stearoyl and acetyl respectively. It has a role as a platelet-activating factor receptor agonist. It derives from an acetic acid and an octadecanoic acid.	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C
25018459	The molecule is a homodetic cyclic peptide consisting of N-acylated tryptophan, asparagine, threonine, glycine, histidine, phenylalanine, aspartic acid, valine, tryptophan, glycine, threonine, proline and glutamine joined in sequence and cyclised head-to-tail. It has a role as an immunological adjuvant. It is a homodetic cyclic peptide and a polypeptide.	C[C@H]([C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N3CCC[C@H]3C(=O)N1)CC4=CC=CC=C4)CC(=O)N)C(C)C)CC5=CN=CN5)CC(=O)N)CC6=CC=CC=C6)O
72551570	The molecule is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,13Z)-3-hydroxyicosenoic acid. It is a (R)-3-hydroxyacyl-CoA, a long-chain fatty acyl-CoA, a 3-hydroxy fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (3R,13Z)-3-hydroxyicosenoyl-CoA(4-).	CCCCCC/C=C\\CCCCCCCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O
5459852	The molecule is an organosulfonium betaine obtained by deprotonation of the carboxy group of S-adenosyl-4-methylthio-2-oxobutanoic acid. It has a role as an Escherichia coli metabolite. It derives from a 4-methylthio-2-oxobutanoate. It is a conjugate base of a S-adenosyl-4-methylthio-2-oxobutanoic acid.	C[S+](CCC(=O)C(=O)[O-])C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O
3202	The molecule is a quaternary ammonium ion that is the 3-hydroxy-1,1-dimethyl-2-methylidenebutane-1-yl ester of hydrogen phenylacetate. A reversible inhibitor of cholinesterase with a rapid onset (30-60 seconds after injection) but a short duration of action (5-15 minutes), it is used in myasthenia gravis both diagnostically and to distinguish between under- or over-treatment with other anticholinesterases. It has also been used for the reversal of neuromuscular blockade in anaesthesia, and for the management of poisoning due to tetrodotoxin, a neuromuscular blocking toxin found in puffer fish and other marine animals. It has a role as an EC 3.1.1.8 (cholinesterase) inhibitor, a diagnostic agent, an antidote, an EC 3.1.1.7 (acetylcholinesterase) inhibitor and a muscarinic agonist. It is a quaternary ammonium ion and a member of phenols.	CC[N+](C)(C)C1=CC(=CC=C1)O
11751458	The molecule is a sesquiterpene lactone that is 3,3a,4,4a,5,6,6a,12,12a,12b-decahydropyrano[2,3-f]furan-2,6-dione substituted by a hydroxy group at position 6, methyl groups at positions 6a and 12b and a methoxy group at position 3. Isolated from Aspergillus variecolor, it exhibits cytotoxic activity. It has a role as an antineoplastic agent and an Aspergillus metabolite. It is a sesquiterpene lactone, an aromatic ether, a member of 1,4-benzoquinones and a secondary alcohol.	C[C@@]12CC[C@H]3[C@@]4(CCC[C@@]3([C@H]1CC[C@]([C@H]2CC5=CC(=O)C=C(C5=O)OC)(C)O)COC4=O)C
70678949	The molecule is a phosphatidylinositol mannoside having alpha-D-mannosyl residues at the 2- and 6-positions of the inositol and a 1,2-di-O-(decanoyl)-sn-glycero-3-phosphono group at the 1-position. It has a role as an epitope.	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC(=O)CCCCCCCCC(C)CCCCCCCC
40490684	The molecule is a (5Z,8Z,14Z)-11,12-dihydroxyicosatrienoate obtained by deprotonation of the carboxy group of (5Z,8Z,11R,12R,14Z)-11,12-dihydroxyicosatrienoic acid; major species at pH 7.3. It is a conjugate base of a (5Z,8Z,11R,12R,14Z)-11,12-dihydroxyicosatrienoic acid. It is an enantiomer of a (5Z,8Z,11S,12S,14Z)-11,12-dihydroxyicosatrienoate.	CCCCC/C=C\\C[C@H]([C@@H](C/C=C\\C/C=C\\CCCC(=O)[O-])O)O
72551537	The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,18Z,21Z,24Z,27Z,30Z,33Z)-3-hydroxyhexatriacontahexaenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (3R,18Z,21Z,24Z,27Z,30Z,33Z)-3-hydroxyhexatriacontahexaenoyl-CoA(4-).	CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O
25201337	The molecule is an organic anion obtained by selective deprotonation of the 2- and 7-hydroxy groups of norsolorinic acid. It is a conjugate base of a norsolorinic acid. It is a conjugate acid of a norsolorinate(3-).	CCCCCC(=O)C1=C(C=C2C(=C1[O-])C(=O)C3=C(C2=O)C=C(C=C3[O-])O)O
91847929	The molecule is a disaccharide that is beta-D-glucopyranose in which the hydroxy group at position 4 has been converted into the corresponding beta-D-xylopyranoside. It is a glycoside and a glycosylglucose.	C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O
129320424	The molecule is a butenolide that is (5-oxo-2,5-dihydrofuran-3-yl)methyl phosphate carrying an additional 6-methylheptanoyl substituent at position 4 (the S-enantiomer). It has a role as a bacterial metabolite. It is a butenolide, an enone and a monoalkyl phosphate. It is a conjugate acid of a [4-(6-methylheptanoyl)-5-oxo-2,5-dihydrofuran-3-yl]methyl phosphate(2-).	CC(C)CCCCC(=O)C1[C@@H](COC1=O)COP(=O)(O)O
71627193	The molecule is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (14Z,17Z,20Z,23Z,26Z,29Z)-dotriacontahexaenoyl-CoA. It is a polyunsaturated fatty acyl-CoA(4-) and a very long-chain acyl-CoA(4-). It is a conjugate base of a (14Z,17Z,20Z,23Z,26Z,29Z)-dotriacontahexaenoyl-CoA.	CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O
10129879	The molecule is the stable isotope of potassium with relative atomic mass 38.985848, 100 atom percent natural abundance and nuclear spin 3/2.	[39K]
8421	The molecule is a phenethylamine alkaloid that is phenethylamine substituted at positions 4 and 5 by methoxy groups and at position 2 by an aminomethyl group. It has a role as a hallucinogen. It is a phenethylamine alkaloid, a primary amino compound and a member of methoxybenzenes.	COC1=C(C=C(C=C1)CCN)OC
135563735	The molecule is a zwitterion obtained by transfer of a proton from the 2-hydroxy group to the 1-amino group of 11a-hydroxyiodotetracycline; major species at pH 7.3. It is a zwitterion, an organoiodine compound and an an 11a-hydroxytetracyline zwitterion.	C[C@@]1([C@H]2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2(C(=O)C4=C(C=CC(=C41)I)O)O)O)[O-])C(=O)N)[NH+](C)C)O
86289542	The molecule is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of delta(4)-dafachronic acid. It is a conjugate acid of a Delta(4)-dafachronoyl-CoA(4-).	C[C@H](CCCC(C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5CCC7=CC(=O)CC[C@]67C)C
40473161	The molecule is a prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin D1., obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an oxo monocarboxylic acid anion and a prostaglandin carboxylic acid anion. It is a conjugate base of a prostaglandin D1.	CCCCC[C@@H](/C=C/[C@@H]1[C@H]([C@H](CC1=O)O)CCCCCCC(=O)[O-])O
24848269	The molecule is an ammonium ion resulting from the protonation of the amino group of levobunolol. It is a conjugate base of a levobunolol.	CC(C)(C)[NH2+]C[C@@H](COC1=CC=CC2=C1CCCC2=O)O
21604869	The molecule is a doubly-charged nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of 6-hydroxy-1,4,5,6-tetrahydronicotinamide adenine dinucleotide; major species at pH 7.3. It derives from a NADH(2-). It is a conjugate base of a 6-hydroxy-1,4,5,6-tetrahydronicotinamide adenine dinucleotide.	C1C=CN(C=C1C(=O)N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O
5319013	The molecule is a member of the class of 7-hydroxyisoflavones in which isoflavone is substituted by hydroxy groups at the 7 and 3' positions, methoxy groups at the 4' and 5' positions and a prenyl group at position 6'. Isolated from the stem wood of Erythrina latissima, it exhibits antimicrobial and radical scavenging activities. It has a role as a metabolite, an antimicrobial agent and a radical scavenger. It is a member of 7-hydroxyisoflavones and a member of 4'-methoxyisoflavones.	CC(=CCC1=C(C=C(C(=C1OC)C2=COC3=C(C2=O)C=CC(=C3)O)O)OC)C
90657815	The molecule is a carotenoid ether that is spheroidene substituted by a hydroxy group at position 3 and a methoxy group at position 4. It has a role as a bacterial metabolite. It is a carotenoid ether and a carbotricyclic compound. It derives from a spheroidene.	CC(=CCC/C(=C/CC/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C(C(C)(C)OC)O)/C)/C)/C)C
25137933	The molecule is a ketoaldulose derivative that is 1-deoxy-D-threo-hexo-2,5-diulose carrying a single phospho substituent at position 6. It is a ketoaldulose derivative and a ketone phosphate. It derives from a 1-deoxy-D-threo-hexo-2,5-diulose. It is a conjugate acid of a 1-deoxy-D-threo-hexo-2,5-diulose 6-phosphate(2-).	CC(=O)[C@H]([C@@H](C(=O)COP(=O)(O)O)O)O
11870411	The molecule is an anthracycline cation that is the conjugate acid of aclacinomycin T, obtained by protonation of the tertiary amino group. It is a conjugate acid of an aclacinomycin T and an aclacinomycin T zwitterion.	CC[C@]1(C[C@@H](C2=C(C3=C(C=C2[C@H]1C(=O)OC)C(=O)C4=C(C3=O)C(=CC=C4)O)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)[NH+](C)C)O
6452296	The molecule is a steroid ester that is the O-succinoyl derivative of progesterone. It is a 20-oxo steroid, a dicarboxylic acid monoester, a steroid ester, a 3-oxo-Delta(4) steroid and a hemisuccinate. It derives from a succinic acid and a progesterone.	CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H](C4=CC(=O)CC[C@]34C)OC(=O)CCC(=O)O)C
86290149	The molecule is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of any cholestenoic acid; major species at pH 7.3.	C[C@H](CCC[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5CCC7=CC(=O)CC[C@]67C)C
1286902	The molecule is a member of the class of chromenes that is 2H-1-benzopyran substituted by a 2-ethyl-2-(1H-pyrrol-2-yl)pyran-3-yl group at position 3, a 4-methoxyphenyl group at position 4, a methyl group at position 5 and an oxo group at position 2 respectively. It is a member of pyrrolidines, a monomethoxybenzene, a member of phenols, a member of chromenes and an aromatic ketone.	CCC1=CC2=C(C(=C1O)CN3CCCCC3)OC=C(C2=O)C4=NC5=CC=CC=C5S4
56927987	The molecule is an ammonium salt resulting from the formal reaction of equimolar amounts of ammonia and pivalic acid. It contains a pivalate.	CC[NH3+].CC(C)(C)C(=O)[O-]
24906329	The molecule is a 3-hydroxy fatty acyl-CoA in which the 3-hydroxy fatty acyl group is specified as 3-hydroxyoctadecanoyl. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a 3-hydroxy fatty acyl-CoA and a long-chain fatty acyl-CoA. It derives from a 3-hydroxyoctadecanoic acid. It is a conjugate acid of a 3-hydroxyoctadecanoyl-CoA(4-).	CCCCCCCCCCCCCCCC(CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O
118987321	The molecule is a sphingomyelin 39:1 obtained by formal condensation of the carboxy group of docosanoic acid with the amino group of 14-methylhexadecasphingosine-1-phosphocholine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from a 14-methylhexadecasphingosine and a docosanoic acid.	CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCC(C)CC)O
122391246	The molecule is a tetracyclic triterpenoid found in Dysoxylum lenticellatum. It has a role as a plant metabolite. It is a tetracyclic triterpenoid, a methyl ester, a cyclic terpene ketone and a secondary alcohol.	C[C@H]1[C@@H](C[C@@H]([C@]2([C@H]1C3=CC[C@@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)C)C)O)C(=O)OC
71296143	The molecule is a cyanidin 3-O-rutinoside 7-O-[2'-O-(6''-O-carboxyferuloyl)-beta-D-glucoside] that is the conjugate base of cyanidin 3,7-di-O-rutinoside 5-O-beta-D-glucoside cis-rutinoside, arising from deprotonation of the malonyl carboxy group; major species at pH 7.3. It is a conjugate base of a cyanidin 3,7-di-O-rutinoside 5-O-beta-D-glucoside cis-rutinoside.	C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C(OC4=CC(=O)C=C(C4=C3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)CC(=O)[O-])O)O)O)C6=CC(=C(C=C6)O)O)COC(=O)/C=C/C7=CC=C(C=C7)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)O)O
23676771	The molecule is an organic sodium salt comprising equal numbers of sodium and 3-hydroxybutyrate ions. It has a role as a human metabolite. It contains a 3-hydroxybutyrate.	CC(CC(=O)[O-])O.[Na+]
45480634	The molecule is an N-oxide derivative of nicotine arising from oxidation of the N-1 position of nicotine and replacement of the methylene hydrogen by a trimethylsilyl group. It is a N-oxide, a member of pyridines and a N-alkylsilane. It derives from a nicotine.	C[N+]1(CCC(CC1)[Si](C)(C)C2=CC=CC=C2)[O-]
20848909	The molecule is an optically active form of kynureninate having L-configuration. It has a role as a human metabolite. It is a kynureninate and a L-alpha-amino acid anion. It is a conjugate base of a L-kynurenine. It is an enantiomer of a D-kynureninate.	C1=CC=C(C(=C1)C(=O)C[C@@H](C(=O)[O-])N)N
45266584	The molecule is tetraanion of 4-hydroxycinnamoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a 4-hydroxycinnamoyl-CoA.	CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)/C=C/C4=CC=C(C=C4)O)O
86289418	The molecule is the anion formed from alpha-Kdo-(2->8)-alpha-Kdo-OAll by deprotonation of the carboxy group of the non-reducing alpha-Kdo residue and protonation of the resulting lactone. It is a conjugate base of an alpha-Kdo-(2->8)-alpha-Kdo-OAll.	C=CCO[C@@]1(C[C@H]([C@H]([C@H](O1)[C@H]2CO[C@@]3(C[C@H]([C@H]([C@H](O3)[C@@H](CO)O)O)O)C(=O)O2)O)O)C(=O)[O-]
86289508	The molecule is a member of the class of tetracenomycins that is tetracenomycin C in which the hydroxyl hydrogen at position 8 is replaced by an alpha-L-rhamnosyl residue. It has a role as a bacterial metabolite. It is an alpha-L-rhamnoside, an enone, an enol ether, a cyclic ketone, a monosaccharide derivative, a methyl ester, a tetracenomycin and a tertiary alpha-hydroxy ketone.	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC3=CC4=C(C(=C3C(=C2C(=O)OC)C)O)C(=O)[C@@]5(C(=O)C=C([C@H]([C@@]5(C4=O)O)O)OC)O)OC)OC)OC
11966204	The molecule is a medium-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-hex-2-enoic acid. It is a trans-2-enoyl-CoA and a medium-chain fatty acyl-CoA. It derives from a coenzyme A. It is a conjugate acid of a trans-hex-2-enoyl-CoA(4-).	CCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
91855200	The molecule is a branched amino pentasaccharide consisting of a linear tetrasaccharide chain of N-acetyl-alpha-D-glucosamine, beta-D-galactose, N-acetyl-beta-D-glucosamine and N-acetyl-beta-D-galactosamine residues linked sequentially (1->3), (1->4) and (1->3), to the N-acetyl-beta-D-galactosamine residue at the reducing end is also linked (1->6) a further beta-D-galactose residue. It is an amino pentasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@H]([C@H]2O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)NC(=O)C)O)CO)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O
52951404	The molecule is a scalarane sesterterpenoid that is 12-epi-deoxoscalarin in which the acetoxy group at position 12 is replaced by an acetoxy group while the hydroxy group at position 19 is replaced by a methoxy group. It has been isolated from the sponge, Hyattella species. It has a role as an animal metabolite. It is a scalarane sesterterpenoid and an organic heteropentacyclic compound. It derives from a 12-epi-scalarin.	CC(=O)O[C@@H]1C[C@@H]2[C@]3(CCCC([C@@H]3CC[C@]2([C@H]4[C@]1([C@H]5[C@@H](OCC5=CC4)OC)C)C)(C)C)C
13185	The molecule is an alpha,omega-dicarboxylic acid that is tetradecane in which the methyl groups have been oxidised to the corresponding carboxylic acids. It has a role as a human metabolite. It is a conjugate acid of a tetradecanedioate(2-).	C(CCCCCCC(=O)O)CCCCCC(=O)O
56965901	The molecule is an amido-1,3-thiazole that is 1,3-thiazole-2-amine in which the amino hydrogens are replaced by a 2,2-dichlorovinyl, 4-isopropyl, and 5-(trifluoromethyl)pyridin-2-yl groups. A profungicide used on rice, it is used to control rice blast, pyricularia oryzae, and sheath blight. It has a role as a profungicide, an agrochemical, an antifungal agent, an environmental contaminant and a xenobiotic. It is a member of 1,3-thiazoles, a member of pyridines, an organofluorine compound, a dichlorobenzene, an amide, an aromatic amide and a secondary carboxamide.	CC(C)C(=O)NC1=NC=C(S1)C2=CC(=NN2C3=C(C=CC=C3Cl)Cl)C(F)F
131708333	The molecule is a heparin nonasaccharide consisting of 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, beta-D-glucopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, and 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages. Sequence: DUAp2S-(1-4)-a-D-GlcNpS6S-(1-4)-a-L-IdoAp2S-(1-4)-a-D-GlcNpS6S-(1-4)-a-L-IdoAp2S-(1-4)-a-D-GlcNpS6S-(1-4)-b-D-GlcAp-(1-4)-a-D-GlcNpS6S-(1-4)-a-L-IdoAp2S-(1-4)-a-D-GlcNpS6S. It is a heparin nonasaccharide, an oligosaccharide sulfate and an amino nonasaccharide.	C1=C(O[C@H]([C@@H]([C@H]1O)OS(=O)(=O)O)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)NS(=O)(=O)O)O[C@H]3[C@@H]([C@H]([C@@H](O[C@H]3C(=O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)NS(=O)(=O)O)O[C@H]5[C@@H]([C@H]([C@@H](O[C@H]5C(=O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)NS(=O)(=O)O)O[C@H]7[C@@H]([C@H]([C@@H](O[C@H]7C(=O)O)O[C@@H]8[C@H](O[C@@H]([C@@H]([C@H]8O)NS(=O)(=O)O)O[C@H]9[C@@H]([C@H]([C@@H](O[C@@H]9C(=O)O)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)NS(=O)(=O)O)O)COS(=O)(=O)O)O)O)COS(=O)(=O)O)OS(=O)(=O)O)O)COS(=O)(=O)O)OS(=O)(=O)O)O)COS(=O)(=O)O)OS(=O)(=O)O)O)COS(=O)(=O)O)C(=O)O
15689656	The molecule is a flavan glycoside that is (2S)-flavan substituted by methoxy groups at positions 5 and 7, a hydroxy group at position 8 and a beta-D-glucopyranosyloxy group at position 3' respectively. It has a role as a plant metabolite and an EC 3.2.1.20 (alpha-glucosidase) inhibitor. It is a flavan glycoside, a monosaccharide derivative, a beta-D-glucoside, a methoxyflavan and a member of 4'-methoxyflavanones. It derives from a (2S)-flavan.	COC1=C(C(=C(C=C1)[C@H]2CC3=C(C=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC2)O)OC
5193	The molecule is a member of the class of barbiturates that is barbituric acid in which the hydrogens at position 5 are substituted by a 2-methylbutyl group and an allyl group. It has a role as an analgesic and a sedative.	CCCC(C)C1(C(=O)NC(=O)NC1=O)CC=C
3474	The molecule is a quinoline having a chloro group at the 7-position and an aryl amino group at the 4-position. It has a role as an antimalarial. It is an aminoquinoline, a member of phenols, a secondary amino compound, a tertiary amino compound, a carboxylic ester and an organochlorine compound. It derives from a 1,3-diphenylpropanedioic acid.	C1=CC=C(C(=C1)C(=O)OCC(CO)O)NC2=C3C=CC(=CC3=NC=C2)Cl
183138	The molecule is a flavanone glycoside that is (2S)-flavanone substituted by hydroxy groups at positions 5 and 7, methyl groups at positions 6 and 8 and a beta-D-glucopyranosyloxy residue at position 2'. Isolated from the leaves of Myrcia multiflora, it exhibits inhibitory activity against aldose reductase. It has a role as a metabolite and an EC 1.1.1.21 (aldehyde reductase) inhibitor. It is a flavanone glycoside, a monosaccharide derivative, a beta-D-glucoside and a dihydroxyflavanone. It derives from a (2S)-flavanone.	CC1=C(C2=C(C(=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C)O[C@@H](CC2=O)C4=C(C=CC(=C4)OC)O)O
56655568	The molecule is an eunicellin diterpenoid isolated from the soft coral Klyxum molle. It has a role as an anti-inflammatory agent and a coral metabolite. It is an acetate ester, a eunicellin diterpenoid, a macrocycle, an oxacycle and an epoxide.	CCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]([C@H]2[C@@H]3[C@H]([C@@H]([C@@H]([C@]4([C@@H]3[C@H](O2)C[C@]1(C)O)CO4)OC(=O)C)OC(=O)C)C(C)C)(C)OC(=O)C
13917464	The molecule is a 1-O-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as hexanoyl. It is a 1-O-acyl-sn-glycero-3-phosphocholine and a hexanoate ester.	CCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O
102212	The molecule is a methyluracil that is uracil which is substituted at position 1 by a methoxy group and at position 5 by a beta-D-ribofuranosyl group. A prodrug, it is rapidly dephosphorylated to the active metabolite, 5-O-beta-D-ribofuranosyluracil, a nucleoside analogue used in the treatment of hereditary orotic aciduria and in management of fluorouracil toxicity. It has a role as a prodrug. It is a methyluracil and a nucleoside analogue.	CO[C@@H]1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)CO)O
10197842	The molecule is an L-alpha-amino acid anion obtained by the deprotonation of the carboxy group of S-methyl-L-methionine. It is an L-alpha-amino acid anion and a sulfonium betaine. It is a conjugate base of a S-methyl-L-methionine.	C[S+](C)CC[C@@H](C(=O)[O-])N
135563649	The molecule is a jadomycin that is jadomycin A in which the phenolic hydroxy group at position 12 has been converted into the corresponding 2,6-dideoxy-alpha-L-ribo-hexopyranoside, isolated from Streptomyces venezuelae. It is a jadomycin, an organic heteropentacyclic compound and a glycoside. It derives from a jadomycin A.	CC[C@H](C)[C@H]1C(=O)OC2N1C3=C(C4=C2C=C(C=C4O)C)C(=O)C5=C(C3=O)C(=CC=C5)O
440097	The molecule is a phosphate monoester consiting of streptomycin having a monophosphate group at the 6-position. It derives from a streptomycin. It is a conjugate base of a streptomycin 6-phosphate(1+).	C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)O)N=C(N)N)O)N=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)OP(=O)(O)O)NC)(C=O)O
135495951	The molecule is a nitroso compound that is imine in which both of the hydrogens are replaced by hydroxy groups. It is a nitroso compound, an imine and a hydracid.	C(=NO)C=NO
14896	The molecule is a monoterpene that is bicyclo[2.2.1]hept-2-ene substituted by geminal methyl groups at position 2. It has a role as a plant metabolite. It is a monoterpene and a carbobicyclic compound.	CC1(C2CCC(=C)C1C2)C
13891595	The molecule is a tripeptide composed of L-alanine, L-aspartic acid and glycine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-aspartic acid and a glycine.	C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)O)N
448949	The molecule is a member of the class of biindoles that is 1,2,3,4-tetrahydro-5H-indolo[3,2-b]indole-5-one bearing additional bromo, hydroxy and oxime substituents at positions 6, 8 and 3' respectively. It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It is a member of oxindoles, a bisindole, a member of hydroxyindoles, a ring assembly, a ketoxime and an organobromine compound.	C1=CC=C2C(=C1)C(=C(N2)C3=C(NC4=C3C=CC(=C4)Br)O)N=O
92122	The molecule is a member of the class of furonaphthodioxoles that is (5R,5aR,8aR)-5,8,8a,9-tetrahydro-2H-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-one substituted at position 5 by a 3,4,5-trimethoxyphenyl group and at position 8 by a hydroxy group. It has a role as a plant metabolite, an antineoplastic agent and an apoptosis inducer. It is a furonaphthodioxole, a lignan, a gamma-lactone and a member of methoxybenzenes.	COC1=CC(=CC(=C1OC)OC)[C@H]2[C@@H]3[C@@H](CC4=C(C5=C(C=C24)OCO5)O)COC3=O
15942884	The molecule is a galactosaminate that is the conjugate base of D-galactosaminic acid. It is a conjugate base of a D-galactosaminic acid.	C([C@@H]([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)N)O)C(=O)C(=O)[O-]
5372367	The molecule is a guaiacyl lignin that is found in Arabidopsis thaliana. It has a role as a plant metabolite. It is a member of 1-benzofurans, a guaiacyl lignin, a member of phenols, a primary alcohol and a monomethoxybenzene. It derives from a guaiacylglycerol and a coniferol.	COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C=C3)O)OC)/C=C/CO
96	The molecule is a 3-oxo monocarboxylic acid that is butyric acid carrying an oxo group at position 3. It has a role as a metabolite. It derives from a butyric acid.	CC(=O)CC(=O)O
53957771	The molecule is a terpene lactone isolated from Breynia fruticosa and has been shown to exhibit inhibitory activity against Brettia duburnaria. It has a role as a plant metabolite and an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is a terpene lactone and an organic heteropentacyclic compound.	C[C@]12CC[C@H]3[C@H]([C@H]1CC[C@@H]2C4=CC(=O)OC4)CCC5[C@@]3(CCCC5)C
23400779	The molecule is an L-lysine derivative with a carboxymethyl substituent at the N(6)-position. It has a role as an antigen. It is a L-lysine derivative and a non-proteinogenic L-alpha-amino acid.	CC(C(=O)O)NCCCC[C@@H](C(=O)O)N
10657292	The molecule is a methyl phenyl(piperidin-2-yl)acetate in which both stereocentres have R configuration. It is the active enantiomer in the racemic drug methylphenidate. It has a role as an adrenergic agent. It is an enantiomer of a methyl (S)-phenyl[(S)-piperidin-2-yl]acetate.	COC(=O)[C@H]([C@@H]1CCCCN1)C2=CC=CC=C2
5978	The molecule is a vinca alkaloid, an indole alkaloid fundamental parent, a methyl ester, an acetate ester, a tertiary alcohol, a tertiary amino compound, an organic heterotetracyclic compound and an organic heteropentacyclic compound.	CC[C@@]1(C[C@@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C=O)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O
91972258	The molecule is the conjugate base of ketomycolic acid type-3 (XIII). A class of mycolic acids characterized by the presence of a proximal cis C=C double bond followed by a cis-cyclopropyl group, a distal oxo group and a (CH-CH3) fragment of (S) stereochemistry in the meromycolic chain. It is a conjugate base of a ketomycolic acid type-3 (XIII).	CC[C@H](C)C(=O)CC1CC1C/C=C\\C[C@H]([C@@H](CC)C(=O)[O-])O
441891	The molecule is a steroid saponin that is protodioscin lacking the 26-O-glucosyl and 23-O-rhamnosyl moieties. It has a role as a metabolite. It is a steroid saponin, a pentacyclic triterpenoid, a trisaccharide derivative and a cyclic hemiketal. It derives from a diosgenin. It derives from a hydride of a spirostan.	C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)O[C@@]1(CC[C@@H](C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O
167161	The molecule is the stable isotope of iron with relative atomic mass 56.926929, 100 atom percent natural abundance and nuclear spin 3/2.	[57Fe]
168678	The molecule is a pyranone that is 3,4-dihydro-2H-pyran-2-one substituted by a hydroxymethyl group at position 4 and an oxo group at position 3 (the 2S,4S stereoisomer). Isolated from the root extract of Paeonia lactiflora, it exhibits anti-allergic activity. It has a role as a metabolite and an anti-allergic agent. It is a pyranone, a primary alcohol and a cyclic ketone.	C1=C(C(=O)[C@H]2[C@@H](C1=O)O2)CO
9828112	The molecule is a deoxytalose that is alpha-D-talopyranose in which the hydroxy group at position 2 has been replaced by a hydrogen. It has a role as a metabolite. It derives from an alpha-D-talopyranose.	C1[C@@H]([C@H](OC1O)CO)O
19371515	The molecule is a benzo[5,6]cyclohepta[1,2-b]pyridine having a 1-methylpiperidin-4-ylidene group at the 11-position and an oxo group at the 10-position. It has a role as a H1-receptor antagonist, an anti-allergic agent and an antipruritic drug. It is a benzocycloheptapyridine, a tertiary amine and an aldehyde.	CN1CCC(=C2C3=CC=CC=C3CCN4C2=NC=C4C=O)CC1
10690	The molecule is the D-enantiomer of gluconic acid. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a D-aldohexose and a gluconic acid. It is a conjugate acid of a D-gluconate. It is an enantiomer of a L-gluconic acid.	C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)O
91666325	The molecule is a quassinoid isolated from Brucea antidysenterica and has been shown to exhibit in vitro cytotoxicity towards several human tumour cell lines. It has a role as a metabolite and an antineoplastic agent. It is a delta-lactone, a cyclic ether, an enoate ester, an organic heteropentacyclic compound, a pentacyclic triterpenoid, a quassinoid, a triol, an enol and a methyl ester.	C[C@@H]1CC(=O)[C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)OC(=O)/C=C(\\C)/C(C)C)(OC5)C(=O)OC)O)O)C)O
240232	The molecule is an alkyl alcohol that is octan-1-ol substituted by a methyl group at position 6. Metabolite observed in cancer metabolism. It has a role as a human metabolite and a plant metabolite. It is an alkyl alcohol, a primary alcohol and a fatty alcohol.	CC(C)CCCC(C)CO
440156	The molecule is a monoalkyl phosphate comprising 2-hydroxypropyl alcohol having the phosphate group attached at the 1-position. It is a monoalkyl phosphate and a secondary alcohol. It derives from a 2-hydroxypropane-1-ol. It is a conjugate acid of a 2-hydroxypropyl phosphate(2-).	CC(COP(=O)(O)O)O
123886	The molecule is a differentiation-inducing factor that is hexaphenone bearing two chloro substituents at positions 3 and 5, two hydroxy substituents at positions 2 and 6 as well as a single methoxy substituent at position 4. A secreted, chlorinated molecule that controls cell fate during development of Dictyostelium cells. It has a role as a eukaryotic metabolite and a signalling molecule. It is a member of resorcinols, a differentiation-inducing factor, a monomethoxybenzene and a dichlorobenzene.	CCCCCC(=O)C1=C(C(=C(C(=C1O)Cl)OC)Cl)O
6948	The molecule is a derivative of benzoic acid carrying a 1,3,5-triiodophenyl group at position 4. It has a role as a metabolite. It is a member of benzoic acids and an organoiodine compound. It derives from a benzoic acid.	C1=C(C=C(C(=C1C(=O)O)I)I)I
5460297	The molecule is an optically active form of glutamate having D-configuration. It is a conjugate base of a D-glutamic acid. It is a conjugate acid of a D-glutamate(2-). It is an enantiomer of a L-glutamate(1-).	C(CC(=O)[O-])[C@H](C(=O)[O-])[NH3+]
86289434	The molecule is a phenolate anion that is the conjugate base of noreugenin, obtained by deprotonation of the 5-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a noreugenin.	CC1=CC(=O)C2=C(C=C(C=C2O1)O)[O-]
46878538	The molecule is a fatty nitrile obtained by formal condensation of stearic (octadecanoic) acid with ammonia. It has a role as a plant metabolite. It derives from an octadecanoic acid.	CCC#CC#CC#CC(=O)N
15466	The molecule is an aminopyrimidine that is pyrimidin-2-amine substituted by a methyl group at position 4 and a methoxy group at position 6. It has a role as a metabolite. It is an aminopyrimidine, an aromatic ether and a primary amino compound.	CC1=NC(=NC(=N1)OC)N
10050190	The molecule is an organic heterotetracyclic compound that is 4a,12a-dihydroxy-4,4,6a,12b-tetramethyl-4a,6,6a,12,12a,12b-hexahydro-4H,11H-benzo[f]pyrano[4,3-b]chromene-1,11(5H)-dione substituted by 4-methoxyphenyl group at position 9 (the 4aR,6aR,12aS,12bS steroisomer). Isolated from the culture broth of Penicillium, it acts as a selective inhibitor of acetylcholinesterase. It has a role as a metabolite, an antimicrobial agent, an EC 3.1.1.7 (acetylcholinesterase) inhibitor and a Penicillium metabolite. It is a delta-lactone, an enone, an organic heterotetracyclic compound, a tertiary alcohol and an aromatic ether.	C[C@@]12CC[C@@]3([C@@]([C@]1(CC4=C(O2)C=C(OC4=O)C5=CC=C(C=C5)OC)O)(C(=O)C=CC3(C)C)C)O
70698998	The molecule is a N-acyltetradecasphingosine-1-phosphoethanolamine in which the acyl group specified is nonadecanoyl. It is a N-acyltetradecasphingosine-1-phosphoethanolamine and a ceramide phosphoethanolamine (33:1). It derives from a nonadecanoic acid.	CCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCCN)[C@@H](/C=C/CCCCCCCCCC)O
46174043	The molecule is a disaccharide phosphate. It has a role as an Escherichia coli metabolite. It derives from a beta-D-fructofuranose and an alpha-D-mannose. It is a conjugate acid of a beta-D-fructofuranosyl alpha-D-mannopyranoside 6(F)-phosphate(2-).	C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)CO)O)O)O)O
4932	The molecule is a member of the class of propan-1-ols that is 2-hydroxypropane-1-carboxamide in which one of the hydrogens attached to the nitrogen is substituted by a 2-benzoyl-3-phenylpropan-1-yl group. It is a class 1C antiarrhythmic drug with local anesthetic effects, and is used in the management of supraventricular and ventricular arrhythmias. It has a role as an anti-arrhythmia drug. It is a member of propan-1-ols, a carboxamide, an aromatic ketone and a tertiary alcohol. It is a conjugate base of a propafenone(1+).	CCCNCC(COC1=CC=CC=C1C(=O)CCC2=CC=CC=C2)O
71581216	The molecule is a 3-oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxotriacontanoic acid (3-oxomelissic acid). It is a 3-oxo-fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a 3-oxotriacontanoic acid. It is a conjugate acid of a 3-oxotriacontanoyl-CoA(4-).	CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
135455418	The molecule is the (S)-(+)-diastereoisomer of ganciclovir. It is an antiviral drug used to treat or prevent AIDS-related cytomegalovirus infections. It has a role as an antiviral drug and an antiinfective agent. It is an enantiomer of a (R)-(-)-ganciclovir.	C1=NC2=C(N1[C@@H](CO)OC(CO)CO)N=C(NC2=O)N
557527	The molecule is a long-chain fatty aldehyde that is octadec-9-ene carrying an oxo substituent at position 1. It has a role as a plant metabolite. It is a long-chain fatty aldehyde, an enal and an aldehyde.	C=CCCCCCCCCCCCCCCC=O
54733285	The molecule is a member of the class of 2-pyranones that is 2H-pyran-2-one substituted by a hydroxy group at position 3, methoxy groups at positions 3 and 4, a methyl group at position 5 and a (2E)-3-methyl-9-phenylnon-2-en-1-yl group at position 6. It has been isolated from the marine sponge of the genus Plakortis. It has a role as an animal metabolite. It is a member of 2-pyranones, an ether and a polyketide.	CC1=C(OC(=O)C(=C1O)OC)C/C=C(\\C)/CCCCCCCCC2=CC=CC=C2
98285	The molecule is an azetidinecarboxylic acid that is azetidine-2-carboxylic acid substituted by a 1H-indol-3-yl group at position 1. It has a role as a plant metabolite. It is a member of indoles, an azetidinecarboxylic acid and a non-proteinogenic alpha-amino acid.	C1C(NCC2=C1C3=CC=CC=C3N2)C(=O)O
441852	The molecule is a cardenolide glycoside that consists of 3,5,11,14-tetrahydroxy-19-oxocard-20(22)-enolide having an alpha-L-rhamnosyl moiety attached at position 3. It has a role as an antineoplastic agent, an anti-arrhythmia drug and a metabolite. It derives from a strophanthidin.	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)O)O
71728341	The molecule is an organic sodium salt that is a monosodium salt of holothurin A4 acid. Isolated from Holothuria scabra, it exhibits cytotoxic activity against human carcinoma cells. It has a role as a metabolite and an antineoplastic agent. It contains a holothurin A4(1-).	C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@H]5C4=C[C@@H](C67[C@]5(CC[C@@]6([C@](OC7=O)(C)CCC(C(C)C)O)O)C)O)C)OS(=O)(=O)[O-])O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)OC)O)O.[Na+]
151229	The molecule is an alpha-amino acid that is alanine substituted at position 3 by a hydroxy group. It has a role as a Saccharomyces cerevisiae metabolite and an Escherichia coli metabolite. It is a non-proteinogenic alpha-amino acid and a 3-hydroxyalanine. It is a conjugate acid of a 3-hydroxyalaninate. It is a tautomer of a 3-hydroxyalanine zwitterion.	C(C(=O)O)(N)O
71581093	The molecule is a 2-oxo monocarboxylic acid anion that is the conjugate base of (S)-3-hydroxy-2-oxo-3-phenylpropanoic acid, obtained by deprotonation of the carboxy group. It derives from a pyruvate. It is a conjugate base of a (S)-3-hydroxy-2-oxo-3-phenylpropanoic acid.	C1=CC=C(C=C1)[C@@H](C(=O)C(=O)[O-])O
91846847	The molecule is a branched trisaccharide that is alpha-L-fucopyranosyl-(1->2)-alpha-D-glucopyranose in which the hydroxy group at position 3 of the glucopyranose moiety has been converted into the corresponding beta-D-galactopyranosyl derivative. It derives from a beta-D-Galp-(1->3)-alpha-D-Glcp.	C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2O)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O)O
68257	The molecule is an iodoarene that is 4-methoxybenzene substituted by an iodo group at position 1. It is an iodoarene and a member of methoxybenzenes.	COC1=CC=CC=C1I
5748580	The molecule is a tetramethoxyflavone that is myricetin in which the hydroxy groups at positions 3, 7, 3' and 4' have been replaced by methoxy groups. It has been isolated from the aerial parts of Combretum quadrangulare. It has a role as a metabolite and a plant metabolite. It is a tetramethoxyflavone and a dihydroxyflavone. It derives from a myricetin.	COC1=CC(=C2C(=C1)OC(=C(C2=O)OC)C3=CC(=C(C(=C3)OC)OC)O)O
5460197	The molecule is an amino fatty acid anion that is the conjugate base of 8-amino-7-oxononanoic acid, arising from deprotonation of the carboxy group. It is an amino fatty acid anion and a 7-oxo fatty acid anion. It derives from a nonanoate. It is a conjugate base of an 8-amino-7-oxononanoic acid.	CC(C(=O)CCCCCC(=O)[O-])N
71296145	The molecule is an anthrafuran that is 2,3-dihydroanthra[2,3-b]furan-5,10-dione substituted at positions 2, 4, 6 and 8 by hydroxy groups and at position 3 by a 2-acetoxyethyl group (the 2S,3S-diastereomer). An intermediate in the biosynthesis of aflatoxin. It has a role as a metabolite. It is a palmitoyl amino acid, an anthrafuran, a lactol, a polyphenol, an acetate ester and a versiconal. It is a conjugate acid of a (2S,3S)-versiconal hemiacetal acetate(1-).	CC(=O)OCC[C@@H]1[C@H](OC2=C1C(=C3C(=C2)C(=O)C4=C(C3=O)C(=CC(=C4)O)O)O)O
56927734	The molecule is a dTDP-sugar having D-ravidosamine as the sugar component. It derives from a dTDP-D-glucose. It is a conjugate acid of a dTDP-D-ravidosamine(1-).	C[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)N(C)C)O
71581035	The molecule is a wyosine phosphate that is 4-demethyl-wyosine 5'-monophosphate in which the hydrogens at position 7 are replaced by a 3-amino-3-carboxypropyl group. It is a wyosine phosphate, a nucleoside monophosphate, an amino acid and a monocarboxylic acid. It derives from a wyosine. It is a tautomer of a 4-demethyl-7-(3-amino-3-carboxypropyl)wyosine 5'-monophosphate zwitterion.	CC1=C(N2C(=O)C3=C(N=C2N1)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)O)CC[C@@H](C(=O)O)N
74873	The molecule is an alkanesulfonic acid that is butane-1-sulfonic acid in which one of the hydrogens at position 4 is replaced by a trimethylsilyl group. It is an alkanesulfonic acid and an organosilicon compound. It derives from a butane-1-sulfonic acid.	C[Si](C)(C)CCCS(=O)(=O)O
86289843	The molecule is an (omega-1)-hydroxy fatty acid that is tricosanoic acid in which the 3-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a 3-hydroxy carboxylic acid, a dihydroxy monocarboxylic acid and a long-chain fatty acid. It derives from a tricosanoic acid.	C[C@H](CCCCCCCCCCCCCCCCCC[C@H](CC(=O)O)O)O
49852318	The molecule is conjugate base of (S,S,S)-nicotianamine in which all three carboxy groups are anionic and all three amino groups are protonated; major species at pH 7.3. It is a conjugate base of a (S,S,S)-nicotianamine.	C1C[NH+]([C@@H]1C(=O)[O-])CC[C@@H](C(=O)[O-])[NH2+]CC[C@@H](C(=O)[O-])[NH3+]
104880	The molecule is a 17-oxo steroid that is androst-5-ene substituted by oxo groups at positions 3 and 17. It has a role as a human metabolite and a mouse metabolite. It is a 17-oxo steroid and a 3-oxo-Delta(5)-steroid. It derives from a hydride of an androstane.	C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)C=CC4=CC(=O)C=C[C@]34C
480872	The molecule is a member of the class of pterocarpans that is (6aR,11aR)-pterocarpan substituted by hydroxy groups at positions 3 and 8, a methoxy group at position 9 and prenyl groups at positions 1 and 10. Isolated from the roots of Lespedeza floribunda, it acts as a melanin synthesis inhibitor. It has a role as a melanin synthesis inhibitor and a plant metabolite. It is an aromatic ether, a member of phenols and a member of pterocarpans.	CC(=CCC1=CC2=C(C=C1O)O[C@@H]3[C@H]2COC4=C3C(=C(C(=C4)O)CC=C(C)C)OC)C
86583436	The molecule is a fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 12-hydroxyoctadecanoyl-CoA; major species at pH 7.3. It is a conjugate base of a 12-hydroxyoctadecanoyl-CoA.	CCCCCCC(CCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)O
8146	The molecule is a hydroxypolyether that is the monoethyl ether derivative of ethylene glycol. It has a role as a teratogenic agent and a solvent. It is a hydroxypolyether and an ether. It derives from an ethylene glycol.	CCOCCOCCO
10209	The molecule is a member of the class of hydroquinones that is 1,4-naphthohydroquinone bearing a methyl substituent at position 2. It has a role as a mouse metabolite.	CC1=C(C2=CC=CC=C2C(=C1)O)O
91850278	The molecule is a tetrasaccharide that is milk sugar (lactose) in which the hydroxy groups at positions 2 and 2' have each been converted into the corresponding alpha-L-fucosyl derivative. Found in human breast milk. It has a role as a human metabolite. It derives from a lactose and an alpha-L-fucose.	C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O[C@H]4[C@H]([C@@H]([C@@H]([C@@H](O4)C)O)O)O)O)CO)CO)O)O)O)O)O
25053148	The molecule is an organic heterohexacyclic compound that is 8a,13-dihydrobenzo[2,3]pyrrolo[3',4':5,6]indolizino[8,7-b]indole-6,8(5aH,7H)-dione which is substituted by hydroxy groups at positions 5a and 8a, a methoxy group at position 14, and a methyl group at position 7. It has been isolated from the culture broth of Streptomyces uncialis. It is a cladoniamide, an organic heterohexacyclic compound, an organochlorine compound, a dicarboximide, a tertiary alcohol and a diol.	CN1C(=O)[C@@]2(C3=C(C4=C(C5=CC=CC=C5N4[C@@]2(C1=O)O)OC)NC6=CC=CC=C63)O
46878557	The molecule is a nucleotide-sugar oxoanion arising from deprotonation of the carboxylic acid and phosphate functions of CMP-3-deoxy-alpha-D-manno-octulosonic acid; major species at pH 7.3. It is a conjugate base of a CMP-3-deoxy-alpha-D-manno-octulosonic acid.	C1[C@H]([C@H]([C@H](O[C@]1(C(=O)[O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)[C@@H](CO)O)O)O
22848660	The molecule is a 2'-deoxyribonucleoside 5'-monophosphate(2-) obtained by deprotonation of the phosphate OH groups of 2'-deoxyadenosine 5'-monophosphate (dAMP); major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a 2'-deoxynucleoside 5'-monophosphate(2-) and a purine 2'-deoxyribonucleoside 5'-phosphate(2-). It is a conjugate base of a 2'-deoxyadenosine 5'-monophosphate.	C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COP(=O)([O-])[O-])O
53481703	The molecule is a phosphatidylcholine O-30:2 in which the alkyl and acyl groups specified at positions 1 and 2 are (9Z)-hexadecenyl and (9Z)-tetradecenoyl respectively. It is a phosphatidylcholine O-30:2 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from a myristoleic acid.	CCCCCC/C=C\\CCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\CCCC
12741	The molecule is a methyl ketone that is decane in which the methylene hydrogens at position 2 are replaced by an oxo group. It has a role as a plant metabolite and a flavouring agent. It derives from a hydride of a decane.	CCCCCCCCC(=O)C
2145	The molecule is a member of the class of pyrrolidin-2-ones that is pyrrolidine-2,4-dione substituted by a 1-ethyl-1H-pyrrol-2-yl group at position 5 and a 4-aminophenyl group at position 3. It is a inhibitor of aldehyde dehydrogenase 1a2 (ALDH1a2). It has a role as an EC 1.2.1.3 [aldehyde dehydrogenase (NAD(+))] inhibitor. It is a member of pyrrolidin-2-ones, a substituted aniline and a primary amino compound.	CCC1(CCC(=O)NC1=O)C2=CC=C(C=C2)N
23679527	The molecule is an organic sodium salt that is the monosodium salt of fluvastatin. An HMG-CoA reductase inhibitor, it is used to reduce triglycerides and LDL-cholesterol, and increase HDL-chloesterol, in the treatment of hyperlipidaemia. It has a role as an EC 3.4.24.83 (anthrax lethal factor endopeptidase) inhibitor and an anticholesteremic drug. It is an organic sodium salt and a statin (synthetic). It contains a fluvastatin(1-).	CC(C)N1C2=CC=CC=C2C(=C1/C=C/[C@@H](C[C@@H](CC(=O)[O-])O)O)C3=CC=C(C=C3)F.[Na+]
32184	The molecule is an organic thiophosphate and an organothiophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an agrochemical and an acaricide. It derives from a 4-phenylpyrazol-3-ol.	CCOP(=S)(OCC)OC1=NN(C=N1)C2=CC=CC=C2
9927988	The molecule is an alpha-D-galactoside resulting from the formal condensation of the hydroxy group at position 4 of D-glucopyranose with alpha-D-galactopyranose. It is an alpha-D-galactoside and a glycosylglucose.	C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](OC([C@@H]([C@H]2O)O)O)CO)O)O)O)O
5282897	The molecule is a 2-hydroxy fatty acid that is nonanoic acid substituted by a hydroxy group at position 2. It has a role as a plant metabolite. It derives from a nonanoic acid.	CCCCCCCC(C(=O)O)O
5281417	The molecule is a beta-D-glucoside having a 4-(beta-D-glucopyranosyloxy)-3,4-dihydro-2H-chromen-2-one (esculin) as the anomeric substituent. It has a role as a plant metabolite and an antioxidant. It is a beta-D-glucoside and a member of psoralens.	C1=CC(=O)OC2=CC(=C(C=C21)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
137333836	The molecule is a 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxyoleic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion and a 2-hydroxy fatty acid anion 18:1. It derives from an oleate. It is a conjugate base of a 2-hydroxyoleic acid.	CCCCCCCC/C=C\\CCCCCCC(C(=O)[O-])O
70789004	The molecule is a linear amino trisaccharide comprising an N-glycoloyl-beta-neuraminyl residue (2->3)-linked to a beta-D-galactosyl residue, which is in turn linked (1->4) to N-acetyl-beta-D-glucosamine. It has a role as an epitope. It is a glucosamine oligosaccharide and an amino trisaccharide.	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO[C@@]3(C[C@@H]([C@H]([C@@H](O3)[C@@H]([C@@H](CO)O)O)NC(=O)CO)O)C(=O)O)O)O)O)O
118797927	The molecule is an organic cation obtained by deprotonation of the 1-hydroxy group and protonation of the 3-position of 1,3-dihydroxy-7,8-dimethyl-2-oxo-2H-quinolin-5(1H)-one. Aurachin C is a quinoline N-oxide and an organic cation. It is a conjugate base of an Aurachin C.	CC1=[N+](C2=CC=CC=C2C(=C1[O-])C/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)[O-]
70680373	The molecule is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 24 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.	CCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCC(C)C)O)O
73443131	The molecule is a cytochalasan alkaloid found in Aspergillus clavatus. It has a role as an Aspergillus metabolite. It is a gamma-lactam, a cyclic carbonate ester, a cyclic ketone, a macrocycle, an organic heterotricyclic compound and a cytochalasan alkaloid.	C[C@H]1C/C=C/[C@H]2C=C([C@H]([C@@H]3[C@@]2(C(=O)/C=C/[C@@H](C1=O)C)C(=O)N[C@H]3CC4=CC=CC=C4)C)C
131801249	The molecule is a diterpenoid that is ent-cassa-12,15-diene carrying an alpha-hydroxy substituent at position 2. It has a role as a plant metabolite. It is a diterpenoid and a secondary alcohol. It derives from a hydride of an ent-cassa-12,15-diene.	C[C@H]1[C@H]2CC[C@H]3[C@]([C@@H]2CC=C1C=C)(C[C@H](CC3(C)C)O)C
439586	The molecule is a glucotriose consisting of alpha-D-glucopyranosyl, alpha-D-glucopyranosyl and D-glucopyranoseresidues joined in sequence by (1->4) and (1->3) glycosidic bonds. It derives from an alpha-D-Glcp-(1->4)-alpha-D-Glcp and an alpha-D-Glcp-(1->3)-D-Glcp.	C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O
56935841	The molecule is a hydroperoxy fatty acid that is 10-hydroperoxy derivative of (8E)-octadecenoic acid. It is a hydroperoxy fatty acid, a long-chain fatty acid and an unsaturated fatty acid. It derives from an oleic acid. It is a conjugate acid of an (8E,10S)-10-hydroperoxy-8-octadecenoate.	CCCCCCCC[C@@H](/C=C/CCCCCCC(=O)O)OO
5280719	The molecule is a prostanoid that is 15-dehydro-prostaglandin E1 in which the methyl group has been oxidised to the corresponding carboxylic acid. It is a prostanoid, an alpha,beta-unsaturated monocarboxylic acid, a secondary alcohol and an olefinic compound. It derives from a 15-dehydro-prostaglandin E1.	CCCCCC(=O)/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1C/C=C\\CCCC(=O)O)O
56927974	The molecule is a steroid acid consisting of zymosterol having a carboxy group at the 4-position. It derives from a zymosterol. It is a conjugate acid of a 4-carboxyzymosterol(1-).	C[C@H](CCC=C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4C(=O)O)O)C)C
42586	The molecule is an alanine derivative that is the N-methoxyacetyl derivative of methyl N-(2,6-dimethylphenyl)alaninate It is an alanine derivative, an aromatic amide, a carboxamide and a methyl ester.	CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)COC
441460	The molecule is a dihydroxy monocarboxylic acid that is octadecanoic acid (stearic acid) in which the two hydroxy groups are located at positions 9S and 10R. It is a dihydroxy monocarboxylic acid and a hydroxyoctadecanoic acid. It is a conjugate acid of a (9S,10R)-dihydroxyoctadecanoate.	CCCCCCCC[C@H]([C@H](CCCCCCCC(=O)O)O)O
64961	The molecule is an indole alkaloid fundamental parent with a structure of 9H-beta-carboline carrying a hydrogen at C-1. It is a plant hormone which acts as a regulator of plant growth and development. It has a role as a plant hormone and a plant metabolite. It is an indole alkaloid, an indole alkaloid fundamental parent and a harmala alkaloid.	C1=CC=C2C(=C1)C3=C(N2)C=NC=C3
25201261	The molecule is a monoterpenoid indole alkaloid cation that is the conjugate acid of (3alphaS)-strictosidine, arising from protonation of the secondary amino function. It is a conjugate acid of a (3alphaS)-strictosidine.	COC(=O)C1=CO[C@H]([C@@H]([C@@H]1C[C@H]2C3=C(CC[NH2+]2)C4=CC=CC=C4N3)C=C)O
193412	The molecule is a 2-oxo monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by a 2-methylenecyclopropyl group. It has a role as a plant hormone. It is a 2-oxo monocarboxylic acid and a member of cyclopropanes. It derives from an acetic acid.	C=C1CC1CC(=O)C(=O)O
135886618	The molecule is a hydrochloride salt resulting from the formal reaction of equimolar amounts of quininib and hydrogen chloride. It has a role as an angiogenesis inhibitor. It contains a quininib(1+).	C1=CC=C2C(=C1)C=CC(=N2)/C=C/C3=CC=CC=C3O.Cl
6440013	The molecule is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 4-hydroxycinnamic acid. It derives from a coenzyme A and a 4-hydroxycinnamic acid. It is a conjugate acid of a 4-hydroxycinnamoyl-CoA(4-).	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)/C=C/C4=CC=C(C=C4)O)O
485154	The molecule is a cyclic peptide isolated from an unidentified Fungus and exhibits antifungal and antipneumonic activities. It has a role as a metabolite, an antimicrobial agent and an antifungal agent. It is a cyclic peptide and a lactam. It is a conjugate base of a FR901469(1+).	CCCCCCCCCCCCC[C@@H]1CC(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2C[C@@H](C[C@H]2C(=O)N[C@@H](C(=O)N[C@H](C(=O)N3CC[C@@H]([C@H]3C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C(=O)N[C@H](C(=O)O1)CCCN)[C@@H](C)O)[C@@H](CC(=O)N)O)O)[C@@H](C)O)[C@@H](C)O)O)C(C)C)CC4=CC=C(C=C4)O)C)[C@@H](C)O
51037954	The molecule is a tripeptide composed of L-cysteine, L-alanine, and glycine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-cysteine, a L-alanine and a glycine.	C([C@@H](C(=O)NCC(=O)O)NC(=O)[C@H](CS)N)C(=O)O
145946113	The molecule is a nucleobase analogue that is uracil substituted with a (2-hydroxyethyl)amino group at position 6 and an (E)-(2-oxopropylidene)amino group at position 5; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). It has a role as an epitope. It is a pyrimidone and a nucleobase analogue. It derives from a uracil.	CC(=O)C=NC1=C(NC(=O)NC1=O)NCCO
24425	The molecule is a chromium oxoacid consisting of two hydroxy groups attached to a central chromium atom. It has a role as an oxidising agent, a poison and a fixative. It is a conjugate acid of a hydrogen chromate.	O[Cr](=O)(=O)O
73145	The molecule is a pentacyclic triterpenoid that is oleanane substituted by a hydroxy group at the 3beta-position and with a double bond between positions 12 and 13. It has a role as a plant metabolite. It is a pentacyclic triterpenoid and a secondary alcohol. It derives from a hydride of an oleanane.	C[C@@]12CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]1CC(CC2)(C)C)C
23724539	The molecule is a jasmonic acid that is (+)-jasmonic acid substituted by a cyano group at position 12. It has a role as a plant metabolite. It is a member of jasmonic acids, a nitrile, a monocarboxylic acid, a member of cyclopentanones and a secondary alcohol. It derives from a (+)-jasmonic acid.	C[C@H]1C[C@H](C[C@@H]([C@H](/C(=C\\C=C\\C[C@@H](OC(=O)C[C@@H]([C@H](C1)C)O)[C@@H]2CCC[C@H]2C(=O)O)/C#N)O)C)C
71668333	The molecule is an oxo-ETE anion that is the conjugate base of 12-oxo-ETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 12-oxo-ETE.	CCCCC/C=C\\CC(=O)/C=C/C=C\\C/C=C\\CCCC(=O)[O-]
16061339	The molecule is a cholesterol ester obtained by the formal condensation of the hydroxy group in cholesterol with the carboxy group ofhenicosanoic acid. It has a role as a mouse metabolite. It derives from a henicosanoic acid.	CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C
86289282	The molecule is a 2-acyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 2-oleoyl-sn-glycero-3-phosphate. It is a conjugate base of a 2-oleoyl-sn-glycero-3-phosphate.	CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@H](CO)COP(=O)([O-])[O-]
568153	The molecule is a member of the class of oxolanes that is oxolane substituted by methyl groups at positions 2 and 3 and a hexadecyl group at position 4 respectively. It has a role as a metabolite. It derives from a hydride of an oxolane.	CCCCCCCCCCCCCCCC1OC(C(O1)C)C
72715762	The molecule is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 20 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.	CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O
71815	The molecule is a C-nitro compound that is 5-nitroimidazole in which the hydrogens at positions 1 and 2 are replaced by 3-hydroxy-2-methylbutyl and methyl groups, respectively. It is used in the treatment of susceptible protozoal infections and for the treatment of anaerobic bacterial infections. It has a role as an antiprotozoal drug, an antibacterial drug, an antitrichomonal drug and an antiparasitic agent.	CC1=NC=C(N1CC(C)O)[N+](=O)[O-]
49801838	The molecule is a azetidinecarboxamide resulting from the formal condensation of the carboxy group of 5-{[4-(4-methoxyphenyl)-5-oxo-4,5-dihydro-1,3-oxadiazol-2-yl]methyl}azetidine-2-carboxylic acid with the amino group of 2-azetidin-1-ylmethanol. A melanin concentrating hormone receptor 1 (MCHr1) antagonist. It has a role as a melanin-concentrating hormone receptor antagonist. It is an oxadiazole, an aromatic ether, a N-acylazetidine, a tertiary carboxamide and an azetidinecarboxamide. It is a conjugate base of an AZD1979(1+).	COC1=CC=C(C=C1)C2=NN=C(O2)C(=O)N3CC(C3)OC4=CC=C(C=C4)CN5CC6(C5)COC6
160635	The molecule is a non-proteinogenic L-alpha-amino acid that is L-arginine substituted at position 3 by a hydroxy group. It is a non-proteinogenic L-alpha-amino acid, a member of guanidines and a secondary alcohol. It derives from a L-arginine.	C([C@@H](C(=O)O)N)N=C(N)N
2482	The molecule is a benzoate ester that is the butyl ester of 4-aminobenzoic acid. A synthetic auxin, it is used as a plant growth regulator for the control of sprouting in stored potatoes. It has a role as a plant growth regulator and an agrochemical. It is a benzoate ester, an aromatic amine and a substituted aniline. It derives from a 4-aminobenzoic acid. It is a conjugate base of a butamben(1+).	CCCCOC(=O)C1=CC=C(C=C1)N
86289511	The molecule is a nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups and protonation of the amino group of dTDP-beta-L-evernosamine; major species at pH 7.3. It is a conjugate base of a dTDP-beta-L-evernosamine.	C[C@H]1[C@H]([C@H](C[C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)[NH+](C)C)O
441082	The molecule is a steroid alkaloid that is 5alpha-pregn-21-ene substituted by a N-methylamino group at position 20 and a methyl group at position 3. Isolated from Sarcococca hookeriana, it exhibits antiplasmodial and antibacterial activities. It has a role as a metabolite, an antiplasmodial drug and an antibacterial agent. It is a steroid alkaloid, a tertiary amino compound and a cyclic ether. It derives from a hydride of a pregnane.	C[C@H]1[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)N(C)C)C)CN1C
24778518	The molecule is a phosphatidylcholine 38:4 in which the acyl groups specified at positions 1 and 2 are palmitoyl and (5Z,8Z,11Z,14Z)-eicosatetraenoyl respectively. It is a phosphatidylcholine 38:4 and a 1-acyl-2-arachidonoyl-sn-glycero-3-phosphocholine. It derives from a hexadecanoic acid.	CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC
6341	The molecule is a member of the class of ethylamines that is ethane in which one of the hydrogens has been replaced by an amino group. It has a role as a base, a catalyst, a human metabolite and a mouse metabolite. It is a primary amine and a member of ethylamines. It is a conjugate base of an ethylaminium.	CCN
54694265	The molecule is a monohydroxybenzoate that is the conjugate base of 3,5-dichloro-4-hydroxybenzoic acid. It derives from a benzoate and a 4-hydroxybenzoate. It is a conjugate base of a 3,5-dichloro-4-hydroxybenzoic acid.	C1=C(C=C(C(=C1Cl)[O-])Cl)C(=O)O
5324346	The molecule is a member of the class of (trifluoromethyl)benzenes that is 4-(trifluoromethyl)benzene in which the hydrogen at position 2 has been replaced by a [2-(methoxyimino)ethoxy]methyl group. It is an oxime O-ether, an organofluorine compound and a member of (trifluoromethyl)benzenes.	COCCCC/C(=N\\OCCN)/C1=CC=C(C=C1)C(F)(F)F
91856391	The molecule is a branched trisaccharidethat is alpha-L-fucopyranose in which the hydroxy groups at positions 2 and 3 have been converted into the corresponding alpha-L-arabinopyranosyl and alpha-D-glucopyranosyl derivatives, respectively. It derives from an alpha-L-Fucp-(1->2)-alpha-L-Arap.	C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O
91666451	The molecule is an organophosphate oxoanion obtained by deprotonation of the carboxy and phosphate OH groups of (9S,10R)-10-hydroxy-9-(phosphonooxy)octadecanoic acid; major species at pH 7.3. It is an organophosphate oxoanion and a hydroxy monocarboxylic acid anion. It is a conjugate base of a (9S,10R)-10-hydroxy-9-(phosphonooxy)octadecanoic acid.	CCCCCCCC[C@H]([C@H](CCCCCCCC(=O)[O-])OP(=O)([O-])[O-])O
71768081	The molecule is a single-stranded DNA oligonucleotide comprised of four deoxyadenosine, two thymidine residues and one deoxycytidine residue connected by 3'->5' phosphodiester linkages in the sequence AATTCAG.	CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O[C@H]3C[C@@H](O[C@@H]3COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O[C@H]5C[C@@H](O[C@@H]5CO)N6C=NC7=C(N=CN=C76)N)N8C=NC9=C(N=CN=C98)N)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C(N=CN=C21)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C(N=CN=C21)N)O
86290136	The molecule is a steroid acid anion that is the conjugate base of 3-oxo-23,24-bisnorchol-4-en-22-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 3-oxo-23,24-bisnorchol-4-en-22-oic acid.	C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)C(=O)[O-]
137333847	The molecule is a steroid acid anion that is the conjugate base of 3beta-hydroxy-9beta-9,19-cyclolanost-24-en-28-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 3beta-hydroxy-9beta-9,19-cyclolanost-24-en-28-oic acid.	C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H]([C@@]5(C)C(=O)[O-])O)C)C
137349618	The molecule is a glycophytoceramide having a 4-O-allyl-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. It derives from an alpha-D-galactose.	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCC=C)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O
86289288	The molecule is a pyrrolizine alkaloid cation that is the conjugate acid of seneciphylline obtained by protonation of the tertiary amino group. Major microspecies at pH 7.3 It is a conjugate acid of a seneciphylline.	C/C=C\\1/C[C@H]([C@@](C(=O)OCC2=CC[NH+]3[C@H]2[C@@H](CC3)OC1=O)(C)O)C
15924888	The molecule is a bufadienolide glycoside that is 1,3,5,11,14,19-hexahydroxy-12,19-dioxobufa-20,22-dienolide attached to a 4,6-dideoxy-3-O-acetyl-beta-D-arabino-hexopyranosyl residue at position 3 via a glycosidic linkage. It has a role as a plant metabolite. It is a bufadienolide glycoside, an acetate ester, a 14beta-hydroxy steroid, a 5beta-hydroxy steroid, a 19-oxo steroid, a 3beta-hydroxy steroid, a 6-oxo steroid, a 12beta-hydroxy steroid and a secondary alpha-hydroxy ketone. It derives from a bufanolide.	CC(=O)O[C@H]1C[C@@]2([C@@H]3[C@@H](CC[C@@]2(C[C@H]1OC(=O)C)O)[C@]4(CC[C@@H]([C@]4(C(=O)[C@H]3O)C)C5=COC(=O)C=C5)O)C
71464507	The molecule is an O-acylcarnitine having (11Z)-icosenoyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, an ammonium betaine and a carboxylic ester. It derives from a carnitine.	CCCCCCCC/C=C\\CCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
174734	The molecule is a member of morpholines, an anthracycline antibiotic, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It derives from a doxorubicin.	C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N6CCOCC6C#N)O
5169	The molecule is a member of the class of imidazoles carrying 2-fluorophenyl, pyridin-4-yl and hydroxy substituents at positions 1, 2 and 4 respectively. It has a role as an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor. It is a member of imidazoles, a member of pyridines, a member of monofluorobenzenes and a member of phenols.	C1=CC(=CC=C1C2=NC(=C(N2)C3=CC=NC=C3)C4=CC=C(C=C4)F)O
53477625	The molecule is a tetrasaccharide comprising residues of galactose, N-acetylglucosamine, galactose and N-acetylglucosamine in a linear sequence, joined by beta-(1->4)-, beta-(1->3)-, and beta-(1->4)-linkages, respectively. It is an amino tetrasaccharide and a glucosamine oligosaccharide.	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)NC(=O)C)O)CO)CO)O)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O
518964	The molecule is a chlorocarboxylate that is the conjugate base of chloroacetic acid. It has a role as a food preservative. It derives from an acetate. It is a conjugate base of a chloroacetic acid.	C(C(=O)[O-])Cl
103996	The molecule is a member of the class of acetamides that is acetamide in which a hydrogen attached to the nitrogen is substituted by a 3-chloro-4-aminophenyl group. It is a member of acetamides, a member of monochlorobenzenes and a substituted aniline. It derives from an acetic acid.	CC(=O)NC1=CC(=C(C=C1)Cl)N
46846236	The molecule is an S-acyl-4'-phosphopantetheine obtained by formal condensation of the thiol group of D-pantetheine 4'-phosphate with the carboxy group of octanoic acid. It has a role as a mouse metabolite. It derives from an octanoic acid. It is a conjugate acid of a S-octanoyl-4'-phosphopantetheine(2-).	CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O
11313622	The molecule is a thiazolidinone that is 1,3,4-thiadiazolidine-2,5-dione which is substituted at position 4 by a benzyl group and at position 3 by a naphthalen-1-yl group. It is a thiazolidinone, a member of naphthalenes and a member of benzenes.	C1=CC=C(C=C1)CN2C(=O)N(SC2=O)C3=CC=CC4=CC=CC=C43
6857451	The molecule is an idarate(2-) that is the conjugate base of L-idarate(1-). It is a conjugate base of a L-idarate(1-). It is an enantiomer of a D-idarate(2-).	[C@H]([C@@H]([C@H](C(=O)[O-])O)O)([C@H](C(=O)[O-])O)O
122391271	The molecule is a beta-D-glucoside that is the 2-aminoethyl glycoside of a disaccharide consisting of beta-D-glucosyl and beta-D-glucuronosyl residues linked (1->4). It is a beta-D-glucoside and a disaccharide derivative.	C(CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)O)O)N
6436639	The molecule is a (1E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-ol that has S configuration at the chiral centre. It is a enantiomer of a (R)-uniconazole. It is a conjugate base of a uniconazole P(1+).	CC(C)(C)[C@@H](/C(=C\\C1=CC=C(C=C1)Cl)/N2C=NC=N2)O
70698388	The molecule is a carboxylic ester that is the benzoate ester of thymidine 3'-monophosphate, in which the hydroxy of the phosphate group is substituted by a 3-[(carbamoylamino)oxy]propyl group. It is a nucleoside phosphate analogue and a benzoate ester. It derives from a thymidine 3'-monophosphate.	CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COC(=O)NCCC(=O)OC(=O)C3=CC=CC=C3)O
5479539	The molecule is a fourth-generation cephalosporin antibiotic having {1-[1-(2-adamantyl)ethyl]-1H-cyclopropyl}methyl and [(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino side groups located at positions 3 and 7 respectively. It is a cephalosporin, a member of thiadiazoles and a member of adamantanes.	CO/N=C(/C1=CSC(=N1)N)\\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)C[N+]4=CC=CC5=C4CCC5)C(=O)[O-]
62712	The molecule is a hydrate that is the monohydrate form of iron(II) sulfate. It is a hydrate, an iron molecular entity and a metal sulfate. It contains an iron(II) sulfate.	O.[O-]S(=O)(=O)[O-].[Fe+2]
72193699	The molecule is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of 3-oxodecanedioic acid. It is a conjugate acid of a 3-oxodecanedioyl-CoA(5-).	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCCCCC(=O)O)O
71627173	The molecule is a disaccharide derivative in which an N-acetyl-alpha-D-galactosaminyl-(1->4)-alpha-D-galactosamine disaccharide is linked glycosidically to biotin via a (21-oxo-3,6,9,12,15,18-hexaoxa-22-azapentacosan-1-yl)amino spacer. One of a set of synthesised biotinylated oligo-alpha-(1->4)-D-galactosamines comprising from two to six monosaccharide units, along with their N-acetylated derivatives (PMID:31913631), aimed at analysing the specificity of the antibody responses to a complex exopolysaccharide galactosaminogalactan found in Aspergillus fumigatus, the most important airborne human fungal pathogen in industrialized countries. It is a member of biotins and a disaccharide derivative.	CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NCCCOCCOCCOCCCNC(=O)COCCOCCOCC(=O)NCCCOCCOCCOCCCNC(=O)CCSSCCNC(=O)CCCC[C@H]2[C@@H]3[C@H](CS2)NC(=O)N3)NC(=O)[C@H](CC4=CC=CC=C4)C[C@H]([C@H](CC5=CC=CC=C5)NC(=O)OC(C)(C)C)O
419775	The molecule is an isoquinoline alkaloid that is 5,6,10,11-tetrahydro-5,11-epiminodibenzo[a,e][8]annulene substituted at positions 2, 3, 8 and 9 by methoxy groups. It is an isoquinoline alkaloid, an organic heterotetracyclic compound, an aromatic ether and a tertiary amino compound. It is a conjugate base of a pavine(1+).	COC1=C(C=C2C3CC4=CC(=C(C=C4C(N3)CC2=C1)OC)OC)OC
445125	The molecule is a lipoic acid having (S)-configuration. It has a role as a metabolite and a human metabolite. It is a conjugate acid of a (S)-lipoate. It is an enantiomer of a (R)-lipoic acid.	C1CSS[C@H]1CCCCC(=O)O
442422	The molecule is a carbobicyclic compound that is 1,2,3,4,4a,5,8,8a-octahydronaphthalene which is substituted by a formyl group at position 1 and a methyl group at position 4 (the 1S,4R,4aR,8aR isomer). A sesquiterpenoid intermediate in the biosynthesis of artemisinin from artemisinic alcohol in Artemisia annua. It is a sesquiterpenoid, a carbobicyclic compound, an aldehyde and a member of octahydronaphthalenes.	C[C@H]1CC[C@@H]([C@@H]1C=O)C(=C)C=O
71508666	The molecule is a dihydroxydocosahexaenoic acid that is (4Z,7Z,11E,13E,15Z,19Z)-docosahexaenoic acid in which the two hydroxy substituents are located at positions 10 and 17 (the 10S,17S-stereoisomer). It has a role as a human xenobiotic metabolite, an anti-inflammatory agent and a specialised pro-resolving mediator. It is a dihydroxydocosahexaenoic acid and a secondary allylic alcohol. It is a conjugate acid of an aspirin-triggered protectin D1(1-).	CC/C=C\\C[C@H](/C=C\\C=C\\C=C\\[C@@H](C/C=C\\C/C=C\\CCC(=O)O)O)O
86583413	The molecule is a 1-acyl-sn-glycero-3-phosphoserine(1-) that is the conjugate base of 1-stearoyl-sn-glycero-3-phosphoserine; major species at pH 7.3. It is a conjugate base of a 1-stearoyl-sn-glycero-3-phosphoserine.	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@@H](C(=O)[O-])[NH3+])O
72715816	The molecule is an anthracycline that is the 4-O-methyl derivative of rhodomycin D. It is an aminoglycoside, a deoxy hexoside, a monosaccharide derivative, a member of tetracenequinones, a methyl ester and a member of p-quinones. It derives from an aklavinone and a rhodomycin D. It is a conjugate base of a 4-O-methylrhodomycin D(1+).	CC[C@]1(C[C@@H](C2=C([C@H]1C(=O)OC)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4OC)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)N)O
135563791	The molecule is cyclic tetraadenylate; major species at pH 7.3. It is an adenyl ribonucleotide, a cyclic oligonucleotide and an organophosphate oxoanion.	C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(OC[C@@H]5[C@H]([C@H]([C@@H](O5)N6C=NC7=C(N=CN=C76)N)O)OP(=O)(OC[C@@H]8[C@H]([C@H]([C@@H](O8)N9C=NC2=C(N=CN=C29)N)O)OP(=O)(OC[C@@H]2[C@H]([C@H]([C@@H](O2)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(OC[C@@H]2[C@H]([C@H]([C@@H](O2)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(OC[C@@H]2[C@H]([C@H]([C@@H](O2)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O1)[O-])[O-])[O-])[O-])[O-])[O-]
49791945	The molecule is an organophosphate oxoanion, a monocarboxylic acid anion and a ribose phosphate. It is a conjugate base of a [1-(5-phospho-D-ribosyl)imidazol-4-yl]acetic acid.	C1=C(N=CN1C2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O)CC(=O)[O-]
56845520	The molecule is a 2-[((R)-1-methoxypropan-2-yl]-4,5-dimethylthiophene-3-carboxamide that has S configuration at the chiral centre. It has a role as a (S)-{1-[(2-chloroacetyl)(6-methylthiophen-3-yl)amino]-1-methoxypropan-2-yl}methyl cation. It is an enantiomer of a (R)-{1-[(2-chloroacetyl)(6-methylthiophen-3-yl)amino]-1-methoxypropan-2-yl}methyl cation.	CC1=CSC(=C1N([C@H](C)COC)C(=O)CCl)C
70698350	The molecule is hexaanionic form of precorrin-7 arising from global deprotonation of the carboxy groups and protonation of the imine nitrogen. It is a conjugate base of a precorrin-7.	CC1C2=N[C@@](CC3=C([C@](C(=[NH+]3)/C=C\\4/[C@H]([C@]([C@@](N4)([C@H]5[C@@H]([C@@](C1=N5)(C)CCC(=O)[O-])CC(=O)[O-])C)(C)CC(=O)[O-])CCC(=O)[O-])(C)CC(=O)[O-])CCC(=O)[O-])(C(=C2CCC(=O)[O-])C)C
86289619	The molecule is an N-acylphytosphingosine-1-phosphoethanolamine in which the N-acyl group is specified as hexadecanoyl. It derives from a N-hexadecanoylphytosphingosine. It is a tautomer of a N-hexadecanoylphytosphingosine-1-phosphoethanolamine zwitterion.	CCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCCN)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O
60834	The molecule is a hydrochloride obtained by reaction of lisofylline with one equivalent of hydrochloric acid. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an antidepressant, an EC 3.1.1.8 (cholinesterase) inhibitor, a muscarinic antagonist and a NMDA receptor antagonist. It contains a lisofylline.	CNCC[C@@H](C1=CC=CS1)OC2=CC=CC3=CC=CC=C32.Cl
9889323	The molecule is a decazocane that is 1,7,10,13,16,19-hexahydroxydecazocane in which each of the hydrogens is replaced by a nitro group. It has a role as an explosive. It is a decazocane and a N-nitro compound.	C12C3N(C4C(N3[N+](=O)[O-])N(C(N1[N+](=O)[O-])C(N2[N+](=O)[O-])N4[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
17204	The molecule is a member of the class of azobenzenes that is azobenzene in which one of the phenyl groups is substituted at position 4 by a dimethylamino group. It is a potent liver carcinogen. It has a role as a carcinogenic agent. It is a member of azobenzenes and a tertiary amino compound.	CCN(CC)C1=CC=C(C=C1)N=NC2=CC=CC=C2
3617485	The molecule is an organic cation that is phenoxazin-5-ium substituted by a methyl group at position 2, an amino group at position 3 and two ethyl groups at position 7. The tetrachlorozincate salt is the histological dye 'brilliant cresyl blue'.	CC[N+](=C1C=CC2=NC3=C(C=C(C(=C3)C)N)OC2=C1)CC
24755496	The molecule is a tricarboxylic acid trianion. It is a conjugate base of a homoisocitrate(2-). It is a conjugate acid of a homoisocitrate(4-).	[H+].[H+].C(CC(=O)[O-])C(C(C(=O)[O-])O)C(=O)[O-]
91851341	The molecule is a disaccharide that is beta-D-glucopyranose in which the hydroxy group at position 3 has been converted into the corresponding alpha-L-arabinopyranoside. It derives from a beta-D-glucose and an alpha-L-arabinopyranose.	C1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O)CO)O)O)O)O)O
224389	The molecule is a dicarboxylic acid that is the 3-amino derivative of adipic acid. It has a role as a human metabolite and a Daphnia magna metabolite. It derives from an adipic acid. It is a conjugate acid of a 3-aminoadipate(2-) and a 3-ammonioadipate(2-).	C(CC(=O)O)C(CC(=O)O)N
53356665	The molecule is a cysteine derivative that is the S-(geranylgeranyl) derivative of L-cysteine. It is a thioether, a L-cysteine derivative and a non-proteinogenic L-alpha-amino acid. It derives from a (E,E,Z)-geranylgeraniol.	C/C(=C\\CC/C(=C/CSC[C@@H](C(=O)O)N)/C)/CC/C=C(/C)\\CO
440171	The molecule is a glycerol cyclic phosphate. It has a role as a human metabolite and a mouse metabolite. It derives from a glycerol. It is a conjugate acid of a glycerol 1,2-cyclic phosphate(1-).	C1C(OP(=O)(O1)O)CO
70678705	The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoic acid. It is a member of n-3 PUFA and a product of alpha-linolenoic acid metabolism. It has a role as a mouse metabolite. It is an unsaturated fatty acyl-CoA and a long-chain fatty acyl-CoA. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-CoA(4-).	CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
122164861	The molecule is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of alpha-D-Gal-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol; major species at pH 7.3. It is a conjugate base of an alpha-D-Gal-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol.	CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)([O-])OP(=O)([O-])O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C
5321010	The molecule is a ent-kaurane diterpenoid isolated from Isodon henryi and has been shown to exhibit cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a cyclic ketone, a tetracyclic diterpenoid, an ent-kaurane diterpenoid, a secondary alcohol and a bridged compound.	CC1(CC[C@@H]([C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2CC[C@H]([C@H]4O)C(=C)C5=O)(OC3)O)O)O)C
25201443	The molecule is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of 3-aminobutanoic acid; major species at pH 7.3. It is a conjugate acid of a 3-aminobutyrate. It is a tautomer of a 3-aminobutanoic acid.	CC(CC(=O)[O-])[NH3+]
131801223	The molecule is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and a 23-phenyltricosanoyl group attached to the nitrogen. It derives from an alpha-D-galactose.	CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCCCCCCCCCCCCCCCC2=CC=CC=C2)O)O
688070	The molecule is a member of the class of (trifluoromethyl)benzenes consisting of trans-cinnamic acid having a trifluoromethyl substituent at the para-position. It is a member of cinnamic acids, a member of styrenes and a member of (trifluoromethyl)benzenes. It derives from a trans-cinnamic acid.	C1=CC(=CC=C1/C=C/C(=O)O)C(F)(F)F
5462311	The molecule is a borane that consists of a single boron atom bearing a single hydrogen. It is the parent hydride of the class of boranes. It is a member of boranes and a mononuclear parent hydride.	[B]
91698819	The molecule is a beta-diketone that is nonadecane in which the methylene hydrogens at positions 4 and 6 have been replaced by oxo groups. It has a role as a plant metabolite and a bacterial metabolite. It derives from a hydride of a nonadecane.	CCCCCCCCCCCCCC(=O)CC(=O)CCCC
442426	The molecule is a dialdehyde that is cyclopentanecarbaldehyde substituted by a methyl group at position 2 and a 1-methyl-2-oxoethyl group at position 5 (the 2R,5R,7S-diastereomer). It has a role as a plant metabolite and a bacterial metabolite. It is a dialdehyde and a monoterpenoid.	C[C@H]1CC[C@@H]([C@@H]1C=O)[C@@H](C)C=O
47499	The molecule is a second-generation cephamycin antibiotic. It has a role as an antibacterial drug. It derives from a cephalothin.	CN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@](C3=O)(NC(=O)C(C4=CC=C(C=C4)O)C(=O)O)OC)OC2)C(=O)O
8184	The molecule is a primary alcohol that is decane in which a hydrogen from one of the methyl groups is substituted by a hydroxy group. It has a role as a plant metabolite, a flavouring agent and a fragrance. It is a primary alcohol and a fatty alcohol. It derives from a hydride of a decane.	CCCCCCCCCCCO
135460129	The molecule is an organic cation obtained by protonation of the free amino group of Gallamin blue. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a Gallamin blue.	CN(C)C1=CC2=C(C=C1)NC3=C(O2)C(=O)C(=O)C=C3C(=O)[NH3+]
