cid	Caption	SMILES
cid	Caption	SMILES
5354212	The molecule is a 3-oxo Delta(4)-steroid that is androst-4-ene carrying three oxo-substituents at positions 3, 11 and 17. It has a role as an androgen, a human urinary metabolite, a marine metabolite and an EC 1.1.1.146 (11beta-hydroxysteroid dehydrogenase) inhibitor. It is a 3-oxo-Delta(4) steroid, a 17-oxo steroid, an androstanoid and an 11-oxo steroid. It derives from a hydride of an androstane.	N/A
53239731	The molecule is an amino tetrasaccharide in which an alpha-L-fucosyl residue is linked (1->2) to the middle galactosyl residue of an N-acetyl-alpha-D-galactosaminyl-(1->4)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine trisaccharide. It has a role as an epitope. It is a galactosamine oligosaccharide, a glucosamine oligosaccharide and an amino tetrasaccharide.	N/A
49859627	The molecule is an indolylmethylglucosinolate that is the conjugate base of neoglucobrassicin, obtained by deprotonation of the sulfo group. It is a conjugate base of a neoglucobrassicin.	N/A
3955	The molecule is a tertiary amino compound that is 4-(N,N-dimethylamino)-N-(2-phenylethyl)-2-hydroxypiperidin-1-one in which the piperidine NH group is substituted by a 4-chlorophenyl group and the hydrogens attached to the nitrogen are substituted by methyl groups. It is a member of monochlorobenzenes, a tertiary amino compound, a member of phenols and a tertiary alcohol.	N/A
440649	The molecule is a thiamine phosphate having a 1-hydroxyethyl substituent at the 2-position on the thiazolium ring and an O-diphosphate moiety. It is a thiamine phosphate and a 1,3-thiazolium cation. It is a conjugate acid of a 2-(1-hydroxyethyl)thiamine diphosphate(2-).	N/A
5780	The molecule is a hexitol that is hexane-1,2,3,4,5,6-hexol having (2R,3R,4S,5R) configuration; the D-enantiomer of altritol. It has a role as an algal metabolite and a marine metabolite.	N/A
52929771	The molecule is a 1-(alk-1-enyl)-sn-glycero-3-phosphate in which the alk-1-enyl group is specified as (Z)-octadec-1-enyl. It derives from an oleic acid. It is a conjugate acid of a 1-[(1Z)-octadec-1-enyl]-sn-glycero-3-phosphate(2-).	N/A
56955923	The molecule is an organoarsonic acid anion. It is a conjugate base of a benzarinic acid. It is a conjugate acid of a benzarinate(2-).	N/A
69527	The molecule is a dodecanoate ester resulting from the formal condensation of the carboxy group of dodecanoic acid with the hydroxy group of dodecan-1-ol. It derives from a dodecan-1-ol.	N/A
86289485	The molecule is a member of the class of naphthoates that is 1-naphthoate substituted at positions 3 and 5 by hydroxy and methyl groups respectively; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a 3-hydroxy-5-methyl-1-naphthoic acid.	N/A
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 (9S,10R)-10-hydroxy-9-(phosphonatooxy)octadecanoate.	N/A
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 is an amino tetrasaccharide and a galactosamine oligosaccharide.	N/A
23674745	The molecule is an organic sodium salt having loxoprofen(1-) as the counterion. The parent acid, loxoprofen, is a prodrug that is rapidly converted to its active trans-alcohol metabolite following oral administration. 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 and an antipyretic. It contains a loxoprofen(1-).	N/A
70678725	The molecule is an organobromine compound that is a 19-membered macrocyclic lactam isolated from the marine sponge Ianthella and has been shown to exhibit calcium channel modulatory activity. It has a role as a metabolite and a calcium channel modulator. It is a cyclic ether, a ketoxime, a lactam, a macrocycle, an organobromine compound and a polyphenol.	N/A
69212	The molecule is a member of the class of 1,4-benzoquinones that is 1,4-benzoquinone in which the hydrogens at positions 2 and 5 are substituted by methyl and hydroxy groups, respectively. It has a role as a metabolite, an immunological adjuvant, an anticoagulant and an antineoplastic agent. It is a member of 1,4-benzoquinones and a member of phenols.	N/A
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 antimycobacterial and anti-inflammatory activities. It has a role as a plant metabolite, an antimycobacterial drug and an anti-inflammatory agent. It is a limonoid, a tetracyclic triterpenoid, an acetate ester, a cyclic terpene ketone and a member of furans.	N/A
5471966	The molecule is a tricyclic triterpenoid isolated from Poria cocos. It has a role as a fungal metabolite. It is a dicarboxylic acid, a secondary alcohol and a tricyclic triterpenoid.	N/A
13376	The molecule is a monocarboxylic acid amide and an alpha-CH2-containing aldehyde. It has a role as a human metabolite and a mouse metabolite. It derives from a butanal.	N/A
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 quinolinium ion, a benzoxazolium ion, a quaternary ammonium ion and a cyanine dye.	N/A
86289860	The molecule is a dihydroxy monocarboxylic acid that is 12-hydroxylauric acid in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a 3-hydroxy carboxylic acid, an omega-hydroxy fatty acid, a dihydroxy monocarboxylic acid, a medium-chain fatty acid and a (3R)-3-hydroxy fatty acid. It derives from a 12-hydroxylauric acid.	N/A
14345637	The molecule is a 1,2-diglyceride where arachidonoyl and oleoyl are the two acyl groups. It derives from an arachidonic acid and an oleic acid.	N/A
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 has a role as a human metabolite. It is a benzothiazine, a dicarboxylic acid, a member of phenols and a non-proteinogenic alpha-amino acid.	N/A
11060176	The molecule is an amino trisaccharide consisting of 2-amino-2-deoxy-beta-D-glucopyranose, beta-D-galactopyranose and 2-amino-2-deoxy-D-glucopyranose residues joined in sequence by (1->4) glycosidic bonds. It is an amino trisaccharide and a primary amino compound. It derives from a beta-D-Galp-(1->4)-D-GlcpNAc and a beta-D-Galp-(1->4)-beta-D-GlcpNAc.	N/A
279	The molecule is a glutamic acid derivative that is glutamic acid substituted by a carbamoyl group at the nitrogen atom. It has a role as a human metabolite. It is a glutamic acid derivative and a member of ureas.	N/A
135814272	The molecule is a monocarboxylic acid anion that is the conjugate base of ent-Photinus luciferin, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an ent-Photinus luciferin. It is an enantiomer of a Photinus luciferin(1-).	N/A
72189985	The molecule is a FAHFA obtained by formal condensation of the carboxy group of palmitic acid with the hydroxy group of 11-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 an 11-PAHSA(1-).	N/A
443078	The molecule is a steroid glucosiduronic acid having androsterone as the steroid component. It has a role as a metabolite, a human metabolite and a mouse metabolite. It is a beta-D-glucosiduronic acid and a steroid glucosiduronic acid. It derives from an androsterone and a beta-D-glucuronic acid.	N/A
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-).	N/A
68057	The molecule is an ortho-fused bicyclic hydrocarbon that is 1,2-dihydronaphthalene substituted by methyl groups at positions 1, 1 and 5 respectively. It has a role as a metabolite. It is an ortho-fused bicyclic hydrocarbon and a member of dihydronaphthalenes. It derives from a hydride of a 1,2-dihydronaphthalene.	N/A
134160296	The molecule is a branched octasaccharide derivative comprising one 5-deoxy-5-(methylsulfanyl)xylofuranose, one mannopyranose and six D-arabinofuranose units, in an assembly consisting of two of the arabinose residues linked alpha(1->5), with 5-deoxy-5-(methylsulfanyl)-beta-xylofuranosyl-(1->4)-alpha-mannosyl-(1->5)-beta-arabinosyl-(1->2)-alpha-arabinosyl and beta-arabinosyl-(1->2)-alpha-arabinosyl units linked to respectively the 3- and 5-positions of the arabinose residue distal from the reducing-end residue.	N/A
6433272	The molecule is a macrolide antibiotic isolated from the culture broth of the myxobacterium Sorangium cellulosum and has been found to be active against Gram-positive bacteria. It has a role as a metabolite and an antibacterial agent. It is a hydroxy monocarboxylic acid and a macrolide antibiotic.	N/A
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 and a monosaccharide derivative.	N/A
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 S,S-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.	N/A
25031915	The molecule is an aromatic ether that is the 3-phenoxybenzyl ether of 3-(piperidin-1-yl)propan-1-ol. It has a role as a H1-receptor antagonist, an anti-allergic agent and an anticoronaviral agent. It is a member of piperidines, a member of pyridines, an aromatic ether and a member of benzamides.	N/A
443144	The molecule is a methyl ketone that is acetone in which one of the hydrogens is replaced by a 1-methylpyrrolidin-2-yl group (the S-enantiomer). It is a N-alkylpyrrolidine, a methyl ketone and a tertiary amino compound.	N/A
108086	The molecule is a 5-oxo monocarboxylic acid that is pyruvic acid in which one of the methyl hydrogens is substituted by a 5,6-dioxopyrrolidin-2-yl group. It has a role as a bacterial metabolite. It is a pyrrolidinone, a pyrrolidinone, a member of pyrrolidin-2-ones and a monocarboxylic acid. It derives from a pyruvic acid. It is a conjugate acid of a 5-(5-oxopyrrolidin-2-yl)pyruvate.	N/A
14212362	The molecule is a purine ribonucleoside 5'-monophosphate having adenine as the nucleobase. It has a role as an EC 3.1.3.11 (fructose-bisphosphatase) inhibitor, an EC 3.1.3.1 (alkaline phosphatase) inhibitor, an adenosine A1 receptor agonist, a nutraceutical, a micronutrient, a fundamental metabolite and a cofactor. It is an adenosine 5'-phosphate and a purine ribonucleoside 5'-monophosphate. It is a conjugate base of an adenosine 5'-monophosphate(1+). It is a conjugate acid of an adenosine 5'-monophosphate(2-).	N/A
73271	The molecule is a pyrimidinemonocarboxylic acid that is uracil bearing a carboxymethyl substituent at position C-6. It has a role as a metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from a uracil. It is a conjugate acid of an orotate.	N/A
5280695	The molecule is a 7-hydroxyflavonol that is quercetin substituted by a methoxy group at position 8. It has a role as a plant metabolite. It is a tetrahydroxyflavone, a 7-hydroxyflavonol and a monomethoxyflavone. It derives from a quercetin.	N/A
119035	The molecule is a derivative of benzoquinone carrying a 5-methyl substituent; and methoxy substituents at positions 2 and 3. The core structure of the ubiquinone group of compounds. It has a role as an Escherichia coli metabolite and a human metabolite.	N/A
121596220	The molecule is an O-acylcarnitine having methylmalonyl 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. It is a conjugate base of an O-methylmalonylcarnitine(1-).	N/A
30951	The molecule is a monocarboxylic acid that is phenylacetic acid carrying a 4-chloro substituent. It is used as an intermediate for pharmaceuticals and other organic synthesis. It has been found to inhibit the germination of cress and lettuce seeds. It has a role as a plant metabolite, a plant growth retardant and an Aspergillus metabolite. It is a monocarboxylic acid and an aromatic ether. It derives from a phenylacetic acid.	N/A
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). It is an amino disaccharide, an oligosaccharide sulfate, a galactosamine oligosaccharide and a glucosamine oligosaccharide.	N/A
514186	The molecule is an L-tyrosine derivative that is O-sulfo-L-tyrosine in which the phenolic hydrogen has been replaced by a sulfo group. It is an O-sulfoamino acid, a L-tyrosine derivative, a non-proteinogenic L-alpha-amino acid and an aromatic ether. It is a conjugate acid of an O-sulfo-L-tyrosine(1-).	N/A
11001318	The molecule is a member of the class of 1,3-benzoxazoles that is 2,3-dihydro-1,3-benzoxazole substituted by a chloro group at position 7, a hydroxy group at position 3 and a carboxy group at position 6. It is a member of 1,3-benzoxazoles, an organochlorine compound and a monocarboxylic acid.	N/A
97783	The molecule is a medium-chain fatty acid that is decanoic acid substituted at position 2 by a hydroxy group. It is a 2-hydroxy fatty acid and a medium-chain fatty acid. It derives from a decanoic acid. It is a conjugate acid of a 2-hydroxydecanoate.	N/A
5284552	The molecule is the (1R,2S,1'R,2'S)-diastereoisomer of doxacurium. It is a quaternary ammonium ion, a diester and a succinate ester. It is an enantiomer of a (1S,2R,1'S,2'R)-doxacurium.	N/A
25244168	The molecule is a C4-dicarboxylate that is the Z-isomer of but-2-enedioate(2-) It has a role as a plant metabolite. It is a butenedioate, a C4-dicarboxylate and a maleate. It is a conjugate base of a maleate(1-).	N/A
46931152	The molecule is a cardiolipin in which the phosphatidyl acyl groups at positions 1, 1' and 2 are specified as linoleoyl, while that at position 2' is specified as oleoyl. It derives from a linoleic acid and an oleic acid. It is a conjugate acid of a 1,1',2-trilinoleoyl-2'-oleoyl cardiolipin(2-).	N/A
108976	The molecule is a 2,4-diaminobutyric acid that has S-configuration. It has a role as a plant metabolite. It derives from a butyric acid. It is a conjugate base of a L-2,4-diazaniumylbutyrate. It is a conjugate acid of a L-2,4-diaminobutyrate. It is an enantiomer of a D-2,4-diaminobutyric acid.	N/A
54699185	The molecule is a member of the class of 2-benzofurans that is 3-butenol substituted by a 4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl substituent at position 2. It has been isolated from Penicillium purpurogenum. It has a role as a Penicillium metabolite. It is a tertiary alcohol, a member of 2-benzofurans and a member of phenols.	N/A
6245	The molecule is a ribonucleoside composed of a molecule of adenine attached to a ribofuranose moiety via a beta-N(9)-glycosidic bond. It has a role as an anti-arrhythmia drug, a vasodilator agent, an analgesic, a human metabolite and a fundamental metabolite. It is a purines D-ribonucleoside and a member of adenosines. It derives from an adenine.	N/A
31101	The molecule is alpha-Ergocryptine in which a single bond replaces the double bond between positions 9 and 10. It derives from an alpha-ergocryptine. It derives from a hydride of an ergotaman.	N/A
91828250	The molecule is a branched amino oligosaccharide 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 tetrasaccharide units linked (1->3) and (1->6). It is an amino oligosaccharide and a glucosamine oligosaccharide.	N/A
1119	The molecule is a sulfur oxoacid. It is a conjugate acid of a thiosulfite(1-). It is a tautomer of a sulfurothionous O,O-acid.	N/A
53239760	The molecule is a fifteen-membered glycopeptide comprising glycyl, 3-(1,3-thiazol-4-yl)alanyl, 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.	N/A
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.	N/A
10922936	The molecule is a member of the class of cinnamaldehydes that is cinnamaldehyde substituted by an acetoxy group at position 4 and a methoxy group at position 3 respectively. It is a member of cinnamaldehydes, a monomethoxybenzene and a member of phenyl acetates. It derives from an (E)-cinnamaldehyde.	N/A
71668339	The molecule is a polyunsaturated oxo fatty acid anion that is the conjugate base of 11-oxo-ETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion, an oxo fatty acid anion, a polyunsaturated fatty acid anion and an oxo-ETE anion. It is a conjugate base of an 11-oxo-ETE.	N/A
21953369	The molecule is a methyl-branched fatty acid anion that is the conjugate base of isotridecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an isotridecanoic acid.	N/A
91855080	The molecule is a glycosylglucose consisting of beta-D-xylopyranose and D-glucopyranose residues joined in sequence by a (1->3) glycosidic bond. It derives from a D-glucopyranose and a beta-D-xylose.	N/A
85904018	The molecule is a very long-chain primary fatty alcohol that is pentacosan-1-ol substituted by a methyl group at position 24. It derives from a pentacosan-1-ol. It derives from a hydride of a pentacosane.	N/A
57320776	The molecule is a cholestanoid that is 5alpha-cholesta-8-en-3beta-ol bearing two additional methyl substituents at position 4. It has a role as a mouse metabolite. It is a 3beta-sterol, a cholestanoid and a tetracyclic triterpenoid.	N/A
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 3',5'-cyclic purine nucleotide, an adenyl ribonucleotide, a secondary amino compound and a primary amino compound. It derives from a 3',5'-cyclic AMP.	N/A
3374	The molecule is an oxazinoquinolone carrying carboxy, fluoro, methyl and 4-methylpiperazino substituents. A synthetic fluoroquinolone antibacterial agent, it inhibits the supercoiling activity of bacterial DNA gyrase, halting DNA replication. It has a role as a DNA synthesis inhibitor, an antiinfective agent and an antibacterial drug. It is an oxazinoquinoline, a N-alkylpiperazine, a N-arylpiperazine, a 3-oxo monocarboxylic acid, an organic heterotricyclic compound, a quinolone antibiotic and a fluoroquinolone antibiotic.	N/A
124202362	The molecule is the glycosyloxyisoflavone which is the 7-O-glucuronide of prunetin. It is a hydroxyisoflavone, a glycosyloxyisoflavone and a member of 7-methoxyisoflavones. It derives from a prunetin.	N/A
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-glutathionyl-(14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid; major species at pH 7.3. It is a docosanoid anion and a peptide anion. It is a conjugate base of a (13R)-S-glutathionyl-(14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid.	N/A
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 has a role as an antiinfective agent. It is a homodetic cyclic peptide, an echinocandin, a semisynthetic derivative and an antibiotic antifungal drug. It derives from a pneumocandin B0.	N/A
439258	The molecule is an L-alpha-amino acid obtained by enzyme-mediated intramolecular cyclisation of L-cysteine. It has a role as a metabolite. It is a member of cystathionines and a L-cysteine derivative. It is a conjugate acid of a S-(3-aminopropyl)-L-cysteinate(1-).	N/A
91856628	The molecule is a branched trisaccharide in which the hydroxy groups at positions 3 and 4 have been converted into the corresponding alpha-D-glucopyranosyl and beta-D-glucopyranosyl derivatives, respectively. It derives from a beta-D-Glcp-(1->4)-alpha-D-Galp and an alpha-D-Glcp-(1->3)-alpha-D-Galp.	N/A
53380618	The molecule is a myo-inositol tetrakisphosphate that consists of myo-inositol having the four phospho groups located at positions 2, 3, 4 and 6 as well as a diphospho group at position 5. It derives from a myo-inositol. It is a conjugate acid of a 5-diphospho-1D-myo-inositol 1,3,4,6-tetrakisphosphate(11-).	N/A
23724670	The molecule is a trihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5, 6 and 4'. It is a trihydroxyflavanone and a member of 4'-hydroxyflavanones.	N/A
243	The molecule is a benzenedicarboxylic acid carrying carboxy groups at positions 1 and 4. One of three possible isomers of benzenedicarboxylic acid, the others being phthalic and isophthalic acids. It is a conjugate acid of a terephthalate(1-).	N/A
104881	The molecule is a 17alpha-hydroxy steroid that is the 17alpha-hydroxy derivative of progesterone. It has a role as a metabolite, a progestin, a human metabolite and a mouse metabolite. It is a 17alpha-hydroxy steroid, a 17alpha-hydroxy-C21-steroid and a tertiary alpha-hydroxy ketone. It derives from a progesterone.	N/A
75551	The molecule is a Good's buffer substance, pKa = 7.5 at 20 °C. It is a member of thiols and a thiol. It is a conjugate acid of a 2-(methylsulfanyl)ethanethioate. It is a tautomer of a 2-(methylsulfanyl)ethanethioic O-acid.	N/A
51041863	The molecule is a sialoheptaosylceramide where the sialoheptaosyl portion contains three sialic acid residues. It is a conjugate acid of an 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)(3-).	N/A
176983	The molecule is one of three isomeric monoterpenes differing in the positions of their two double bonds (beta- and gamma-terpinene being the others). In alpha-terpinene the double bonds are at the 1- and 3-positions of the p-menthane skeleton. It has a role as a volatile oil component and a plant metabolite. It is a monoterpene and a cyclohexadiene.	N/A
11460189	The molecule is a cyclic ketone and a ketoaldehyde. It has a role as an angiogenesis inhibitor. It derives from a cyclohexanone and a fumagalone.	N/A
102026334	The molecule is a glycoside that is curcumin substituted by a 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 trisaccharide derivative, an enone, an aromatic ether, an enol and a glycoside. It derives from a curcumin.	N/A
44123467	The molecule is an organic cation that is the conjugate acid of N-acetylputrescine; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a N-acetylputrescine.	N/A
137333888	The molecule is a secondary carboxamide resulting from the formal condensation of the carboxy group of piperidine-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 an ATP-competitive inhibitor of CDK2, CDK7 and CDK9 kinases and exhibits anti-cancer properties. It has a role as an apoptosis inducer, an antineoplastic agent, an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor and an angiogenesis inhibitor. It is a piperidinecarboxamide, a member of 1,3-oxazoles, a member of 1,3-thiazoles, an organic sulfide and a secondary carboxamide.	N/A
71362816	The molecule is a member of the class of cyclobutadipyrimidines that is 1,4a,4b,8,8a,8b-hexahydrocyclobuta[1,2-d:4,3-d']dipyrimidine-2,7-dione carrying two additional amino substituents at positions 4 and 5. It has a role as a Mycoplasma genitalium metabolite.	N/A
70698038	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 dimethoxybenzene, a member of phenols, a member of benzoic acids, a primary alcohol and a secondary alcohol.	N/A
33255	The molecule is a cephalosporin compound having (R)-mandelamido and N-methylthiotetrazole side-groups. It has a role as an antibacterial drug. It is a cephalosporin and a semisynthetic derivative. It is a conjugate acid of a cefamandole(1-).	N/A
72551571	The molecule is a monounsaturated fatty acyl-CoA(4-) arising from 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.	N/A
3692773	The molecule is an organic cation obtained by protonation of the ring nitrogen of acetylcholine. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an acetylcholine.	N/A
36690813	The molecule is an ammonium ion resulting from the protonation of the non-acylated nitrogen of N(1),N(8)-bis(coumaroyl)-spermidine. The major species at pH 7.3. It has a role as a plant metabolite. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a N(1),N(8)-bis(coumaroyl)spermidine.	N/A
34006	The molecule is a 2-oxo monocarboxylic acid that is 2-oxobutanoic acid with double bond at position 3. It has a role as a metabolite. It is a 2-oxo monocarboxylic acid and an ethyl ester.	N/A
86289694	The molecule is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,13R)-13-hydroxyoctadec-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,13R)-13-hydroxyoctadec-2-enoic acid. It is a conjugate acid of an ascr#19(1-).	N/A
2724	The molecule is a carbamate ester that is the resulting from the formal condensation of the carboxy group of 3,4-dihydroxybenzoic acid with methanol. It is a carbamate ester, a member of catechols and a carbamate ester.	N/A
117705	The molecule is a beta-D-galactoside having a 6-bromo-2-naphthyl substituent at the anomeric position. It has a role as a chromogenic compound. It is an organobromine compound and a beta-D-galactoside. It derives from a 6-bromo-2-naphthol.	N/A
91859262	The molecule is a branched amino tetrasaccharide consisting of N-acetyl-D-glucosamine at the reducing end having 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. It has a role as an antigen. It is an amino tetrasaccharide and a glucosamine oligosaccharide.	N/A
443277	The molecule is a member of the class of 1,3-thiazoles that is 2-[2-(p-chlorophenyl)-1,3-thiazol-4-yl]pyridin-3-amine in which one of the hydrogens attached to the nitrogen is replaced by a 4-methyl-1,3-thiazol-2-yl group. It is a member of 1,3-thiazoles, a member of monochlorobenzenes and a biaryl.	N/A
5460887	The molecule is a S-substituted glutathione that is glutathione in which the mercapto hydrogen has been replaced by a hydroxy group. It is a S-substituted glutathione and a thiosulfide. It is a tautomer of a S-(2-hydroxyethyl)glutathione zwitterion.	N/A
121596228	The molecule is a 5alpha-pregnane-3beta,20alpha-diol disulfate anion obtained by deprotonation of both sulfo groups of 5alpha-pregnane-3beta,20alpha-diol disulfate. It is a conjugate base of a 5alpha-pregnane-3beta,20alpha-diol disulfate.	N/A
23976	The molecule is a chromium oxide composed of a single chromium bound (oxidation state +6) to three oxygens; the acidic anhydride of chromic acid.	N/A
5280436	The molecule is a trifluoroacetamide resulting from the formal condensation of the amino group of 8-aminooctadec-8-enoic acid with trifluoroacetic acid. It is a secondary carboxamide and a trifluoroacetamide.	N/A
450268	The molecule is a monocarboxylic acid that is phenylacetic acid in which the hydrogen at position 3 on the benzene ring is replaced by a hydroxy group. It has a role as a human xenobiotic metabolite. It is a monocarboxylic acid and a member of phenols. It derives from an acetic acid. It is a conjugate acid of a 3-hydroxyphenylacetate.	N/A
6451149	The molecule is a member of the class of pyrazoles that is 1H-pyrazole which is substituted at positions 1, 3 and 5 by 4-(trifluoromethyl)phenyl, methyl and 3-(trifluoromethyl)phenyl groups, respectively. A cyclooxygenase-2 inhibitor, it is used in the treatment of arthritis. It has a role as a cyclooxygenase 2 inhibitor and a non-narcotic analgesic. It is a member of pyrazoles, a member of (trifluoromethyl)benzenes, a tertiary amino compound, a secondary amino compound and an aromatic ketone.	N/A
135563653	The molecule is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 3 and 6, a methoxy group at position 1 and a methyl group at position 4. It has been isolated from the fungus Aspergillus sydowii. It has a role as an Aspergillus metabolite. It is a member of xanthones, a member of phenols and an aromatic ether.	N/A
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 derives from an octadecanoic acid.	N/A
46931086	The molecule is a UDP-N-acetyl-3-O-(1-carboxylatovinyl)-D-glucosamine(3-) in which the anomeric centre of the glucosamine fragment has alpha-configuration. It is a conjugate base of an UDP-N-acetyl-3-O-(1-carboxyvinyl)-alpha-D-glucosamine.	N/A
25245067	The molecule is a lipid A derivative having an L-alpha-D-Hep-(1->3)-L-alpha-D-Hep-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo 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)2-(KDO)2-lipid A(6-).	N/A
54740347	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 conjugate base of an oxidized dinoflagellate luciferin.	N/A
1549302	The molecule is an arabinaric acid. It is a conjugate acid of a L-arabinarate(1-). It is an enantiomer of a D-arabinaric acid.	N/A
443250	The molecule is a 3-sulfolactic acid. It is a conjugate acid of a (S)-3-sulfonatolactate(2-). It is an enantiomer of a (R)-3-sulfolactic acid.	N/A
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 docosanoic acid. It has a role as a plant metabolite and an antineoplastic agent. It is a 1-monoglyceride and a fatty acid ester. It derives from a glycerol and a docosanoic acid.	N/A
7251185	The molecule is compound 524 in Scheme 3 from pmid:30468448. Produced by the same enzyme that produces CHEBI:144560 It derives from a parthenolide.	N/A
5460775	The molecule is an optically active form of prolinium having D-configuration. It has a role as a human metabolite. It is a conjugate acid of a D-proline. It is an enantiomer of a L-prolinium.	N/A
95070	The molecule is an N-acylglycine in which the acyl group is specified as octadecanoyl (stearoyl). 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 an octadecanoic acid. It is a conjugate acid of a N-octadecanoylglycinate.	N/A
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 (6''-O-p-coumaroyl)-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 cinnamate ester. It derives from a trans-4-coumaric acid.	N/A
4124016	The molecule is an organosulfonate oxoanion obtained by deprotonation of the sulfo groups of 5-[(4-acetamido-2-sulfophenyl)diazenyl]-6-amino-4-hydroxynaphthalene-2-sulfonic acid. It is a conjugate base of a Sirius scarlet GG (acid form).	N/A
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 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 an ether, a tirucallane triterpenoid and a cyclic terpene ketone.	N/A
11188	The molecule is a butyrate ester resulting from the formal condensation of the hydroxy group of propanol with the carboxy group of butyric acid. It has a role as a human metabolite, a plant metabolite and an insect attractant. It derives from a propan-1-ol.	N/A
9782	The molecule is a fluorinated steroid that is 9-fluoropregna-1,4-diene substituted by hydroxy groups at positions 11, 17 and 21, a methyl group at position 16 and oxo groups at positions 3 and 20. It is a synthetic member of the class of glucocorticoids. It has a role as an adrenergic agent, an antiemetic, an antineoplastic agent, an environmental contaminant, a xenobiotic, an immunosuppressive agent and an anti-inflammatory drug. It is a fluorinated steroid, a 3-oxo-Delta(1),Delta(4)-steroid, a glucocorticoid, a 20-oxo steroid, an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid and a 21-hydroxy steroid. It derives from a hydride of a pregnane.	N/A
6951135	The molecule is a N-methyl-L-phenylalanine, a N-methyl-L-alpha-amino acid and a N-methylphenylalanine. It is a conjugate acid of a N-methyl-L-phenylalaninate. It is an enantiomer of a N-methyl-D-phenylalanine.	N/A
6282	The molecule is an organic sodium salt that is the disodium salt of eosin b diphenol. It has a role as a fluorescent dye and a histological dye. It contains an eosin b(2-).	N/A
442439	The molecule is a flavanone glycoside that is 4'-methoxy-5,7-dihydroxyflavanone attached to a neohesperidose (alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranose) residue via a glycosidic linkage. It has been isolated from the fruits of Poncirus trifoliata and exhibits inhibitory activity against liopolysaccharide (LPS)-induced prostaglandin E2 and interleukin-6 (IL-6) production. It has a role as a plant metabolite. It is a monomethoxyflavanone, a flavanone glycoside, a disaccharide derivative, a neohesperidoside and a member of 4'-methoxyflavanones. It derives from a 4'-methoxy-5,7-dihydroxyflavanone.	N/A
25193530	The molecule is a member of the class of 1,3-thiazoles that is 2-[2-(pentan-3-ylidene)hydrazino]-1,3-thiazole carrying an additional 4-chlorophenyl substituent at position 4. It has a role as an EC 2.3.1.48 (histone acetyltransferase) inhibitor. It is a hydrazone, a member of 1,3-thiazoles and a member of monochlorobenzenes.	N/A
6919000	The molecule is the conjugate acid of (R)-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 (R)-nicotine. It is an enantiomer of a (S)-nicotinium(1+).	N/A
91819953	The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate and protonation of the amino group of [5-(aminomethyl)-3-furyl]methyl phosphate; major species at pH 7.3. It is a conjugate base of a [5-(aminomethyl)-3-furyl]methyl phosphate.	N/A
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. It is a conjugate base of a 1-oleoyl-2-palmitoyl-sn-glycero-3-phospho-L-serine.	N/A
35330	The molecule is a carboxylic ester obtained by formal condensation of the carboxy group of 3-hydroxy-4-methylbenzoic acid with the tertiary amino group of 4-[(3-tert-butyl-4-hydroxyphenyl)(phenyl)methyl]-2-methylpropanoic acid. It is isolated from the culture broth of Penicillium sp. SPF-32629 and acts as an inhibitor of the enzyme chymase (EC 3.4.21.39). It has a role as an antimicrobial agent, an EC 3.4.21.39 (chymase) inhibitor and a Penicillium metabolite. It is a carboxylic ester, a tertiary alcohol and a monohydroxybenzoic acid.	N/A
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 chondroitin sulfate degradation pathway. It has a role as a mouse metabolite.	N/A
173745	The molecule is an organobromine compound that is fluorescein bearing four bromo substituents at positions 2, 2', 4', 5' and 7'. It is a metabolite of fluorescein. It has a role as a marine xenobiotic metabolite. It is a xanthene dye, an organobromine compound and a member of benzodioxoles. It derives from a fluorescein.	N/A
45266740	The molecule is an organophosphate oxoanion obtained by deprotonation of the carboxy and phosphate OH groups of N-acetyl-D-muramic acid 6-phosphate. It is a conjugate base of a N-acetyl-D-muramic acid 6-phosphate.	N/A
70761166	The molecule is a member of the class of phenylureas that is urea in which one of the nitrogens is substituted by two 3-hydroxy-3-methylphenyl groups while the other is substituted by a 4-(p-hydroxyphenyl)butan-2-yl group. It is a potent, selective inhibitor of vascular endothelial growth factor and platelet-derived growth factor receptor tyrosine kinase. It has a role as an antineoplastic agent, an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor and an angiogenesis inhibitor. It is a member of phenylureas, a secondary alcohol and a member of phenols.	N/A
71581037	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 (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 derives from an icosanoyl-CoA. It is a conjugate acid of an (11Z,14Z)-3-oxoicosa-11,14-dienoyl-CoA(4-).	N/A
134131607	The molecule is an organic heterotetracyclic compound that is 3,4-dihydro-2H,12H-pyrano[2,3-a]xanthene substituted by a 3,4-dimethoxyphenyl group at position 2, hydroxy groups at positions 3, 5, 9 and 10 and a 2-methoxy-2-oxoethyl group at position 12 (the 2R,3R,12R stereoisomer). It is isolated from the barks of the Panamanian tree Maytenus blepharodes and exhibits antioxidant activity. It has a role as an antioxidant and a plant metabolite. It is an extended flavonoid, a cyclic ether, a polyphenol, an organic heterotetracyclic compound, a methyl ester and a member of pyrans.	N/A
78294	The molecule is a palmitate ester resulting from the formal condensation of palmitic acid with dodecan-1-ol. 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 dodecan-1-ol.	N/A
16122509	The molecule is a dipeptide obtained by formal condensation of the carboxy group of L-arginine with the amino group of L-aspartic acid. It derives from a L-arginine and a L-aspartic acid.	N/A
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, a pheromone and a plant metabolite. It derives from a hydride of a heptane.	N/A
45266759	The molecule is the conjugate base of N(2)-acetyl-L-ornithine; major species at pH 7.3. It is a conjugate base of a N(2)-acetyl-L-ornithine.	N/A
456309	The molecule is an optically active form of [2,8-bis(trifluoromethyl)quinolin-4-yl]-(2-piperidyl)methanol having (-)-(11S,2'R)-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 (+)-(11R,2'S)-erythro-mefloquine.	N/A
2763159	The molecule is a quinolone that is 1,4-dihydroquinoline substituted by a hydroxy group at position 2 and a methyl group at position 3. It has a role as a metabolite. It is a tautomer of a 2-hydroxy-3-methyl-1,4-dihydroquinoline.	N/A
10958189	The molecule is a carbamate ester that is valinamide in which one of the hydrogens attached to the amide nitrogen is replaced by a 1-(p-tolyl)ethyl group and the alpha-amino group has been converted to the corresponding isopropyl carbamate. It is a carbamate ester, a valine derivative and an amino acid amide.	N/A
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-).	N/A
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 heptyl groups respectively. It is a member of 2-pyranones and a heteroaryl hydroxy compound.	N/A
75447	The molecule is a sulfonamide in which the nitrogen is the piperidinyl nitrogen of a 2-(1,3-benzothiazol-2-yl)-7-sulfamoyl group and the sulfonyl sulfur carries a 4-methylbenzoyl substituent.	N/A
62672	The molecule is a hydrate that is the heptahydrate form of beryllium sulfate. It has a role as a carcinogenic agent and a genotoxin. It contains a beryllium sulfate.	N/A
6326776	The molecule is a glyceric acid derivative that is glyceric acid carrying a single hydroxy substituent at position 3. It has a role as a human metabolite. It is a glyceric acid and a secondary alcohol. It derives from a glyceric acid. It is a conjugate acid of a 3-hydroxy-L-glycerate.	N/A
13284402	The molecule is a heteroarenecarbaldehyde that is indole in which the hydrogen at position 3 has been replaced by a formyl group. It has a role as a plant metabolite, a human xenobiotic metabolite, a bacterial metabolite and a marine metabolite. It is a heteroarenecarbaldehyde, an indole alkaloid and a member of indoles.	N/A
86289482	The molecule is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of L-dopa; major species at pH 7.3. It is an enantiomer of a D-dopa zwitterion. It is a tautomer of a L-dopa.	N/A
118797962	The molecule is an (omega-1)-hydroxy fatty acid ascaroside obtained by obtained by formal condensation of the alcoholic hydroxy group of (2E,23R)-23-hydroxytetracos-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,23R)-hydroxytetracos-2-enoic acid. It is a conjugate acid of an ascr#37(1-).	N/A
137547	The molecule is a terminal acetylenic compound that is a 3-carbon, straight-chain, monounsaturated fatty acid having one acetylenic bond. It has a role as a xenobiotic metabolite. It is an acetylenic fatty acid, a monounsaturated fatty acid, a short-chain fatty acid, a terminal acetylenic compound and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a propynoate.	N/A
74603253	The molecule is a hydroxy monocarboxylic acid anion that is the conjugate base of ibuprofen, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an ibuprofen.	N/A
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 human xenobiotic metabolite and a mouse metabolite. It is a hydroxydocosahexaenoic acid and a secondary allylic alcohol. It is a conjugate acid of a (4Z,7Z,10Z,14E,16Z,19Z)-13-hydroxydocosahexaenoate.	N/A
151001	The molecule is an optically active form of tyrosine having L-configuration. It has a role as an EC 1.3.1.43 (arogenate dehydrogenase) inhibitor, a nutraceutical, a micronutrient and a fundamental metabolite. It is an erythrose 4-phosphate/phosphoenolpyruvate family amino acid, a proteinogenic amino acid, a tyrosine and a L-alpha-amino acid. It derives from a L-tyrosinal. It is a conjugate base of a L-tyrosinium. It is a conjugate acid of a L-tyrosinate(1-). It is an enantiomer of a D-tyrosine. It is a tautomer of a L-tyrosine zwitterion.	N/A
22806751	The molecule is an amino trisaccharide that is 2-acetamido-2-deoxy-D-glucopyranose in which the hydroxy groups at positions 3 and 4 have been converted into the corresponding beta-D-galactopyranosyl and 4,6-dideoxy-alpha-L-xylo-pyranosyl derivatives, respectively. It is an amino trisaccharide and a member of acetamides.	N/A
16061345	The molecule is a brassinosteroid that is 6-deoxocathasterone in which the hydroxy group at position 3 has 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.	N/A
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 peptide antibiotic and a heterodetic cyclic peptide. It is a conjugate base of a viomycin(3+).	N/A
70679009	The molecule is a six-membered glucosamine oligosaccharide consisting of two 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 hexasaccharide.	N/A
446816	The molecule is a member of the class of phenylureas that is urea in which one of the nitrogens is substituted by a 4-chlorophenyl group, while the other is substituted by a p-chlorophenyl group. It has a role as a herbicide, an environmental contaminant and a xenobiotic. It is a member of phenylureas and a member of monochlorobenzenes.	N/A
91972203	The molecule is a branched amino decasaccharide 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 an alpha-D-mannose residue. It has a role as an epitope. It is an amino decasaccharide and a glucosamine oligosaccharide.	N/A
54445	The molecule is a anhydrohexose that is the 1,6-anhydro-derivative of beta-D-glucopyranose. It has a role as a human metabolite and a biomarker.	N/A
70680257	The molecule is a member of the class of cleistanthins that is cleistanthin C in which the hydroxy group at position 4 of the 2,3-di-O-methyl-beta-D-xylopyranosyl moiety has been converted to the corresponding 2,3,5-tri-O-methyl-D-xylofuranoside. It is a member of cleistanthins and a trisaccharide derivative. It derives from a cleistanthin C.	N/A
62852	The molecule is a beta-D-glucoside resulting from the formal condensation of beta-D-glucoyranose with the alcoholic hydroxy group of 18-hydroxyocctadec-9-enoic acid. It derives from a 18-hydroxyoleic acid. It is a conjugate acid of a (9S,10R)-18-hydroxyoctadec-9-enoate 18-O-beta-D-glucoside.	N/A
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 tripeptide of glycine and a tripeptide of N(4)-acetyl-N(4)-hydroxy-L-ornithine. It has a role as an Escherichia coli metabolite.	N/A
9543176	The molecule is tricarboxylate anion of 3-(2-carboxyethenyl)-cis,cis-muconic acid; major species at pH 7.3. It is a conjugate base of a 3-(2-carboxyethenyl)-cis,cis-muconic acid.	N/A
29507	The molecule is a fatty alcohol that is dodecane in which a hydrogen from one of the methyl groups is replaced by a hydroxy group. It is registered for use in apple and pear orchards as a Lepidopteran pheromone/sex attractant, used to disrupt the mating behaviour of certain moths whose larvae destroy crops. It has a role as a cosmetic, a pheromone, an insect attractant, a pesticide and a plant metabolite. It is a primary alcohol, a fatty alcohol and a member of dodecanols. It derives from a hydride of a dodecane.	N/A
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 a fatty amide, an alpha-D-galactoside and a monosaccharide derivative. It derives from a hexacosanoic acid.	N/A
5281006	The molecule is a cephalosporin antibiotic containing at the 7beta-position of the cephem skeleton an (R)-amino(phenyl)acetamido group. It has a role as an antimicrobial agent. It is a cephalosporin and a beta-lactam antibiotic allergen.	N/A
66826	The molecule is the aromatic diazonium ion corresponding to (p-aminophenyl)arsonic acid (arsanilic acid). It is an aromatic diazonium ion and an organoarsenic compound.	N/A
73670	The molecule is a member of the class of triazoloquinazolines that is [1,2,4]triazolo[1,5-c]quinazoline substited at positions 2, 5 and 9 by furan-2-yl, amino and chloro groups respectively. A potent antagonist at adenosine A1 and adenosine A2A receptors. It has a role as an adenosine A1 receptor antagonist, an adenosine A2A receptor antagonist, a central nervous system stimulant and an antineoplastic agent. It is a triazoloquinazoline, an organochlorine compound, a member of furans, a biaryl, an aromatic amine and a primary amino compound.	N/A
11561674	The molecule is a methanesulfonate (mesylate) salt prepared from equimolar amounts of osimertinib and methanesulfonic acid. Used for treatment of EGFR T790M mutation positive non-small cell lung cancer. It has a role as an antineoplastic agent and an epidermal growth factor receptor antagonist. It contains an osimertinib(1+).	N/A
132274411	The molecule is a 1-acyl-2-octadecanoyl-sn-glycero-3-phosphate in which the 1-acyl group is specified as octadecanoyl (stearoyl). It is a conjugate acid of a 1-octadecanoyl-2-octadecanoyl-sn-glycero-3-phosphate(2-).	N/A
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, an organic heterotricyclic compound, a pseudoguaianolide and a secondary alcohol.	N/A
24778945	The molecule is a phosphatidylcholine 36:1 in which the phosphatidyl acyl groups at positions 1 and 2 are specified as oleoyl and icosanoyl (arachidoyl) respectively. It derives from an oleic acid and an icosanoic acid.	N/A
69351	The molecule is an octanoate ester obtained by the formal condensation of the carboxy group of octanoic acid with the hydroxy group of butanol. It has a role as a metabolite. It derives from a butan-1-ol.	N/A
53476539	The molecule is a 29-amino acid peptide hormone consisting of His, Ser, Gln, Gly, Thr, Phe, Thr, Ser, Asp, Tyr, Ser, Lys, Tyr, Leu, Asp, Ser, Arg, Arg, Ala, Gln, Asp, Phe, Val, Gln, Trp, Leu, Met, Asn and Thr residues joined in sequence.	N/A
42607475	The molecule is a 1-acyl-sn-glycerophosphoserine in which the 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-).	N/A
10103306	The molecule is an alpha-amino acid that consists of butyric acid bearing an amino substituent at position 2 and a carbamoyl 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 base of a glutaminium. It is a conjugate acid of a glutaminate.	N/A
43815	The molecule is the (S)-enantiomer of paroxetine. It is an enantiomer of a (R)-poroxetine. It derives from a hydride of a (S)-poroxetine.	N/A
145712527	The molecule is a cyclic dipeptide that is brevianamide F (cyclo-L-Trp-L-Pro) substituted at position 2 on the indole ring by a 1,1-dimethylallyl group. It is a dipeptide, a member of indoles, a pyrrolopyrazine and an indole alkaloid. It derives from a brevianamide F.	N/A
53852982	The molecule is a glucotriose that is D-glucopyranose in which the hydroxy groups at positions 3 and 4 have each been converted to the corresponding alpha-D-glucopyranosyl derivative. It derives from a maltose and a nigerose.	N/A
25200557	The molecule is a peptide anion that is the conjugate base of gamma-Glu-Thr, 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-Thr.	N/A
86289483	The molecule is an L-alpha-amino acid zwitterion that is L-m-tyrosine in which a proton has been transferred from the carboxy group to the amino group. It is a tautomer of a L-m-tyrosine.	N/A
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-).	N/A
53478105	The molecule is a 1,2-diacyl-sn-glycerol where alpha-linolenoyl and oleoyl form the 1- and 2-acyl groups respectively. It is a 1-alpha-linolenoyl-2-oleoylglycerol and a 1,2-diacyl-sn-glycerol. It is an enantiomer of a 2-oleoyl-3-alpha-linolenoyl-sn-glycerol.	N/A
128505	The molecule is a glycsyl glycoside derivative that is 2-amino-2-deoxy-beta-D-glucopyranose in which the anomeric hydroxy group has been converted into the corresponding beta-D-glucopyranosyl derivative. It is an aminoglycoside, a glycosyl glycoside derivative, a primary amino compound and a glycosylgalactose.	N/A
5280406	The molecule is a beta-D-glucoside in which the anomeric position is substituted by a 4-hydroxyphenoxy residue and the positions 2 and 6 are substituted by [(2E)-3-(2-hydroxy-5-methoxyphenyl)prop-2-enoyl]oxy residues. Isolated from Grevillea, it exhibits antimalarial activity. It has a role as a metabolite and an antimalarial. It is a beta-D-glucoside, an enoate ester, a monosaccharide derivative, a polyphenol and an aromatic ether.	N/A
5460889	The molecule is the D-enantiomer of methioninate. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a plant metabolite. It is a conjugate base of a D-methionine. It is an enantiomer of a L-methioninate.	N/A
70678903	The molecule is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of N-acetyl-alpha-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)-N,N'-diacetyl-alpha-D-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphate.	N/A
56927880	The molecule is an organoammonium salt resulting from the mixing of equimolar amounts of trifluoroacetic acid and ethylamine. It contains an ethylaminium and a trifluoroacetate.	N/A
93362	The molecule is a phenyl sulfate that is the 3-hydroxy derivative of paracetamol sulfate. It has a role as a drug metabolite. It is a member of acetamides, an aryl sulfate and a member of phenyl sulfates. It derives from a paracetamol sulfate. It is a conjugate acid of a N-methylphenyl sulfate(1-).	N/A
121232727	The molecule is a phenolate anion that is the conjugate base of 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 6-methylpretetramide.	N/A
6366484	The molecule is an alkyl sulfate that is the mono(2-ethylhexyl) ester of sulfuric acid. It has a role as a surfactant and a carcinogenic agent. It derives from a 2-ethylhexan-1-ol. It is a conjugate acid of a 2-ethylhexyl sulfate(1-).	N/A
53363843	The molecule is an abietane diterpenoid with formula C20H26O2, originally isolated from Tripterygium wilfordii. It has a role as a plant metabolite. It is an abietane diterpenoid, a carbotricyclic compound, an alpha,beta-unsaturated monocarboxylic acid and a tricyclic diterpenoid.	N/A
53477674	The molecule is a 1D-myo-inositol bis(diphosphate) trisphosphate having the three phospho groups located at positions 1, 4 and 6 and the two diphospho groups at positions 3 and 5. It derives from a myo-inositol.	N/A
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 (3-methyl-1H-imidazol-4-yl)nitrilo groups, respectively. It is a member of quinazolines, a secondary amino compound, an aromatic amine, a member of imidazolines, a member of benzylamines and a substituted aniline.	N/A
86289422	The molecule is an organic cation obtained by deprotonation of the 5 and 7 positions 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.	N/A
25093353	The molecule is a sulfonamide consisting of 4-phenoxybenzamido and 2-(trifluoromethoxy)benzylamines joined by a sulfonamide bond. It has a role as an antimitotic, a herbicide and an agrochemical. It is a sulfonamide, a member of benzamides and an aromatic ether.	N/A
179394	The molecule is a phosphonic acid consisting of L-aspartic acid having a phospho group attached to the phosphorus. It has a role as a plant metabolite and a mouse metabolite. It is a member of phosphonic acids and a L-aspartic acid derivative. It derives from a phosphonic acid. It is a conjugate acid of a N-phosphonato-L-aspartic acid(2-). It is an enantiomer of a N-phospho-D-aspartic acid.	N/A
17756117	The molecule is a member of the class of pyrroloquinolines that is 1,2,3,3a-tetrahydro-H-pyrrolo[2,3-b]quinolin-4-one substituted by a methyl group at position 3a, a hydroxy group at position 7 and a methyl group at position 6. It acts as an inhibitor of ATPase activity of non-muscle myosin II. It has a role as an inhibitor. It is a pyrroloquinoline, a cyclic ketone, a tertiary alcohol and a tertiary alpha-hydroxy ketone.	N/A
71728420	The molecule is a 2,3-diacyl-sn-glycerol where oleoyl and linoleoyl are the 2- and 3-acyl groups respectively. It is a 2,3-diacyl-sn-glycerol and a 1-oleoyl-2-acyl-sn-glycerol. It is an enantiomer of a 1-oleoyl-2-linoleoyl-sn-glycerol.	N/A
81466	The molecule is an enoate ester obtained by the formal condensation of the carboxy group of methacrylic acid with the hydroxy group of ethanol. It has a role as a metabolite. It is an enoate ester and an ether. It derives from a methacrylic acid.	N/A
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.	N/A
6436081	The molecule is a long-chain fatty alcohol that is octadecanol containing two double bonds located at positions 9 and 12 (the 9Z,12Z,15Z-geoisomer). It is a long-chain primary fatty alcohol and a fatty alcohol 18:2.	N/A
152990	The molecule is a ribonic acid having L-configuration. It has a role as a bacterial metabolite. It is an enantiomer of a D-ribonic acid.	N/A
5281718	The molecule is a stilbenoid that is piceatannol substituted at position 3 by a beta-D-glucosyl residue. It has a role as a metabolite, an antioxidant and an antineoplastic agent. It is a polyphenol, a stilbenoid, a beta-D-glucoside and a monosaccharide derivative. It derives from a piceatannol.	N/A
11999968	The molecule is a gallate ester obtained by the formal condensation of gallic acid with the hydroxy group at position 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.	N/A
439507	The molecule is a glucopyranose having D-configuration. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a D-glucose and a glucopyranose.	N/A
90659882	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 (3E)-octenoic acid. It is a medium-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of a (3E)-octenoyl-CoA(4-).	N/A
312145	The molecule is a limonoid found in Azadirachta indica. It has a role as a plant metabolite. It is a delta-lactone, a cyclic terpene ketone, an enone, a member of furans, a limonoid, a tetracyclic triterpenoid, an acetate ester and a tertiary alcohol.	N/A
25202134	The molecule is dianionic form of selenophosphoric acid. It is a phosphorus oxoanion and a divalent inorganic anion. It is a conjugate base of a selenophosphoric acid.	N/A
15375588	The molecule is the beta-anomer of dTDP-L-rhamnose. It has a role as an Escherichia coli metabolite. It derives from a dTDP-L-mannose. It is a conjugate acid of a dTDP-6-deoxy-beta-L-mannose(2-).	N/A
16736529	The molecule is an imidazoline that is 2-amino 4,5-dihydro-1H-imidazoline in which the exocyclic amino hydrogens are replaced by 5-chloro-2-methyl-2,4-dihydro-1H-imidazol-1-yl and 4-methyl-5-oxo-1,2,3,4-tetrahydropyrimidin-4-yl groups. A mutagenic compound found in cooked beef. It has a role as a mutagen and a marine metabolite. It is an imidazoline, a member of monochlorobenzenes, a member of imidazolines and a primary amino compound.	N/A
45052211	The molecule is a disaccharide consisting of alpha-D-glucopyranose and D-arabinopyranose residues joined in sequence by a (1->3) glycosidic bond. It derives from an alpha-D-glucose and a D-arabinopyranose.	N/A
6437379	The molecule is an enoate ester that is the methyl ester of (2E,3Z,5E)-6-(4-methoxyphenyl)-2-(methoxymethylene)-3-methylhexa-3,5-dienoic acid. It has a role as a fungal metabolite, a mitochondrial cytochrome-bc1 complex inhibitor and an antifungal agent. It is an enoate ester, an enol ether, a monomethoxybenzene, a member of phenols and a methoxyacrylate strobilurin antifungal agent.	N/A
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.	N/A
51351807	The molecule is a dithioglycerolipid in which the thioglycerol core has sn stereochemistry with the thiol group at position 2 and the hydroxy group at position 3 is unsubstituted. It is a dithioglycerolipid and a thioester.	N/A
36324	The molecule is a member of the class of azobenzenes that is azobenzene in which one of the phenyl groups is substituted at position 3 by a methyl group, while the other 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.	N/A
95433	The molecule is a branched-chain fatty acid that is 3-methylpentanoic acid carrying a hydroxy substitutent at position 2. It is a branched-chain fatty acid, a short-chain fatty acid and a 2-hydroxy fatty acid. It is a conjugate acid of a 2-hydroxy-3-methylpentanoate.	N/A
118797961	The molecule is an N-acylethanolamine resulting from the formal condensation of the carboxy group of trans-2-hexacosenoic acid with the amino group of (2S,3S,4R)-3-amino-2,3,4,6-tetrahydroxy-5-(hydroxymethyl)pent-2-enoic acid. It is a N-acylethanolamine, a monocarboxylic acid amide, a secondary alcohol and a homoallylic alcohol. It derives from a trans-2-hexacosenoic acid.	N/A
1794427	The molecule is a cinnamate ester obtained by formal condensation of the carboxy group of trans-caffeic acid with the 5-hydroxy group of quinic acid. It has a role as a plant metabolite. It is a cyclitol carboxylic acid and a cinnamate ester. It derives from a (-)-quinic acid and a trans-caffeic acid. It is a conjugate acid of a trans-5-O-caffeoyl-D-quinate.	N/A
70678649	The molecule is an amino disaccharide that consists of N-acetyl-beta-D-glucosamine having a 3-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.	N/A
122198276	The molecule is a member of the class of 2,5-diketopiperazines resulting from the formal condensation of the carboxy group of (2E)-5-hydroxy-3-methylpent-2-enoic acid with the phosphste group of N(2)-[(2Z)-5-hydroxy-3-methylpent-2-enoyl]-L-ornithine. It is a potent inhibitor of the MDM2-p53 kinase. It has a role as an apoptosis inducer. It is a hydroxamic acid, a carboxylic ester, a primary alcohol, a member of acetamides, a member of 2,5-diketopiperazines and a homoallylic alcohol. It is a conjugate base of a desferricoprogen(2+).	N/A
14475218	The molecule is an aromatic amide that is acetamide substituted by a 1H-pyrrol-2-yl group at position 2 and a 3-(isopropylamino)-2-hydroxypropyl group at the nitrogen atom. It is a member of pyrroles, a monocarboxylic acid amide, an aromatic amide and a secondary carboxamide.	N/A
135418940	The molecule is a member of the class of benzimidazoles that is 1,3-dihydro-2H-benzimidazol-2-one in which the hydrogens at positions 1 and 5 are replaced are replaced by p-fluorophenyl and trifluoromethyl groups, respectively. It is an opener/activator of the large-conductance calcium-activated potassium channel (Bkca). It has a role as a potassium channel opener. It is a member of benzimidazoles, a member of monofluorobenzenes and a member of monofluorobenzenes.	N/A
7955	The molecule is an aminoimidazole that is 1H-imidazole which is substituted by amino groups at positions 1 and 5, and by a hydroxy group at position 4. It is an aminoimidazole, a member of 2-aminopurines and a primary amino compound.	N/A
6438678	The molecule is a dipeptide obtained by formal condensation of the carboxy group of (2E)-methoxycinnamic acid with the amino group of methyl L-serine. It is a dicarboxylic acid monoester and a methyl ester. It derives from a trans-cinnamic acid.	N/A
11428	The molecule is a secondary alcohol that is pentane substituted at position 3 by a hydroxy group. It has a role as a polar solvent and a metabolite. It is a secondary alcohol and a pentanol. It derives from a hydride of a pentane.	N/A
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 n-3 PUFA and a product of alpha-linolenoic acid metabolism. 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-).	N/A
3084375	The molecule is a long-chain fatty aldehyde resulting from the formal oxidation of the hydroxy group of dotriacontan-1-ol. 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 dotriacontane.	N/A
91848953	The molecule is an aminotetrasaccharide consisting of 2-acetamido-3-O-[(R)-lactoyl]-beta-D-glucopyranosyl, 2-acetamido-beta-D-glucopyranosyl, 2-acetamido-3-O-[(R)-lactoyl]-beta-D-glucopyranosyl, and 2-acetamido-beta-D-glucopyranosyl residues joined together in sequence by (1->4) glycosidic linkages. NB The SNFG depiction of this compound by GlyTouCan depicts N-acetylmuramic acid groups instead of the 2-acetamido-3-O-[(R)-lactoyl]-beta-D-glucopyranosyl groups shown in both the SID (submitted by GlyTouCan) and CID entries in PubChem. It is not clear which compound is intended. It is an amino tetra	N/A
9796904	The molecule is an organic heterotetracyclic compound that is 1,3,4,9,10,10a-hexahydro-2H-10,4a-(epiminoethano)phenanthrene which is substituted by a methyl group at position 6 and by oxo groups at positions 10a and 11. It is an aromatic ketone, a cyclic ketone, an organic heterotetracyclic compound and a tertiary amino compound.	N/A
193732	The molecule is a glycinyl ester obtained by formal condensation of the carboxy group of glycinne with the 3'-hydroxy group of AMP. It has a role as a bacterial metabolite and a Mycoplasma genitalium metabolite. It is an adenosine 5'-phosphate, a glycinyl ester and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate.	N/A
91848827	The molecule is an amino tetrasaccharide comprised of a 3-O-sulfo-beta-D-galactopyranosyl, 2-acetamido-beta-D-glucopyranosyl, and alpha-D-mannopyranose residues coupled in sequence by (1->4) and (1->2) glycosidic bonds. It is an oligosaccharide sulfate, an amino tetrasaccharide and a member of acetamides.	N/A
85692	The molecule is a 2-hydroxy fatty acid that is the 2-hydroxy derivative of octacosanoic acid. It is a 2-hydroxy fatty acid and an ultra-long-chain fatty acid. It derives from an octacosanoic acid. It is a conjugate acid of a 2-hydroxyoctacosanoate.	N/A
67206	The molecule is a 1,4-benzodiazepinone that is 1,3-dihydro-2H-1,4-benzodiazepin-2-one substituted by a hydroxy group at position 1 and a phenyl group at position 5. It has a role as a xenobiotic, an environmental contaminant and an anxiolytic drug. It is a 1,4-benzodiazepinone and a member of phenols.	N/A
254630	The molecule is a member of the class of chromenes that is 2H-1-benzopyran-7-ol acetate substituted by methyl groups at positions 2 and 2, a propyl group at position 4 and a 4-methoxyphenyl group at position 3 respectively. It is a member of chromenes, a monomethoxybenzene and an acetate ester.	N/A
16759325	The molecule is a fatty amide obtained from (8Z,11Z,14Z)-icosatrienoic acid. It has a role as a human metabolite. It is a N-acylethanolamine, a fatty amide and a N-(polyunsaturated fatty acyl)ethanolamine. It derives from an all-cis-icosa-8,11,14-trienoic acid.	N/A
6950480	The molecule is a 2-methylbutanoate that has R configuration. The conjugate base of (R)-2-methylbutyric acid, it is the major species at pH 7.3. It is an enantiomer of a (S)-2-methylbutyrate.	N/A
17106	The molecule is a deoxyallose that is D-allose in which the hydroxy group at position 6 has been replaced by a hydrogen.	N/A
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 cinnamic acid. It derives from a coenzyme A. It is a conjugate acid of a cinnamoyl-CoA(4-).	N/A
10621	The molecule is a flavanone glycoside that is 3',4'-dihydroxyflavanone attached to a neohesperidose (alpha-L-rhamnopyranosyl-(1->6)-beta-D-glucopyranose) residue via a glycosidic linkage. It has been isolated from the fruits of Poncirus trifoliata and exhibits inhibitory activity against liopolysaccharide (LPS)-induced prostaglandin E2 and interleukin-6 (IL-6) production. It has a role as a plant metabolite. It is a monomethoxyflavanone, a flavanone glycoside, a disaccharide derivative, a neohesperidoside and a member of 4'-methoxyflavanones. It derives from a 3',4'-dihydroxyflavanone.	N/A
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-).	N/A
52922146	The molecule is a phosphatidylcholine 34:4 in which teh acyl groups specified at positions 1 and 2 are decanoyl and (5Z,8Z,11Z,14Z)-eicosatetraenoyl respectively. It is a phosphatidylcholine 34:4 and a decanoate ester. It derives from an arachidonic acid.	N/A
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 polyketide, a polyphenol, a delta-lactone, a cyclic ether, an aromatic ether, an arenecarbaldehyde and an organic heterotricyclic compound.	N/A
3587356	The molecule is a branched-chain saturated fatty acid anion that is the conjugate base of valproic acid. It has a role as an antimanic drug. It derives from a valerate. It is a conjugate base of a valproic acid.	N/A
68853159	The molecule is an organic sodium salt that is the monosodium salt of 2-amino-5-[(1-methoxy-2-methylindolizin-3-yl)carbonyl]benzoic acid. 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.	N/A
10006666	The molecule is a bile acid taurine conjugate derived from 7-oxolithocholic acid. It is a bile acid taurine conjugate, a monocarboxylic acid amide, a 3alpha-hydroxy steroid and a 7-oxo steroid. It derives from a 7-oxolithocholic acid. It is a conjugate acid of a 7-oxotaurolithocholate.	N/A
439282	The molecule is a non-proteinogenic L-alpha-amino acid that is L-glutamine in which the hydrogens attached to the carbon gamma to the carboxy group are replaced by a methylene group. It is a tautomer of a 4-methylene-L-glutamine zwitterion.	N/A
57339202	The molecule is an amino disaccharide that is 2-acetamido-2-deoxy-beta-D-galactopyranose in which the hydroxy group at position 3 has been converted to the corresponding beta-L-galactopyranoside. It is an amino disaccharide, a member of acetamides and a beta-L-galactoside. It derives from a N-acetyl-beta-D-glucosamine.	N/A
45380432	The molecule is a methyl ester resulting from the formal condensation of the carboxy group of p-octa-2,4,7-trienoic acid with methanol. Isolated from the fruits of Styrax agrestis, it exhibits inhibitory activity against acetylcholinesterase. It has a role as a plant metabolite and an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is a member of phenols, a methyl ester and an aromatic ether. It derives from a p-octa-2,4,7-trienoic acid.	N/A
23065692	The molecule is a hydrate resulting from the the formal combination of anhydrous aluminium sulfate with approximately 18 mol eq. of water. The commercial product usually contains 5-10% less water than theory. It is one of the commonest hydrates of aluminium sulfate. It is a hydrate and an aluminium sulfate. It contains an aluminium sulfate (anhydrous).	N/A
121596227	The molecule is a 5alpha-pregnane-3beta,20alpha-diol disulfate anion obtained by deprotonation of both sulfo groups of 5alpha-pregnane-3beta,20alpha-diol disulfate. It is a conjugate base of a 5alpha-pregnane-3beta,20alpha-diol disulfate.	N/A
70697875	The molecule is an epoxide that is the 8,8a-epoxy derivative of morellic 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 a cyclic ketone, a dioxo monocarboxylic acid, an organic heterohexacyclic compound, a member of phenols, a polycyclic cage, an epoxide and an alpha,beta-unsaturated monocarboxylic acid. It derives from a morellic acid.	N/A
56655569	The molecule is a tetracyclic diterpenoid that is 13-hydroxyingenol in which the hydroxy groups at positions 3, 13 and 20 are esterified by 2,3-dimethylbutyric acid, lauric acid and palmitic acid. Isolated from the roots of Euphorbia kansui, it exhibits anti-cancerous activity. It has a role as a metabolite and an antineoplastic agent. It is a cyclic terpene ketone, a tetracyclic diterpenoid, a fatty acid ester and a dodecanoate ester. It derives from an ingenol, a dodecanoic acid, a hexadecanoic acid and a 2,3-dimethylbutyric acid.	N/A
242486	The molecule is a methoxyflavanone that is flavanone substituted by methoxy groups at positions 5, 7 and 4' and a hydroxy group at position 6. It is a monohydroxyflavanone and a member of 4'-methoxyflavanones. It derives from a flavanone.	N/A
42626433	The molecule is a nucleotide-sugar having ADP as the nucleotide fragment and D-ribofuranos-5-yl as the sugar component. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from an ADP. It is a conjugate acid of an ADP-D-ribose(2-).	N/A
9543236	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-oxohexanoic acid. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from a hexanoyl-CoA and a 3-oxohexanoic acid. It is a conjugate acid of a 3-oxohexanoyl-CoA(4-).	N/A
138453915	The molecule is a member of the class of quinolines that acts as a receptor tyrosine kinase inhibitor and apoptosis inducer with potential for use in treatment of leukemia and colorectal cancer. It has a role as an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor, an apoptosis inducer and an antineoplastic agent. It is a member of quinolines, a member of thioureas, an aromatic ether and a member of benzamides.	N/A
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 9-phenylnonyl 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.	N/A
56659293	The molecule is a fatty acid ester that is egonol oleate in which the methoxy group at position 7 is replaced by a hydrogen. Isolated from the fruits of Styrax agrestis, it exhibits inhibitory activity against acetylcholinesterase. It has a role as a plant metabolite and an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is a member of 1-benzofurans, a member of benzodioxoles and a fatty acid ester. It derives from an egonol oleate. It derives from a hydride of a 1-benzofuran.	N/A
53462	The molecule is an imidazoquinoline that is 1,3-dihydro-2H-imidazo[4,5-c]quinolin-2-one which is substituted at positions 1, 3, and 8 by methyl, amino, and phenyl groups, respectively. A mutagenic compound found in cooked beef. It has a role as a mutagen, a carcinogenic agent, a genotoxin and a Maillard reaction product. It is an imidazoquinoline, a primary amino compound and a member of benzenes.	N/A
5280906	The molecule is a pyrrolizine alkaloid that is produced by a hybrid species of Jacobaea. It has a role as a Jacobaea metabolite. It is a macrocyclic lactone, an olefinic compound, a pyrrolizine alkaloid, a tertiary alcohol, a tertiary amine oxide and an organic heterotricyclic compound. It derives from a seneciphylline.	N/A
24832659	The molecule is a diterpene alkaloid with formula C32H45NO10, originally isolated from Aconitum jaluense. 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 tertiary amino compound and a triol. It derives from a hydride of an aconitane.	N/A
10409977	The molecule is a beta-D-glucoside in which a beta-D-glucopyranosyl residue is attached at position 4' of asphodelin A via a glycosidic linkage. It is isolated from the roots of Asphodelus microcarpus and exhibits antimicrobial activity against bacteria like Staphylococcus aureus, Escherichia coli and Pseudomonas aeruginosa and fungal microorganisms like Candida albicans and Botrytis cinerea. It has a role as a metabolite, an antibacterial agent and an antifungal agent. It is a beta-D-glucoside, a hydroxycoumarin and a polyphenol. It derives from an asphodelin A.	N/A
6991986	The molecule is an N-acetyl-D-amino 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 conjugate base of a N-acetyl-D-methionine. It is an enantiomer of a N-acetyl-L-methionine(1-).	N/A
134716637	The molecule is a monocarboxylic acid anion that is the conjugate base of (R)-asenapine, obtained by deprotonation of the carboxy group. It is a conjugate base of a (R)-asenapine. It is an enantiomer of a (S)-asenapine(1-).	N/A
10726905	The molecule is an isomer of selinene where the double bond in the octahydronaphthalene ring system is endocyclic (2R,4aR,8aR)-configuration.. It has a role as a plant metabolite. It is a selinene and a member of octahydronaphthalenes.	N/A
54677972	The molecule is a benzothiazine that is piroxicam in which the pyridin-2-yl group is replaced by a 5-methyl-1,2-oxazol-3-yl group. A non-steroidal anti-inflammatory drug and selective inhibitor of COX-2, it is used particularly for the management of rheumatoid arthritis. It has a role as a non-steroidal anti-inflammatory drug, an antirheumatic drug, a cyclooxygenase 2 inhibitor and an analgesic. It is a benzothiazine, a monocarboxylic acid amide and a member of 1,2-oxazoles.	N/A
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.	N/A
4679	The molecule is a member of the class of pyrimidopyrimidines that is pyrimido[2,3-d]pyrimidine which is substituted by a 2-fluoro-4-methoxyphenyl group at position 2 and by a (3-methyl-2-oxo-4,9-dihydropyrimidin-1(2H)-yl)oxy group at position 5. It is a phosphodiesterase inhibitor, selective for PDE3 and EC 3.1.4.* (phosphoric diester hydrolase) inhibitor. It has a role as an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor, an antineoplastic agent and a vasodilator agent. It is a pyrimidopyrimidine, an aromatic ether, a member of monofluorobenzenes, a carbamate ester and an organofluorine compound.	N/A
49866383	The molecule is a hydroxycalciol that is calcitriol which 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,23S stereoisomer). It is a superagonist of the vitamin D nuclear receptor in vitro, but is as calcemic in vivo as the natural ligand. It has a role as an agonist. It is a hydroxycalciol and a member of oxolanes. It derives from a calcitriol.	N/A
444972	The molecule is a butenedioic acid in which the double bond has cis- (Z)-configuration. It has a role as a plant metabolite, an algal metabolite and a mouse metabolite. It is a conjugate acid of a maleate(1-) and a maleate.	N/A
138756165	The molecule is a monounsaturated fatty acid anion resulting from the deprotonation of the carboxy group of (9Z)-17-hydroxyoctadec-9-enoic acid 17-O-sophoroside. The major species at pH 7.3 It is a conjugate base of a (9Z)-17-hydroxyoctadec-9-enoic acid 17-O-sophoroside.	N/A
11246488	The molecule is a hydrochloride obtained by combining the free base of azumolene with one molar equivalent of hydrochloric acid. Used for the treatment of symptomatic or progressive medullary thyroid cancer in patients with unresectable locally advanced or metastatic disease. It has a role as a tyrosine kinase inhibitor and an antineoplastic agent. It contains an azumolene(1+).	N/A
31200	The molecule is an organic phosphonate that is O,O-dimethyl hydrogen phosphonate in which the hydrogen atom of the hydroxy group is replaced by a 3-methyl-4-nitrophenyl group. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide, an agrochemical and an ectoparasiticide. It is an organic phosphonate, a C-nitro compound and an aromatic phosphonic ester.	N/A
6917929	The molecule is a limonoid based on a mexicanolide-type skeleton isolated from Trichilia connaroides. It has a role as a plant metabolite. It is a delta-lactone, a bridged compound, a member of furans, a limonoid, an organic heteropentacyclic compound, a methyl ester and a tertiary alpha-hydroxy ketone. It derives from a 2-methylbutyric acid.	N/A
53477670	The molecule is a hydroxylysine anion that is the conjugate base of lysiniumdihydroxymethylmalonic acid, arising from deprotonation of the carboxy group. It is a conjugate base of a lysiniumdihydroxymethylmalonic acid.	N/A
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, a radical scavenger and a xenobiotic 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.	N/A
86289136	The molecule is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of dTDP-beta-L-evernosamine; major species at pH 7.3. It is a conjugate base of a dTDP-beta-L-evernosamine.	N/A
6277	The molecule is a divalent inorganic anion obtained by removal of both protons from diethylenetrioacetic acid. It is a divalent inorganic anion and a divalent inorganic anion. It is a conjugate base of a diethylenetrioacetic acid.	N/A
132472357	The molecule is a docosanoid anion that is the conjugate base of resolvin T3, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy fatty acid anion and a docosanoid anion. It is a conjugate base of a resolvin T3.	N/A
9908783	The molecule is a member of the class of imidazoles that is 1H-imidazole which is substituted by a 2-methyl-2H-tetrazol-5-yl group at position 1 and by a 2-phenylquinolin-4-yl group at position 5. It is a member of quinolines, a member of tetrazoles, a tertiary amino compound and a primary amino compound.	N/A
3485262	The molecule is a dithiocarbamate salt that is the zinc salt of dimethyldithiocarbamic acid. It is a dithiocarbamate salt and a zinc molecular entity. It contains a dimethyldithiocarbamate and a zinc(2+). It derives from a dimethyldithiocarbamic acid.	N/A
135398643	The molecule is a purine ribonucleoside 5'-triphosphate having inosine as the nucleobase. It has a role as a fundamental metabolite. It is a purine ribonucleoside 5'-triphosphate and an inosine phosphate. It is a conjugate acid of an ITP(4-) and an ITP(3-).	N/A
65732	The molecule is an organic chloride salt having 6-amino-2-(4-phenyl-1,3-benzothiazol-2-yl)benzo[a]phenazin-7-ium as the couterion. It has a role as a histological dye. It contains a lissamine rhodamine anion.	N/A
68848	The molecule is an N-alkylpyrrolidine, that is N-methylpyrrolidine in which the pro-R hydrogen at position 2 is replaced by a 5-[2-(dimethylamino)ethyl]-1H-indol-3-ylmethyl group. It has a role as a serotonergic agonist, a vasoconstrictor agent and a non-steroidal anti-inflammatory drug. It is a member of indoles, a N-alkylpyrrolidine and a sulfonamide. It derives from a nicotinic acid.	N/A
21283465	The molecule is a monocarboxylic acid anion that is the conjugate base of metamizole, obtained by deprotonation of the carboxy group. It is a conjugate base of a metamizole.	N/A
53344596	The molecule is a lignan that is 1,2,3,4-tetrahydronaphthalene substituted by methyl groups at positions 6 and 7, a hydroxy group at position 2, a methoxy group at position 3 and a 4-hydroxy-3,5-dimethoxyphenyl group at position 8. 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 phenols and a dimethoxybenzene.	N/A
53477637	The molecule is a steroidal-CoA(4-) obtained by deprotonation of phosphate and diphosphate functions of ursodeoxycholoyl-CoA; major species at pH 7.3. It is a conjugate base of an ursodeoxycholoyl-CoA.	N/A
40490621	The molecule is a 17,18-EETeTr(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.	N/A
25229567	The molecule is an organic chloride salt having tetrazolium blue(1+) as the counterion. It has a role as a dye. It contains a tetrazolium blue(2+).	N/A
11268094	The molecule is a pyridopyrimidine that is 5-fluoro-1H-pyrido[2,3-d]pyrimidine-4,6-dione which is substituted at positions 1, 4, and 5 by cyclopropyl, p-fluorophenyl, and 2-aminopyrimidin-4-yl groups, respectively. It is a potent, selective inhibitor of c-Jun N-terminal kinases (JNK1) and -activated protein kinases. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor, an anti-inflammatory agent and an apoptosis inducer. It is a pyridopyrimidine, an aminopyrimidine, a secondary amino compound, a member of monofluorobenzenes and a member of cyclopropanes.	N/A
90657233	The molecule is a carotenoid ether that is spirilloxanthin carrying two hydroxy groups, both at position 2. It is a carotenoid ether, a carotenone and a ketone hydrate. It derives from a spirilloxanthin.	N/A
47965	The molecule is a semisynthetic first-generation cephalosporin antibiotic having methyl and beta-(2R)-2-amino-2-(4-hydroxyphenyl)acetamido groups at the 3- and 7- of the cephem skeleton, respectively. 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 is a cephalosporin, a semisynthetic derivative and a beta-lactam antibiotic allergen. It is a conjugate acid of a cephalexin(1-).	N/A
145944422	The molecule is a linear tetrasaccharide derivative consisting of an alpha-D-mannose residue, a 6-O-[(2-aminoethoxy)(hydroxy)phosphoryl-alpha-D-mannose residue, two further alpha-D-mannose residues and one beta-D-glucosamine residue, linked sequentially (1->2), (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.	N/A
1549438	The molecule is a peptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Ala-Gln. It is a tautomer of an Ala-Gln.	N/A
70697829	The molecule is a steroid saponin that is spirosolane-3,23,27-triol in which the hydroxy group at position 23 is acetylated and the hydroxy groups at positions 3 and 27 are glycosylated by lycotetraosyl and a beta-D-glucopyranosyl moieties respectively. Isolated from the fruits of Lycopersicon esculentum, it exhibits cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a saponin, a steroid alkaloid, an azaspiro compound, an oxaspiro compound and a steroid saponin.	N/A
169137	The molecule is an indoledione that is the 2,3-diketo derivative of indole. It has a role as an EC 1.4.3.4 (monoamine oxidase) inhibitor and a plant metabolite.	N/A
92097	The molecule is a pentacyclic triterpenoid that is oleanane substituted by a hydroxy group at the 3beta-position and with a double bond between positioins 18 and 19. It is a pentacyclic triterpenoid and a secondary alcohol. It derives from a hydride of an oleanane.	N/A
460602	The molecule is a 1-acyl-2-alkyl-sn-glycero-3-phosphocholine in which the acyl and alkyl groups at posiitons 1 and 2 are specified respectively as hexadecanoyl and methyl. It has a role as a mouse metabolite. It is a 1-acyl-2-alkyl-sn-glycero-3-phosphocholine and a hexadecanoic acid.	N/A
117	The molecule is an aminoimidazole that is 5-amino-1H-imidazole which is substituted at positions 1 and 4 by aminocarbonyl and hydroxy groups, respectively. It is an aminoimidazole, a monocarboxylic acid and a hydroxyimidazole.	N/A
10404741	The molecule is an organic heteropentacyclic compound that is 6H-furo[3,2-c]xanthen-6-one substituted by hydroxy groups at positions 7 and 10, 2-methoxypropan-2-yl group at position 2 and a 2-methylbut-3-en-2-yl group at position 8. Isolated from the woods of Garcinia subelliptica, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a cyclic ether, a polyphenol, a cyclic ketone and an organic heterotetracyclic compound.	N/A
11481776	The molecule is a guaiane sesquiterpenoid that is guaia-1(10),11-diene substituted by a alpha-hydroperoxy group at position 15. Isolated from Pogostemon cablin, it exhibits trypanocidal activity. It has a role as a metabolite and a trypanocidal drug.	N/A
11170991	The molecule is a 3-oxo monocarboxylic acid that is 2-ketobutanoic acid in which the hydrogen at position 3 has been replaced by a hydroxy group. It is a 3-oxo monocarboxylic acid, a ketoaldonic acid, a 4-hydroxy monocarboxylic acid and a secondary alpha-hydroxy ketone. It derives from a pantoic acid. It is a conjugate acid of a 2-dehydropantoate.	N/A
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 S 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 a fatty acid synthesis inhibitor and an EC 2.3.1.85 (fatty acid synthase) inhibitor. It is an enantiomer of a (R)-Fasnall.	N/A
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 has a role as a breast cancer resistance protein inhibitor. It is a dipeptide, a member of indoles, a pyrrolopyrazine, an aromatic ether and an indole alkaloid. It derives from a brevianamide F.	N/A
86311107	The molecule is a tetrahydroxyflavanone carrying the hydroxy groups at positions 2, 4', 5 and 7. It has a role as a plant metabolite. It is a tetrahydroxyflavanone and a member of 2-hydroxyflavanones.	N/A
91768	The molecule is an organochlorine insecticide, an organochlorine acaricide, an organofluorine insecticide, an organofluorine acaricide, a member of monochlorobenzenes, a nitrile, a member of (trifluoromethyl)benzenes and an aromatic ether. It has a role as a pyrethroid ester insecticide, a pyrethroid ester acaricide and an agrochemical. It derives from a valine.	N/A
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 D-alpha-amino acid and a leucine. 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.	N/A
45480539	The molecule is a polyether antibiotic produced by a strain of Streptomyces mutabilis NRRL 8088. It has a role as a bacterial metabolite and an ionophore. It is an organonitrogen heterocyclic antibiotic, a polyether antibiotic, a primary amino compound, a tertiary amino compound and an ether.	N/A
168356	The molecule is a NTA and a tricarboxylic acid monoamide. It has a role as a human metabolite. It is a conjugate acid of a nitrilotriacetate(1-).	N/A
119219	The molecule is a dihydroxyphenylacetic acid having the two hydroxy substituents located at the 3- and 4-positions. It is a metabolite of dopamine. It has a role as a human metabolite. It is a dihydroxyphenylacetic acid and a member of catechols. It derives from a phenylacetic acid. It is a conjugate acid of a (3,4-dihydroxyphenyl)acetate.	N/A
10313378	The molecule is d-ribose with the hydroxy group substituted for a methylthio group at position C-5. It has a role as a metabolite. It derives from a D-ribose.	N/A
5215	The molecule is a sulfonamide consisting of pyrimidine having a 4-aminobenzenesulfonamido group at the 2-position. It has a role as an antiinfective agent, a dermatologic drug, a xenobiotic, an environmental contaminant and a drug allergen. It is a member of pyrimidines, a sulfonamide, a substituted aniline and a sulfonamide antibiotic. It derives from a sulfanilamide.	N/A
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 3. 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.	N/A
9998041	The molecule is a monovalent inorganic anion that consists of molybdic acid where one of the two OH groups has been deprotonated. It is a molybdenum oxoanion and a monovalent inorganic anion. It is a conjugate base of a molybdic acid. It is a conjugate acid of a molybdate.	N/A
135514797	The molecule is a pyridine alkaloid that is 2-phenylpyridine 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 and a pyridine alkaloid.	N/A
102571769	The molecule is an icosanoid anion that is the conjugate base of 15-HPETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (5Z,8Z,11Z,13E)-15-HPETE.	N/A
74563	The molecule is a 2-oxo monocarboxylic acid that is the 2-keto derivative of butanoic acid. It is a 2-oxo monocarboxylic acid and a short-chain fatty acid. It derives from a butyric acid. It is a conjugate acid of a 2-oxobutanoate.	N/A
15047965	The molecule is a methyl-branched fatty acid that is triacontanoic acid (melissic acid) substituted by a methyl group at position 28. It is a branched-chain saturated fatty acid, a methyl-branched fatty acid and an ultra-long-chain fatty acid. It derives from a triacontanoic acid.	N/A
122391323	The molecule is a peptide anion that is the conjugate base of gamma-Glu-Cys, 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-Cys.	N/A
21597700	The molecule is an alkapentaene that is tricos-1-ene with 4 cis double bonds at positions 6,9,12 and 15. It has a role as an algal metabolite.	N/A
36573	The molecule is a pyrimidine having methyl and sulfooxy substituents at the 2- and 5-positions respectively. It has a role as an Escherichia coli metabolite. It is a member of pyrimidines and an aryl sulfate. It derives from a nicotinic acid. It is a conjugate acid of a pyrimidine-2-sulfate(1-).	N/A
132472336	The molecule is a docosanoid anion that is the conjugate base of (7S,17S)-bis(hydroperoxy)-(4Z,8E,10Z,13Z,15E,19Z)-docosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion and a long-chain fatty acid anion. It is a conjugate base of a (7S,17S)-bis(hydroperoxy)-(4Z,8E,10Z,13Z,15E,19Z)-docosahexaenoic acid.	N/A
151927	The molecule is a phosphonic acid having a 1-hydroxy-2-methylbutyl group attached to the phosphorus. It derives from a phosphonic acid. It is a conjugate acid of a 1-(1-hydroxy-2-methylbutyl)phosphonate(1-).	N/A
4643312	The molecule is a hydroxy monocarboxylic acid anion that is the conjugate base of 3-hydroxybutyric acid. It has a role as a human metabolite. It derives from a butyrate. It is a conjugate base of a 3-hydroxybutyric acid.	N/A
25240371	The molecule is a triacyl-sn-glycerol in which the acyl groups at positions 1, 2 and 3 are specified as (9Z)-heptadecenoyl, oleoyl and linoleoyl 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.	N/A
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-).	N/A
452110	The molecule is a phosphatidylcholine 34:0 in which the two acyl substituents at positions 1 and 2 are specified as palmitoyl and palmitoyl respectively. It is a phosphatidylcholine 34:0 and a 1-acyl-2-hexadecanoyl-sn-glycero-3-phosphocholine. It derives from a 1-hexadecanoyl-sn-glycero-3-phosphocholine betaine.	N/A
58177710	The molecule is a 1-acyl-sn-glycero-3-phosphoethanolamine zwitterion obtained by transfer of a proton from the amino to the phosphate group of 1-myristoyl-sn-glycero-3-phosphoethanolamine; major species at pH 7.3. It is a 1-acyl-sn-glycero-3-phosphoethanolamine zwitterion, a lysophosphatidylethanolamine zwitterion 14:0 and a tetradecanoate ester. It is a tautomer of a 1-myristoyl-sn-glycero-3-phosphoethanolamine.	N/A
195103	The molecule is an amino disaccharide composed of N-acetylneuraminic acid and N-acetyl-alpha-D-galactosamine residues linked (2->6). It has a role as an epitope. It is an amino disaccharide and a galactosamine oligosaccharide.	N/A
86291590	The molecule is a hydrate that is the monohydrate form of dasabuvir sodium; used 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 sodium.	N/A
5311051	The molecule is an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid, a 20-oxo steroid, a 3-oxo-Delta(1),Delta(4)-steroid, a chlorinated steroid and a tertiary alpha-hydroxy ketone. It has a role as an anti-inflammatory drug, a dermatologic drug, a vasoconstrictor agent and an anti-allergic agent. It derives from a Delta(1)-progesterone.	N/A
53359463	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 member of phenols, a primary alcohol, a dimethoxybenzene and a furofuran.	N/A
2266	The molecule is an alpha,omega-dicarboxylic acid that is the 1,6-dicarboxy derivative of hexane. It has a role as a human metabolite. It is a conjugate acid of a suberate(2-) and a suberate.	N/A
53481753	The molecule is a phosphatidylcholine O-40:3 in which the alkyl and acyl groups specified at positions 1 and 2 are eicosyl and (8Z,11Z,14Z)-eicosatrienoyl respectively. It is a phosphatidylcholine O-40:3 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from an all-cis-icosa-8,11,14-trienoic acid.	N/A
24820759	The molecule is a NADP. It has a role as a fundamental metabolite. It is a conjugate base of a NADP(+).	N/A
65070	The molecule is a pyrimidine 2'-deoxyribonucleoside 5'-triphosphate having uracil as the nucleobase. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a pyrimidine 2'-deoxyribonucleoside 5'-triphosphate and a deoxyuridine phosphate. It is a conjugate acid of a dUMP(3-).	N/A
9547164	The molecule is a 1,2-diacyl-sn-glycerol 3-phosphate in which the 1- and 2-acyl groups are palmitoyl and oleoyl respectively. It is a conjugate acid of a 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphate(2-).	N/A
91474	The molecule is a cholestanoid consisting of cholestane having a double bond at the 5,6-position as well as a 3beta-hydroxy group. It has a role as a human metabolite, a mouse metabolite, a Daphnia galeata metabolite and an algal metabolite. It is a 3beta-sterol, a cholestanoid, a C27-steroid and a 3beta-hydroxy-Delta(5)-steroid.	N/A
18954	The molecule is a citrate salt in which two of the three carboxy groups are deprotonated and associated with ammonium ions as counter-cations. It has a role as a buffer. It is an ammonium salt and a citrate salt.	N/A
71339995	The molecule is a omega-hydroxy fatty acid that is heptacosanoic acid substituted by a hydroxy group at position 27. It derives from a heptacosanoic acid.	N/A
78093979	The molecule is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (12R)-12-hydroxytridecanoic 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 (12R)-12-hydroxytridecanoic acid. It is a conjugate acid of an ascr#22(1-).	N/A
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, a long-chain fatty acid and a monounsaturated fatty acid.	N/A
122164864	The molecule is a 2-(omega-methylthio)alkylmaleic acid in which the 2-alkyl group is specified as 3-(methylthio)propyl. It is a conjugate acid of a 2-(2-methylthio)propylmaleate(2-).	N/A
91856437	The molecule is a disaccharide that is D-galactose in which the hydroxy group at position 2 has been converted into the corresponding alpha-D-mannopyranoside. It is a glycoside, an alpha-D-mannoside and a glycosylgalactose. It derives from a D-galactopyranose.	N/A
32014	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 bromo group. It is a 3',5'-cyclic purine nucleotide, an adenyl ribonucleotide, a bromoindole and a ribonucleotide. It derives from a 3',5'-cyclic AMP.	N/A
21114947	The molecule is an organophosphate oxoanion that is the dianion of D-xylulose 5-phosphate arising from deprotonation of the 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 D-xylulose 5-phosphate.	N/A
9338	The molecule is a dihydroxybenzoic acid that is benzoic acid substituted by hydroxy groups at positions 2 and 3. It occurs naturally in Phyllanthus acidus and in the aquatic fern Salvinia molesta. It has a role as a human xenobiotic metabolite and a plant metabolite. It derives from a benzoic acid. It is a conjugate acid of a 2,3-dihydroxybenzoate.	N/A
7310978	The molecule is a muconate that is the dianion obtained by the deprotonation of both the carboxy groups of cis,trans-muconic acid. It has a role as a human xenobiotic metabolite. It is a muconate and a dicarboxylic acid dianion. It is a conjugate base of a cis,trans-muconic acid.	N/A
10198228	The molecule is a member of the class of pyrrolidin-2-ones that is pyrrolidin-2-one in which the 3-pro-S-hydrogen is substituted by a 2-hydroxyethyl group. It is a metabolite of the drug esmolol. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a member of pyrrolidin-2-ones and a secondary alcohol.	N/A
70697892	The molecule is a triterpenoid saponin that consists of protobassic acid as the aglycone moiety. Isolated from the barks of Madhuca indica, it exhibits radical scavenging activity. It has a role as a radical scavenger and a plant metabolite. It is a carboxylic ester, a pentacyclic triterpenoid and a triterpenoid saponin. It derives from a protobassic acid.	N/A
86290020	The molecule is a galactoglycerolipid that consists of 1,2-diacyl-sn-glycerol having two (7Z,10Z)-hexadecadienoyl as the acyl groups and a beta-D-galactopyranosyl residue attached at position 3. It has been found in Daphnia pulex and exhibits cytotoxic activity. It has a role as a Daphnia pulex metabolite and an antineoplastic agent. It is a monosaccharide derivative and a beta-D-galactopyranosyl diglyceride.	N/A
56951724	The molecule is an organophosphate oxoanion that is the trianion of beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol arising from deprotonation of both free diphosphate OH groups and the carboxy group of the glucuronic acid residue; major species at pH 7.3. It is a conjugate base of a beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol.	N/A
9909190	The molecule is a member of the class of dihydronaphthalenes that is 1,2-dihydronaphthalene which is substituted at positions 1, 1, 4, and 6 by methyl, methyl, phenyl, and 2-(p-carboxyphenyl)vinyl groups, respectively (the E isomer). It is a potent retinoic acid receptor gamma (RARbeta) agonist that acts as an antagonist against RARalpha and RARgamma. It has a role as a retinoic acid receptor beta agonist, a retinoic acid receptor gamma antagonist, a retinoic acid receptor alpha antagonist and a teratogenic agent. It is a member of dihydronaphthalenes, a member of benzoic acids and a stilbenoid.	N/A
10343437	The molecule is a scalarane sesterterpenoid lactone, a metabolite of marine sponges of the family Thorectidae (order dictyoceratida). It has a role as a metabolite.	N/A
91972197	The molecule is a lipid A oxoanion obtained via deprotonation of the carboxy and phosphate OH groups of galactosyl-(glucosyl)2-(heptosyl)3-(KDO)2-lipid A-bisphosphate. It is a conjugate base of a galactosyl-(glucosyl)2-(heptosyl)3-(KDO)2-lipid A-bisphosphate.	N/A
70679030	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.	N/A
5462148	The molecule is an acyl monophosphate where the acyl groups is specified as (2E)-3-hydroxy-4-methyl-5-oxohex-2-enoyl. It is a 6-oxo monocarboxylic acid and a thioester. It derives from a trans-4-methyl-5-oxohex-2-enoic acid. It is a conjugate acid of a (2E)-3-hydroxy-4-methyl-5-oxohex-2-enoyl phosphate(2-).	N/A
10648	The molecule is a hydrochloride salt resulting from the reaction of equimolar amounts of tetryzoline and hydrogen chloride. It has a role as a central nervous system stimulant. It contains a tetryzoline(1+).	N/A
101597	The molecule is the hydrochloride salt of biperiden. A muscarinic antagonist affecting both the central and peripheral nervous systems, it is used in the treatment of all forms of Parkinson's disease. It has a role as a muscarinic antagonist, a parasympatholytic and an antiparkinson drug. It is a hydrochloride, a member of piperidines and a tertiary alcohol. It contains a biperiden.	N/A
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-).	N/A
3168	The molecule is a member of the class of benzimidazoles that is 1,3-dihydro-2H-benzimidazol-2-one in which one of the nitrogens is substituted by a piperidin-4-yl group, which in turn is substituted on the nitrogen by a 4,4-bis(p-fluorophenyl)butyl group. It has a role as a H1-receptor antagonist, a serotonergic antagonist, a first generation antipsychotic, an antidyskinesia agent and a dopaminergic antagonist. It is a member of benzimidazoles, an organofluorine compound and a heteroarylpiperidine.	N/A
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 myristoyl. A synthetic acyl homologue of the beta-glycolipid antigens (beta-GGLs) of Mycoplasma pneumoniae.	N/A
160883	The molecule is a carboxylic ester resulting from the formal condensation of the carboxy group of (2S,3S,4R)-3-hydroxy-2-phenylpropanoic acid with the hydroxy group of (3-endo)-8-(4-butoxybenzyl)-3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octane. Its bromide salt is used as an antispasmodic drug. It has a role as a muscarinic antagonist and an antispasmodic drug. It is an alkaloid, a carboxylic ester, a quaternary ammonium ion and a bridged compound.	N/A
73981	The molecule is a magnesium salt comprising of two chlorine atoms bound to a magnesium atom. It is a magnesium salt, an inorganic chloride and a magnesium halide.	N/A
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.	N/A
46173730	The molecule is a polyprenyl glucosyl phosphate in which a glucosyl residue is linked to a undecaprenyl group via a diphospho group. It is a conjugate acid of an alpha-D-glucosyl ditrans,polycis-undecaprenyl diphosphate(2-).	N/A
51402819	The molecule is a quercetin O-glycoside that is quercetin substituted by a alpha-L-rhamnosyl moiety at position 3 via a glycosidic linkage. It has a role as an antioxidant, an antileishmanial agent, an EC 1.1.1.184 [carbonyl reductase (NADPH)] inhibitor, an EC 1.1.1.21 (aldehyde reductase) inhibitor, an EC 1.14.18.1 (tyrosinase) inhibitor and a plant metabolite. It is a monosaccharide derivative, a tetrahydroxyflavone, an alpha-L-rhamnoside and a quercetin O-glycoside. It is a conjugate acid of a quercitrin-7-olate.	N/A
76965883	The molecule is a sulfonamide in which the nitrogen of 4-fluoro-N-methylbenzoyl-L-proline is substituted with a 4-amino-5-methyl-1,3-dioxo-2,3-dihydro-1H-pyrrolo[2,3-d]pyrimidin-4-yl group. It is a sulfonamide, a member of pyrrolopyrimidines, a sulfone, a member of pyrazoles, a sulfone and a member of monofluorobenzenes.	N/A
21594148	The molecule is a pentacyclic triterpenoid that is the C-4 epimer of hederagenin. It has been isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is a dihydroxy monocarboxylic acid, a pentacyclic triterpenoid and a sapogenin. It derives from an oleanolic acid. It derives from a hydride of an oleanane.	N/A
5281645	The molecule is a C-glycosyl compound that is beta-D-glucopyranose in which the anomeric hydroxy group is replaced by a 4,5-dihydroxy-2-(hydroxymethyl)-10-oxo-9,10-dihydroanthracen-9-yl moiety (the 9S diastereoisomer). It has a role as a metabolite and a laxative. It is a C-glycosyl compound, a member of anthracenes, a cyclic ketone and a member of phenols.	N/A
16617	The molecule is a hexanoate ester obtained by the formal condensation of hexanoic acid (caproic acid) with isobutanol. It has a role as a metabolite. It derives from an isobutanol.	N/A
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-).	N/A
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-).	N/A
1730593	The molecule is a member of the class of thiazolidinone that is rhodanine in which the two methylene hydrogens have been replaced by a 2,5-dimethoxy-3-oxo-2-thiazol-4-yl group. A TRPA1 ligand that can be reversibly photoactivated. It has a role as a TRPA1 channel agonist. It is a member of thiazolidines, a member of oxindoles, a member of thiazoles and a tertiary amino compound. It derives from a rhodanine.	N/A
91856787	The molecule is a trisaccharide consisting of two beta-D-galactopyranose residues and a beta-D-galactopyranose residue joined in sequence by two (1->6) glycosidic bonds. It derives from a beta-D-Glcp-(1->6)-beta-D-Glcp and a beta-D-galactose.	N/A
62999	The molecule is the dihydrochloride salt of ciprofloxacin. It has a role as an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor, an antibacterial drug, a topoisomerase IV inhibitor and an antiinfective agent. It contains a ciprofloxacin hydrochloride (anhydrous).	N/A
93486	The molecule is an organothiophosphate insecticide, an organic phosphonate, a phosphonic ester, a member of salicylates and an isopropyl ester. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an agrochemical and an avicide. It derives from an isopropyl salicylate.	N/A
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.	N/A
70697754	The molecule is a pentacyclic triterpenoid that is urs-12-en-28-oic acid substituted by hydroxy groups at positions 2, 3 and 19 respectively (the 2alpha,3alpha-stereoisomer). It has been isolated from the leaves of Rosa laevigata. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a hydroxy monocarboxylic acid and a triol. It derives from a hydride of an ursane.	N/A
11953795	The molecule is a dicarboxylic acid monoamide obtained by the formal condensation of the thiol group of glutaric acid with the amino group of 2-aminobutyric acid. It is a dicarboxylic acid monoamide and a glutathione derivative. It derives from a glutaric acid.	N/A
146672896	The molecule is a glycopeptide anion obtained from N-acetyl-D-glucosaminyl-(1->4)-N-acetylmuramoyl-L-alanyl-D-glutamyl-6-carboxy-L-lysine. Major structure at pH 7.3 It is a conjugate base of a N-acetyl-D-glucosaminyl-(1->4)-N-acetylmuramoyl-L-alanyl-D-glutamyl-6-carboxy-L-lysine.	N/A
56926207	The molecule is a steroid saponin that is the monosaccharide derivative of the 19-norwithanolide. It has been isolated from the aerial parts of Physalis longifolia. It has a role as a metabolite and a plant metabolite. It is a beta-D-glucoside, a delta-lactone, a 6alpha-hydroxy steroid, a 3beta-hydroxy steroid, a monosaccharide derivative and a steroid saponin.	N/A
65977	The molecule is an N-acetyl-L-amino acid that is L-ornithine in which one of the hydrogens attached to the nitrogen is replaced by an acetyl group. It has a role as a human metabolite. It is a L-ornithine derivative and a N-acetyl-L-amino acid. It is a conjugate acid of a N-acetyl-L-ornithinate.	N/A
552086	The molecule is a haloalkane that is propane-1,2-diol in which the hydrogens attached to both methyl groups are replaced by chlorines. It has a role as a human metabolite. It is a haloalkane and a organochlorine compound.	N/A
132472338	The molecule is a polyunsaturated fatty acid anion that is the conjugate base of 9-HEPE, 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, an (omega-1)-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 9-HEPE.	N/A
53262360	The molecule is a carbohydrate acid which is the 2-(6-phosphono-alpha-D-mannoside) of D-glyceric acid. It is a monocarboxylic acid and a carbohydrate acid derivative. It derives from a 2-(alpha-D-mannosyl)-D-glyceric acid. It is a conjugate acid of a 2-O-(6-phospho-alpha-D-mannosyl)-D-glycerate.	N/A
54684684	The molecule is conjugate base of 7,8-dihydro-7,8-dihydroxykynurenic acid; major species at pH 7.3. It is a quinolinemonocarboxylate and a hydroxy monocarboxylic acid anion. It is a conjugate base of a 7,8-dihydro-7,8-dihydroxykynurenic acid.	N/A
5281603	The molecule is a dimethoxyflavone that the 3,7-di-O-methyl derivative of quercetagetin. It is a tetrahydroxyflavone and a dimethoxyflavone. It derives from a quercetagetin. It is a conjugate acid of a 3',4',5,6-tetrahydroxy-3,7-dimethoxyflavone(1-).	N/A
135515530	The molecule is a member of the class of pyrazoles that is 5-fluoro-2-(2-furylmethyl)pyrazol-3-one which is substituted at position 2 by a 3-(hydroxymethyl)-4-(trifluoromethyl)phenyl group. A fungicide used for disease control in cereals, vegetables and turf. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor and an antifungal agrochemical. It is an organofluorine compound, an organochlorine compound, a member of pyrazoles, a member of furans and a benzyl ether.	N/A
22298950	The molecule is the S-enantiomer of 2-hydroxypalmitate. It is a conjugate base of a (S)-2-hydroxyhexadecanoic acid. It is an enantiomer of a (R)-2-hydroxyhexadecanoate.	N/A
91849816	The molecule is a branched amino oligosaccharide that is a dodecasaccharide 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)-alpha-D-mannosyl tetrasaccharide units via (1->3) and (1->6) linkages. It is an amino oligosaccharide and a glucosamine oligosaccharide.	N/A
7654	The molecule is the acetate ester of 3-phenylpropan-1-ol. It has a role as a metabolite and a fragrance. It is a member of benzenes and an acetate ester.	N/A
70697777	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 metabolite, an antibacterial agent and a plant metabolite. It is a cyclic ether, an organic heterohexacyclic compound, a triterpenoid and a cyclic ketone.	N/A
6441048	The molecule is a neolignan that is 2,3-dihydro-1-benzofuran carrying 3,4-dimethoxyphenyl, methyl, formyl and methoxy substituents at positions 2, 3, 5 and 7 respectively. It has a role as a plant metabolite. It is a member of 1-benzofurans, a dimethoxybenzene, a neolignan, a ring assembly and an arenecarbaldehyde.	N/A
73416432	The molecule is the monohydrate form of levobupivacaine hydrochloride. A piperidinecarboxamide-based local anaesthetic, it has a slow onset and long duration of action. It has a role as an adrenergic antagonist, an amphiphile, an EC 3.1.1.8 (cholinesterase) inhibitor, an EC 3.6.3.8 (Ca(2+)-transporting ATPase) inhibitor and a local anaesthetic. It contains a levobupivacaine hydrochloride (anhydrous). It is an enantiomer of a dextrobupivacaine hydrochloride hydrate.	N/A
54751688	The molecule is a purine ribonucleoside 5'-monophosphate that is adenosine 5'-monophosphate in which one of the hydroxy groups of the phosphate has been condensed with the carboxylic acid group of L-serine. It is a purine ribonucleoside 5'-monophosphate and a L-serine derivative. It derives from an adenosine 5'-monophosphate. It is a conjugate acid of a L-seryl-AMP(1-).	N/A
2825766	The molecule is a monocarboxylic acid amide formed between benzylpenicillin and benzylamine. It has a role as an allergen. It is a thiazolidinemonocarboxylic acid and a monocarboxylic acid amide. It contains a benzylpenicilloyl group. It derives from a benzylamine and a benzylpenicillin.	N/A
299577	The molecule is a triazolothiadiazole that is [1,2,4]triazolo[3,4-b][1,3,4]thiadiazole which is substituted at positions 3 and 6 by oxo and nitro groups, 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 triazolothiadiazole and a member of oxolanes.	N/A
54758613	The molecule is an organosulfate oxoanion resulting from the removal of a proton from both the carboxy group and the sulfate group of N-acetyl-6-O-sulfo-beta-D-galactosamine. The major species at pH 7.3. It is a monocarboxylic acid anion and an organosulfate oxoanion. It is a conjugate base of a N-acetyl-6-O-sulfo-beta-D-galactosamine.	N/A
101062652	The molecule is an abietane diterpenoid that is abieta-8,12-diene substituted by oxo groups at positions 7 and 12 and a methyl group at position 20. It is isolated from rosemary (Rosmarinus officinalis) and common sage (Salvia officinalis) and exhibits anti-angiogenic, antineoplastic, antioxidant and anti-HIV activity. It has a role as an antineoplastic agent, an antioxidant, a HIV protease inhibitor, an angiogenesis modulating agent, an apoptosis inducer, a plant metabolite, an anti-inflammatory agent and a food preservative. It is an abietane diterpenoid, a carbotricyclic compound, a member of p-quinones and a cyclic terpene ketone.	N/A
3536595	The molecule is an ammonium ion that is the conjugate acid of oxymetazoline, obtained by protonation of the tertiary amino group. It is a conjugate acid of an oxymetazoline.	N/A
440310	The molecule is a derivative of pyruvic acid carrying a 3,5-diiodo-4-hydroxyphenyl group at the 3-position. It derives from a pyruvic acid. It is a conjugate acid of a (3,5-diiodo-4-oxidophenyl)pyruvate(2-).	N/A
53239747	The molecule is a fifteen-membered glycopeptide comprising glycyl, 3-(1,3-thiazol-4-yl)alanyl, alanyl, glycyl, 3-(1,3-thiazol-4-yl)alanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence.	N/A
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 specifed as lauroyl. It is a triacyl-sn-glycerol and a dodecanoate ester. It derives from an oleic acid and a dodecanoic acid.	N/A
20434161	The molecule is an aryl sulfate oxoanion that is the conjugate base of 2-aminophenyl sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a 2-aminophenyl sulfate.	N/A
3086674	The molecule is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 7-fluoro-3-[(2-fluorobenzyl)amino]propanoic acid with the amino group of (1R,2R,4S)-1-(aminomethyl)piperidin-4-amine. An inhibitor of teichoic acid biosynthesis. It has a role as a teichoic acid biosynthesis inhibitor. It is a monocarboxylic acid amide, a member of piperidines, an organoiodine compound and an organofluorine compound.	N/A
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-(5-acetamido-1H-indol-3-yl)ethyl group. It is a hormone secreted by the pineal gland in humans. It has a role as a hormone, an anticonvulsant, an immunological adjuvant, a radical scavenger, a central nervous system depressant, a human metabolite and a mouse metabolite. It is a member of acetamides and a member of tryptamines. It derives from a tryptamine.	N/A
10914066	The molecule is a glucosiduronic acid that is beta-D-glucuronic acid in which the anomeric hydroxyl hydrogen has been replaced by a 3,4-dihydroxyphenyl group. It has a role as a mouse metabolite. It is a glucosiduronic acid and a member of catechols. It derives from a catechol. It is a conjugate acid of a 3,4-dihydroxyphenyl beta-D-glucuronide(1-).	N/A
10436112	The molecule is a class I yanuthone that is 22-deacetylyanuthone A in which the primary alcohol has been esterified by condensation with one of the carboxy groups of 3-hydroxy-3-methylglutaric acid. It has a role as an Aspergillus metabolite. It is a class I yanuthone, a dicarboxylic acid monoester, a tertiary alcohol and a secondary alcohol. It derives from a 22-deacetylyanuthone A and a 3-hydroxy-3-methylglutaric acid.	N/A
21606527	The molecule is a glycosyloxyflavone that is kaempferol attached to a beta-D-allopyranosyl 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. It has a role as a metabolite, an EC 5.99.1.2 (DNA topoisomerase) inhibitor and a plant metabolite. It is an alpha-L-rhamnoside, a beta-D-aldohexose derivative, a dihydroxyflavone and a glycosyloxyflavone. It derives from a kaempferol.	N/A
91851901	The molecule is a linear amino trisaccharide comprised of a (1->3)-linked sequence of N-acetyl-alpha-D-galactosamine, beta-D-galactose and N-acetyl-beta-D-glucosamine residues. It has a role as an epitope. It is an amino trisaccharide, a glucosamine oligosaccharide and a galactosamine oligosaccharide.	N/A
2723698	The molecule is pyrimidine substituted at C-2 by a sulfanyl group. It has a role as a corrosion inhibitor and an allergen. It is a member of pyrimidines and an aryl thiol.	N/A
173576	The molecule is a monocarboxylic acid that is butanoic acid substituted by a [4-(1-oxocyclohexyl)phenyl]amino group at position 2. It is a metabolite of the drug atenolol. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is an amino acid, a monocarboxylic acid and a member of cyclohexanamines.	N/A
6951009	The molecule is a 17beta-hydroxyandrostan-3-one that has beta- configuration at position 5. It is a metabolite of testosterone. It has a role as an androgen, a mouse metabolite, a vasodilator agent and a human metabolite. It is a 17beta-hydroxyandrostan-3-one and a 3-oxo-5beta-steroid.	N/A
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.	N/A
62640	The molecule is a hydrate that is the hexahydrate form of zinc sulfate. It is a hydrate and a metal sulfate. It contains a zinc sulfate.	N/A
23724874	The molecule is a hydrate that is the tetrahydrate form of sodium clodronate. It has a role as a bone density conservation agent, an antineoplastic agent and a chelator. It is a hydrate, an inorganic sodium salt, a phosphoramidate ester and a tetrahydrate. It contains a sodium clondronate.	N/A
92865	The molecule is a dipeptide consisting of a D-gamma-glutamyl residue attached to D-glutamic via a peptide linkage. It is a conjugate acid of a D-gamma-glutamyl-D-glutamate(2-).	N/A
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; major species at pH 7.3. It is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) and a phosphatidylglycerol 32:2(1-).	N/A
441203	The molecule is a platinum coordination entity consisting of platinum(II) bound to two chlorine atoms. It has a role as a reagent and a catalyst.	N/A
6999955	The molecule is a monounsaturated fatty acid that is oct-6-enoic acid carrying methyl groups at positions 3 and 7. It has a role as a plant metabolite and a flavouring agent. It is a monoterpenoid, a medium-chain fatty acid and a monounsaturated fatty acid. It derives from a citronellal.	N/A
5460107	The molecule is a prostaglandin I that consists of prostaglandin I1 carrying an additional oxo substituent at position 19. It has a role as a human xenobiotic metabolite. It is a prostaglandins I, a secondary allylic alcohol, a triol and an oxo monocarboxylic acid. It derives from a prostaglandin I2. It is a conjugate acid of a 19-oxoprostaglandin I2(1-).	N/A
6857381	The molecule is a ketoaldonate and a member of xylonates. It derives from a D-xylonate. It is a conjugate base of a D-xylulosonic acid.	N/A
11947720	The molecule is a member of the class of dibenzofurans that is dibenzo[b,d]furan-1(9bH)-one substituted by acetyl groups at positions 2 and 6, hydroxy groups at positions 3 and 7 and a sulfo group at position 4. It has a role as an antifungal agent, a lichen metabolite and an acaricide. It is a member of dibenzofurans, a sulfonic acid and a polyphenol.	N/A
90728	The molecule is an enoate ester that is the 1-methacryloyl derivative of propane-1,2-diol. It has a role as a polymerisation monomer. It derives from a propane-1,2-diol and a methacrylic acid.	N/A
6917698	The molecule is a benzamide obtained by formal condensation of the carboxy group of 4-fluorobenzoic acid with the amino group of (2S)-1-(4-chlorophenyl)ethylamine. It has a role as a benzamide allergen. It is a member of monochlorobenzenes, a member of monofluorobenzenes, a tertiary amino compound and a member of benzamides. It derives from a 4-fluorobenzoic acid.	N/A
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 and a thromboxane anion. It derives from a carbocyclic thromboxane A2(1-). It is a conjugate base of a 19-hydroxycarbocyclic thromboxane A2.	N/A
53481665	The molecule is an N-acylglycine in which the acyl group is specified as hexacosanoyl. 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 hexacosanoic acid. It is a conjugate acid of a N-hexacosanoylglycinate.	N/A
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 3-methylbut-1-en-2-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, a member of phenols and an aromatic ether. It derives from a xanthone.	N/A
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-).	N/A
91851869	The molecule is a disaccharide composed of two 2-(acetylamino)-2-deoxy-D-galactopyranose units in (1->3) linkage. It is an amino disaccharide and a galactosamine oligosaccharide.	N/A
71314663	The molecule is a steroid glucosiduronic acid obtained by formal condensation of the carboxy group of cholic 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 cholic acid. It is a conjugate acid of a cholic acid 24-O-(beta-D-glucuronide)(1-).	N/A
9870745	The molecule is a nucleoside triphosphate(4-) obtained by global deprotonation of the triphosphate OH groups of ATP; major species present at pH 7.3. It has a role as a human metabolite, a fundamental metabolite and a cofactor. It is a conjugate base of an ATP(3-).	N/A
21126521	The molecule is an amino disaccharide consisting of N-acetyl-D-galactosamine having a beta-D-galactosyl residue attached at the 6-position. It is an amino disaccharide and a D-Galp-(1->6)-D-GalpNAc.	N/A
91688	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 an octyl group. A fungicide and antibacterial agent, it is used for treatment of canker and other fungal and bacterial diseases in fruit trees. It is no longer approved for use within the European Union. It has a role as an environmental contaminant, a xenobiotic, an antifungal agrochemical and an antibacterial agent.	N/A
118796915	The molecule is a monocarboxylic acid anion that is the conjugate base of omega-hydroxytriacontanoic acid, obtained by deprotonation of the carboxy group. It is an ultra-long-chain fatty acid anion and an omega-hydroxy-ultra-long-chain fatty acid anion. It is a conjugate base of an omega-hydroxytriacontanoic acid.	N/A
443453	The molecule is a dicarboxylic acid and a C20-gibberellin. It is a conjugate acid of a gibberellin A44 (2-) (diacid form).	N/A
25017463	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.	N/A
161178	The molecule is a steroid that consists of androstane having double bonds at positions 1 and 4 and two keto groups at positions 3 and 17. It is a 17-oxo steroid, a 3-oxo-Delta(4) steroid and a 3-oxo-Delta(1) steroid. It derives from a hydride of an androstane.	N/A
540	The molecule is a hydroxynitrile that is hydrogen cyanide in which the hydrogen has been replaced by a hydroxy group. It has a role as an EC 1.2.1.3 [aldehyde dehydrogenase (NAD(+))] inhibitor. It is a hydroxynitrile and a one-carbon compound. It is a conjugate acid of a cyanamide(2-).	N/A
135563654	The molecule is a singly-charged organic cation obtained by protonation of 4-fluoro-N-2-[4-(7-methoxynaphthalen-1-yl)piperazin-1-yl]ethylbenzamide. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 4-fluoro-N-2-[4-(7-methoxynaphthalen-1-yl)piperazin-1-yl]ethylbenzamide.	N/A
6444206	The molecule is a macrolide antibiotic that is a semisynthetic analogue of concanamycin A, possessing an 18-membered lactone ring and a 6-membered oxane ring in which the hydroxy group at position 23 is glycosylated by a 4-O-beta-D-arabinopyranosyl-beta-D-glucopyranosyl residue. It is a macrolide antibiotic, a monosaccharide derivative, a carbamate ester, an enol ether, a tetrol and a semisynthetic derivative.	N/A
9544103	The molecule is a triacyl-sn-glycerol in which the 1-acyl group is octadecanoyl while the 2- and 3-acyl groups are oleoyl. It has a role as a human blood serum metabolite. It is a triacyl-sn-glycerol and a triacylglycerol 54:2.	N/A
5281701	The molecule is a pentahydroxyflavone that is 7-hydroxyflavonol bearing three additional hydroxy substituents at positions 2' 4' and 5. It has a role as an antioxidant, a metabolite, an antihypertensive agent, a hepatoprotective agent, a neuroprotective agent, an anti-inflammatory agent, an antineoplastic agent, an antibacterial agent, an EC 5.99.1.2 (DNA topoisomerase) inhibitor and an angiogenesis modulating agent. It is a pentahydroxyflavone and a 7-hydroxyflavonol.	N/A
50986200	The molecule is tetraanion of 3-oxodecenoyl-CoA arising from deprotonation of the phosphate and diphosphate functions; principal microspecies at pH 7.3. It is a conjugate base of a 3-oxodecenoyl-CoA.	N/A
3034048	The molecule is a proline derivative that is 4-(phenylsulfanyl)-L-proline in which the amine proton is replaced by a (2S)-3-(benzoylsulfanyl)-2-methylpropanoyl group. A prodrug for zofenoprilat. It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor, an apoptosis inhibitor, a cardioprotective agent, an anticonvulsant, a prodrug and a vasodilator agent. It is a thioester, a N-acyl-L-amino acid, an aryl sulfide and a L-proline derivative. It is a conjugate acid of a zofenopril(1-).	N/A
6101829	The molecule is a 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile that has S-configuration at the chiral centre. It is the active enantiomer of citalopram. It has a role as an antidepressant and an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It is a conjugate base of an escitalopram(1+). It is an enantiomer of a (R)-citalopram.	N/A
72715827	The molecule is a zwitterion obtained by transfer of a proton from the carboxy to the primary amino group of 10-carboxy-13-deoxycarminomycin; major species at pH 7.3. It is a tautomer of a 10-carboxy-13-deoxycarminomycin.	N/A
135398596	The molecule is a 2'-deoxyribonucleoside 5'-monophosphate(2-) obtained by deprotonation of the phosphate OH groups of dGMP; major species at pH 7.3. It has a role as a human metabolite. It is a 2'-deoxynucleoside 5'-monophosphate(2-) and a purine 2'-deoxyribonucleoside 5'-monophosphate(2-). It is a conjugate base of a dGMP.	N/A
57339315	The molecule is an organic cation obtained by protonation of the two amino groups of 2'-deamino-2'-hydroxy-6'-dehydroparomamine; major species at pH 7.3. It is an organic cation and an ammonium ion derivative. It is a conjugate base of a 2'-deamino-2'-hydroxy-6'-dehydroparomamine.	N/A
6993342	The molecule is an organosulfonate oxoanion that results from the removal of a proton from the sulfate group of 4-nitrophenyl sulfate. It is a conjugate base of a 4-nitrophenyl sulfate.	N/A
11560992	The molecule is a 3beta-hydroxy steroid that is (3beta)-stigmasta-4,6-diene-3-ol with an additional hydroxy group at position 22 (the 22R stereoisomer). Isolated from the whole plants of Haloxylon recurvum, it exhibits chymotrypsin inhibitory activity. It has a role as a metabolite and an EC 3.4.21.1 (chymotrypsin) inhibitor. It is a 22-hydroxy steroid and a 3beta-hydroxy steroid. It derives from a hydride of a stigmastane.	N/A
439230	The molecule is the (S)-enantiomer of mevalonic acid. It is a conjugate acid of a (S)-mevalonate. It is an enantiomer of a (R)-mevalonic acid.	N/A
123409	The molecule is a 2-monoglyceride where the acyl group is hexadecanoyl (palmitoyl). It is a 2-monoglyceride, a monoacylglycerol 14:0 and a hexadecanoate ester.	N/A
44237187	The molecule is the amino acid zwitterion formed from thyroxine by transfer of a proton from the carboxy group to the amino group. Major species at pH 7.3. It is a tautomer of a thyroxine.	N/A
440322	The molecule is a purine ribonucleoside 5'-tetraphosphate compound having 5'-xanthyluronic acid as the nucleobase. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a xanthosine 5'-phosphate and a purine ribonucleoside 5'-tetraphosphate. It is a conjugate acid of a pApA(3-).	N/A
44263378	The molecule is a bile acid taurine conjugate derived from ursoodeoxycholic acid. It has a role as a human metabolite, an anti-inflammatory agent, a neuroprotective agent, an apoptosis inhibitor, a cardioprotective agent and a bone density conservation agent. It derives from an ursodeoxycholic acid. It is a conjugate acid of a tauroursodeoxycholate.	N/A
5249538	The molecule is an ammonium ion that is the conjugate acid of m-tyramine; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate acid of a m-tyramine.	N/A
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.	N/A
74839	The molecule is a N-acyl-L-phenylalanine, a N-acetyl-L-amino acid and a N-acetylphenylalanine. It is a conjugate acid of a N-acetyl-L-phenylalaninate. It is an enantiomer of a N-acetyl-D-phenylalanine.	N/A
444881	The molecule is the L-enantiomer of tryptophanium. It has a role as an antidepressant, a nutraceutical, a micronutrient, a plant metabolite, a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is an erythrose 4-phosphate/phosphoenolpyruvate family amino acid, a proteinogenic amino acid, a tryptophan and a L-alpha-amino acid. It is a conjugate base of a L-tryptophanium. It is a conjugate acid of a L-tryptophanate. It is an enantiomer of a D-tryptophanium. It is a tautomer of a L-tryptophan zwitterion.	N/A
20849232	The molecule is a hydroxy fatty acid anion obtained by deprotonation of the carboxy function of lipoxin B4: major species at pH 7.3. It is a hydroxy fatty acid anion and a lipoxin anion. It is a conjugate base of a lipoxin B4.	N/A
5312554	The molecule is a very long-chain omega-6 fatty acid that is octacosanoic acid having four double bonds located at positions 13, 16, 19, 22 (the 13Z,16Z,19Z,22Z-isomer). It is an omega-6 fatty acid and an octacosatetraenoic acid. It is a conjugate acid of a (13Z,16Z,19Z,22Z)-octacosatetraenoate.	N/A
90002174	The molecule is a member of the class of indoles that is 6-hydroxyindole in which the hydrogen at position 3 has been replaced by a methyl group. It is a member of indoles and a 2-methyl-branched fatty acid.	N/A
104811	The molecule is a metabolite of phenylbutazone obtained by hydroxylation at position 4 of one of the phenyl rings. Commonly used (as its hydrate) 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, a non-narcotic analgesic, an antipyretic, a gout suppressant, a drug metabolite, a xenobiotic metabolite, an antineoplastic agent and an antimicrobial agent. It is a member of pyrazolidines and a member of phenols. It derives from a phenylbutazone.	N/A
54672239	The molecule is an azaphilone that is 5,6,7,8-tetrahydro-1H-isochromene substituted by a hydroxy group at position 6, a methyl group at position 7, an oxo group at position 8, a prop-1-en-1-yl group at position 3 and a (2,4-dihydroxy-6-methylbenzoyl)oxy group at position 7. 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 resorcinols, a tertiary alcohol, a member of isochromenes and a tertiary alpha-hydroxy ketone. It derives from an o-orsellinic acid.	N/A
6426850	The molecule is an organosulfonic acid that is 2-oxoethanesulfonic acid substituted by a (2,6-dimethylpropanoyl)(hydroxy)methyl group at position 2. It is a metabolite of the herbicide dimethachlor. It has a role as a marine xenobiotic metabolite. It is an aromatic amide, an ether and an organosulfonic acid.	N/A
15011611	The molecule is a tricyclic diterpenoid having formula C21H30O4, originally isolated from Tripterygium wilfordii. It has a role as a plant metabolite. It is a tricyclic diterpenoid, an aromatic ether, a cyclic ketone, a member of phenols and a tertiary alcohol.	N/A
5288663	The molecule is a disaccharide derivative consisting of two 3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl units joined via an alpha-(2->8)-linkage with an O-allyl group at the anomeric centre. It has a role as an antigen.	N/A
78968	The molecule is a dioxane with oxygen atoms at positions 1 and 4. It has a role as a non-polar solvent, a carcinogenic agent and a metabolite. It is a volatile organic compound and a dioxane.	N/A
84951	The molecule is a xylulose phosphate that is D-xylulose carrying two phospho groups at positions 1 and 5. It has a role as an EC 4.1.1.39 (ribulose-bisphosphate carboxylase) inhibitor. It derives from a D-xylulose. It is a conjugate acid of a D-xylulose 1,5-bisphosphate(4-).	N/A
121225506	The molecule is a hydrate that is the heptahydrate form of sodium molybdate. It has a role as a poison. It is a hydrate, an inorganic sodium salt and a molybdate. It contains a sodium molybdate (anhydrous).	N/A
1229	The molecule is a member of the class of benzyl alcohols that is ethanol substituted by a phenyl group at position 1 which in turn is substituted by methoxy groups at positions 3 and 5 and a nitro group at position 4. It is a member of benzyl alcohols, an aromatic ether and a primary amino compound.	N/A
3946339	The molecule is an iminium ion obtained by protonation of the imino group of Methyl violet 2B free base. It is a conjugate acid of a Methyl violet 2B free base.	N/A
91849027	The molecule is an oligosaccharide sulfate consisting of 2-O-sulfo-beta-L-threo-hex-4-enopyranuronose and 2-deoxy-2-(sulfoamino)-beta-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.	N/A
135473381	The molecule is a benzoquinone that is the amide obtained by formal condensation of the carboxy group of 2-[(2E)-3-(4-hydroxyphenyl)-6-oxo-1-phenyl-1H-benzo[de]quinolin-2-yl]methylphenyl)-3-oxoprop-2-enoic acid with the amino group of 2-amino-3-hydroxy-2-methylquinolin-4-one. It is a BODIPY dye isolated from the solid culture of the fungus Antrodia camphorata and has been found to exhibit potent cytotoxicity against a number of human cancer cell lines. However, a synthesis-enabled biological re-examination published in 2016, revealed minimal in vitro and in vivo antitumour activity in preclinical models. It has a role as an antineoplastic agent and an antifungal agent. It is a benzoquinone, a member of phenols, an enamide, an aromatic ketone, a secondary alcohol, a cyclic	N/A
13926	The molecule is a member of the class of phenanthrolines that is 1,10-phenanthroline bearing two phenyl substituents at positions 4 and 7. It has a role as a chelator. It is a member of phenanthrolines and a member of benzenes.	N/A
79129	The molecule is an organic cation that is the conjugate acid of cyclohexyl isocyanide, arising from protonation of the negatively charged methylidyne carbon; major species at pH 7.3. It is a conjugate acid of a cyclohexyl isocyanide.	N/A
67183	The molecule is a sulfonamide that is benzenesulfonamide substituted by an acetylamino group at position 4 and a pyrimidin-2-yl group at the nitrogen atom. It is a metabolite of the drug sulfadiazine. It has a role as a marine xenobiotic metabolite. It is a sulfonamide, a member of acetamides and a member of pyrimidines.	N/A
138911100	The molecule is a pyrazolopyridazine that is pyrazolo[1,5-b]pyridazine which is substituted by a 2-anilinopyrimidin-4-yl group at position 3 and by an ethoxy group at position 6. It is a pyrazolopyridazine, an aromatic ether, an aminopyrimidine and a substituted aniline.	N/A
101788	The molecule is a 11alpha-hydroxy steroid that is pregn-4-ene-3,20-dione substituted by a hydroxy group at position 11. It is an 11alpha-hydroxy steroid, a 3-oxo-Delta(4) steroid and a 20-oxo steroid. It derives from a progesterone.	N/A
14464358	The molecule is a C20-gibberellin that consists of a tetracyclic skeleton bearing two carboxy and a formyl group. It has a role as a plant metabolite. It is a dicarboxylic acid, an aldehyde and a C20-gibberellin. It is a conjugate acid of a gibberellin A24(2-).	N/A
37888176	The molecule is the (R)-enantiomer of naringenin. It has a role as a metabolite. It is a naringenin and a (2R)-flavan-4-one. It is a conjugate acid of a (R)-naringenin(1-). It is an enantiomer of a (S)-naringenin.	N/A
546	The molecule is a phosphonic acid consisting of acetic acid having a phospho group attached at the 2-position. It derives from an acetic acid. It is a conjugate acid of a phosphonate(1-).	N/A
9832350	The molecule is a cholesteryl 6-O-acyl-beta-D-galactoside having palmitoyl as the 6-O-acyl group. It is a cholesteryl 6-O-acyl-beta-D-galactoside and a hexadecanoate ester.	N/A
18614382	The molecule is a 4-oxo monocarboxylic acid anion. It derives from a cyclohexanecarboxylate. It is a conjugate base of a 4-oxocyclohexanecarboxylic acid.	N/A
3090777	The molecule is an alpha-amino-acid anion obtained by the deprotonation of the carboxy group of tryptophan. It is a conjugate base of a tryptophan.	N/A
78350	The molecule is a polyazaalkane that is the 1,5,9,13,17-pentaaza derivative of heptodecane. 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+).	N/A
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.	N/A
448972	The molecule is a member of the class of quinazolines that is quinazoline substituted by a (3-chloro-4-fluorophenyl)nitrilo group, 3-(morpholin-4-yl)propoxy group and a methoxy group at positions 4,6 and 7, respectively. 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 an aromatic ether, a member of monochlorobenzenes, a member of monofluorobenzenes, a secondary amino compound, a tertiary amino compound, a member of quinazolines and a member of morpholines.	N/A
121232676	The molecule is a dihydroagarofuran sesquiterpenoid that consists of dihydroagarofuran substituted by a acetyloxy group at position 2, benzyloxy groups at positions 6, 9 and 15 and a hydroxy group at position 1. It is isolated from the roots of Microtropis fokienensis and exhibits antitubercular activity It has a role as a metabolite and an antitubercular agent. It is an acetate ester, a secondary alcohol, a benzoate ester, a bridged compound, a dihydroagarofuran sesquiterpenoid and an organic heterotricyclic compound.	N/A
12487266	The molecule is a medium-chain primary fatty alcohol that is hexan-1-ol with two trans double bonds at positions 2 and 4. It has a role as a fragrance and a flavouring agent. It is a primary allylic alcohol, a medium-chain primary fatty alcohol and an alkenyl alcohol.	N/A
45480552	The molecule is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of 1-hydroxy-2-oxopropyl-sn-glycero-3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-hydroxy-2-oxopropyl-sn-glycero-3-phosphate.	N/A
129659	The molecule is a member of the class of coumarins that is coumarin substituted by a sulfooxy group at position 7. It has a role as a fluorochrome. It is an aryl sulfate and a member of coumarins. It derives from a coumarin.	N/A
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.	N/A
18752	The molecule is a sulfonamide incorporating a methyl group on the sulfonamide nitrogen, a hydroxy group at the 4-position and a nitroso substituent at the 2-position. It is a sulfonamide, a member of nitrosobenzenes and a sulfonamide antibiotic. It derives from a sulfanilamide.	N/A
3678	The molecule is a tertiary amine consisting of three phenyl groups attached to a central nitrogen. It has a role as a human xenobiotic metabolite and a mouse metabolite.	N/A
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->3)-[alpha-D-mannosyl-(1->6)]-alpha-D-mannosyl branched trisaccharide unit. It is an oligosaccharide phosphate, a glucosamine oligosaccharide and an amino octasaccharide.	N/A
107737	The molecule is an inositol having myo- configuration substituted at position 5 by a phosphate group. It derives from a myo-inositol. It is a conjugate acid of a 1D-myo-inositol 5-phosphate(2-).	N/A
5280885	The molecule is a prostaglandin J derivative comprising prostaglandin J2 lacking the 15-hydroxy group and having C=C double bonds at the 12- and 14-positions. It has a role as a metabolite, an electrophilic reagent and an insulin-sensitizing drug. It derives from a prostaglandin J2. It is a conjugate acid of a 15-deoxy-Delta(12,14)-prostaglandin J2(1-).	N/A
3024	The molecule is a bromoalkane that is ethane carrying bromo substituents at positions 1 and 2. It is produced by marine algae. It has a role as a fumigant, a carcinogenic agent, a marine metabolite, an algal metabolite, a mouse metabolite and a mutagen. It is a bromohydrocarbon and a bromoalkane.	N/A
44229137	The molecule is tetraanion of sinapoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a sinapoyl-CoA.	N/A
151483	The molecule is a serine derivative resulting from the formal condensation of the carboxy group of 2,3-dihydroxybenzoic acid with the amino group of L-serine. It has a role as a siderophore. It is a serine derivative, a member of benzamides and a member of phenols. It derives from a 2,3-dihydroxybenzoic acid.	N/A
443265	The molecule is a glucosylglycerol consisting of an alpha-D-glucosyl residue attached at position 2 of glycerol via a glycosidic bond. It has a role as an osmolyte and a bacterial metabolite. It is a glucosylglycerol and an alpha-D-glucoside.	N/A
70679003	The molecule is a trimeric branched amino oligosaccharide consisting of three repeating units of beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc joined by (1->3)-linkages. It has a role as an epitope.	N/A
5284627	The molecule is a member of the class of agrocinopines that consists of beta-D-fructose and N-acetyl-beta-D-glucosamine units joined via a sulfide bond between position 4 of fructose and position 2 of arabinopyranose. It has a role as a plant metabolite. It is an agrocinopine and a sulfamide.	N/A
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-hydroxyisoheptadecanoic 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-hydroxyisoheptadecanoyl-CoA(4-).	N/A
86289847	The molecule is an omega-hydroxy fatty acid ascaroside that is oscr#20 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#20 and a (3R)-3,11-dihydroxylauric acid. It is a conjugate acid of a bhos#20(1-).	N/A
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 has been replaced by a p-(2-methyl-1H-indol-3-yl)phenyl group. SU 4312 is a vascular endothelial growth factor (VEGF) receptor protein tyrosine kinase 1/2 and platelet derived growth factor (PDGF) receptor inhibitor. It has a role as an antineoplastic agent, an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor and an angiogenesis inhibitor. It is a member of oxindoles, a ketone, a member of indoles and a secondary amino compound.	N/A
5283335	The molecule is a monounsaturated fatty aldehyde that is (2E)-hept-2-ene which is carrying an oxo group at position 1. Found in the peel of Malaysian pink and white pomelo peel and in the scent gland secretion of the rice stink bug Oebalus pugnax. It has a role as a plant metabolite and a uremic toxin. It is an enal, a monounsaturated fatty aldehyde and a medium-chain fatty aldehyde.	N/A
5353454	The molecule is a member of the class of ureas that is 1-methylurea substituted by a 4-fluorophenoxy and a 4-(hydroxymethyl)phenoxy group at positions 1 and 3 respectively. It is a member of ureas, an aromatic ether, a member of monofluorobenzenes and a member of phenylureas.	N/A
49792041	The molecule is an 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 two phosphate groups attached. It has a role as an antigen.	N/A
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.	N/A
11966219	The molecule is a 3-hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the 3-carboxy group of 3-carboxy-3-hydroxypropanoic acid. It is an omega-carboxyacyl-CoA and a 3-hydroxyacyl-CoA. It derives from a malic acid. It is a conjugate acid of a 3-carboxy-3-hydroxypropanoyl-CoA(5-).	N/A
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 an organic molecular entity and a N-acyl-(2S)-hydroxyglycinate. It is a conjugate base of a N-hexanoyl-(2S)-hydroxyglycine.	N/A
91766	The molecule is an N-acylurea that is urea in which one of the hydrogens has been replaced by a 3,6-difluorobenzoyl group, while a hydrogen attached to the other nitrogen has been replaced by a 4-chloro-3-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxyphenyl group. It is used to control ticks in cattle. It has a role as a mite growth regulator and an acaricide. It is an organofluorine acaricide, an organochlorine acaricide, a member of monochlorobenzenes, a N-acylurea, a chloropyridine, an aromatic ether and a member of phenylureas.	N/A
25001002	The molecule is a triterpenoid that is squalene substituted at position 12 by a hydroxy group (the R-enantiomer). It has a role as a bacterial metabolite. It is a triterpenoid and a secondary alcohol. It derives from a hydride of a squalene.	N/A
41693	The molecule is a piperidine compound having a (2-thienyl)ethyl substituent at the 1-position, a methyl group at the 3-position and an N-phenylpropanamido group at the 4-position. It has a role as an opioid analgesic. It is a member of piperidines, a member of thiophenes, an anilide and a monocarboxylic acid amide.	N/A
6548	The molecule is a secondary alcohol that is hexan-1-ol substituted by a methyl group at position 5. It has a role as a human metabolite. It is a secondary alcohol and a fatty alcohol.	N/A
70788966	The molecule is an L-lysine derivative that is N(6)-nitro-L-lysine substituted at position 3 by a 2,4-dinitrophenyl group. It is a C-nitro compound, a L-lysine derivative and a non-proteinogenic L-alpha-amino acid. It contains a 2,4-dinitrophenyl group. It derives from a N(6)-nitro-L-lysine.	N/A
135438605	The molecule is a cyclic ketone that is 3-hydroxycyclohex-2-en-1-one substituted by a N-[2-(4-methylpiperidin-1-yl)ethoxy]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, a member of piperidines, an aromatic ether, an enol, an enone and a cyclic ketone.	N/A
71728401	The molecule is an epoxy(hydroxy)icosatrienoic acid consisting of (5Z,9E,14Z)-icosa-5,9,14-trienoic acid having additional (8R)-hydroxy- and (11S,12S)-epoxy groups. It derives from a (5Z,9E,14Z)-icosa-5,9,14-trienoic acid. It is a conjugate acid of an (8R)-hydroxy-(11S,12S)-epoxyicosa-(5Z,9E,14Z)-trienoate.	N/A
70697736	The molecule is a lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It is a lathyrane diterpenoid and an acetate ester.	N/A
90624	The molecule is a D-alpha-amino acid that is D-isoleucine bearing an amino substituent at position 5. It is a D-alpha-amino acid and a D-isoleucine derivative. It is a conjugate base of a (3R)-3-methyl-D-ornithine(1+).	N/A
151730	The molecule is the 4-hydroxy derivative of morpholine. It is a metabolite of morpholine. It has a role as a metabolite and a mouse metabolite. It derives from a morpholine. It is a conjugate acid of a 4-hydroxymorpholine(1-).	N/A
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.	N/A
56927727	The molecule is a member of the class of phenylacetic acids that is phenylacetic acid in which the phenyl group is substituted by a bromo group at position 3 and a nitro group at position 4. It is a member of phenylacetic acids and a member of 2-nitrophenols. It derives from a phenylacetic acid.	N/A
72666	The molecule is a member of the class of pyrazoles that is antipyrine substituted at C-4 by a methylamino group. It is a metabolite of aminopyrine and of metamizole. It has a role as a non-narcotic analgesic, an opioid analgesic, a non-steroidal anti-inflammatory drug, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor, a peripheral nervous system drug, an antipyretic and a drug metabolite. It is a member of pyrazoles and a secondary amino compound. It derives from an antipyrine.	N/A
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.	N/A
57339205	The molecule is an alkene that is docosane with an unsaturation at position 1. Metabolite observed in cancer metabolism. It has a role as a human metabolite.	N/A
3256859	The molecule is a monocarboxylic acid amide having an N-(5-carboxypentyl) substituent and a C-(4-hydroxy-3-nitrophenyl) substituent. It is a monocarboxylic acid, a member of 2-nitrophenols and a N-acyl-amino acid. It derives from a 6-aminohexanoic acid.	N/A
52951052	The molecule is a triterpenoid saponin that is the carboxylic ester obtained by the formal condensation of the carboxy group of hederagenin with beta-D-glucopyranose. It has been isolated from Juglans sinensis. 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 carboxylic ester. It derives from a hederagenin. It derives from a hydride of an oleanane.	N/A
6992378	The molecule is a tripeptide composed of glycine, glycine and L-alanine residues joined in sequence. It has a role as a metabolite.	N/A
30479	The molecule is a member of the class of 1,2,4-triazines that is 1,2,4-triazine-3,5(2H,4H)-dione substituted by an amino group at position 4 and a tert-butylsulfanediyl group at position 6. It is a metabolite of metribuzin. It has a role as a marine xenobiotic metabolite. It is a sulfone, a member of 1,2,4-triazines and a primary arylamine.	N/A
348137	The molecule is a heteroarenecarbaldehyde that is indole in which the hydrogen at position 3 has been replaced by a formyl group. It has a role as a plant metabolite, a human xenobiotic metabolite, a bacterial metabolite and a marine metabolite. It is a heteroarenecarbaldehyde, an indole alkaloid and a member of indoles.	N/A
6327678	The molecule is a phosphorus oxoacid that consists of one oxo and three hydroxy groups joined covalently to a central phosphorus atom. It has a role as a solvent, a human metabolite, an algal metabolite and a fertilizer. It is a conjugate acid of a dihydrogenphosphate and a phosphate ion.	N/A
71296168	The molecule is an amino pentasaccharide consisting of alpha-sialyl, beta-D-galactosyl,N-acetyl-beta-D-glucosaminyl, beta-D-galactosyl and N-acetyl-beta-D-glucosamine residues connected sequentially by (2->6), (1->4), (1->3 and (1->4)) linkages. It has a role as an epitope. It is an amino pentasaccharide and a glucosamine oligosaccharide.	N/A
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.	N/A
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 (10Z)-heptadecenoyl. It is an organic molecular entity and a 1-acyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol. It is a conjugate acid of a 1-(10Z)-heptadecenoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol(1-).	N/A
70678583	The molecule is a precorrin carboxylic acid anion obtained by deprotonation of the carboxy groups of cobalt-precorrin-5B; major species at pH 7.3. It is a conjugate base of a cobalt-precorrin-5B.	N/A
11213569	The molecule is a hydrobromide salt prepared from N-(4-bromocinnamyl)-2-(1H-imidazol-1-yl)ethane-1-thiol and two equivalents of hydrogen bromide. An inhibitor of tyrosine kinase. It has a role as an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It contains a N-(4-bromocinnamyl)-2-(1H-imidazol-1-yl)ethane-1-thiol(1+).	N/A
70813	The molecule is a member of the class of thiophenes that is thiophene in which the hydrogen atom at position 2 is substituted by a allyl group. It has a role as a flavouring agent and a Maillard reaction product. It is a member of thiophenes and an allyl cation. It derives from a thiophene.	N/A
11322503	The molecule is a benzoate ester obtained by the formal condensation of benzoic acid with benzyl alcohol. It has been isolated from the plant species of the genus Polyalthia. It has a role as a scabicide, an acaricide and a plant metabolite. It is a benzyl ester and a benzoate ester. It derives from a benzoic acid.	N/A
5706736	The molecule is the cationic form of a C3 cyanine dye having 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.	N/A
44593871	The molecule is a guanidinium ion obtained by protonation of the guanidino group and cytidine ring of agmatidine. Nucleotide used in tRNA Ile2 at position 34 in Archaea. Ensures the tRNA only charges Ile and not Met.	N/A
3538644	The molecule is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of quinoline-4-carboxylic acid. It is a conjugate base of a quinoline-4-carboxylic acid.	N/A
51399521	The molecule is a monocarboxylic acid anion obtained by removal of a proton from the carboxy group of N-acetyl-beta-muramic acid. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a N-acetyl-beta-muramic acid.	N/A
53262364	The molecule is a branched amino hexasaccharide consisting of the trisaccharide beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactose where the galactosyl residue at the non-reducing end has alpha-L-fucosyl and N-acetyl-alpha-D-galactosaminylresidues attached at the 2- and 3-positions respectively and the glucosaminyl residue has an alpha-L-fucosyl attached at the 3-position. It is an amino hexasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.	N/A
25320183	The molecule is a 2'-deoxyribonucleoside 5'-triphosphate(4-) that is the tetraanion of 2'-deoxyadenosine 5'-triphosphate(dITP), arising from deprotonation of the four free OH groups of the triphosphate; 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 dITP.	N/A
86289266	The molecule is an 2,3-trans-enoyl CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of trans-2-nonenoyl-CoA; major species at pH 7.3. It is a conjugate base of a trans-2-nonenoyl-CoA.	N/A
68159338	The molecule is a coumaric acid in which the hydroxy substituent is located at C-4 of the phenyl ring. It has a role as a plant metabolite. It is a conjugate acid of a 4-coumarate.	N/A
6917852	The molecule is an organic calcium salt that is the monocalcium salt of clemastine. It has a role as an anti-asthmatic drug and a drug allergen. It contains a clemastine(2-).	N/A
9860695	The molecule is a trihydroxyanthraquinone that is 9,10-anthraquinone which is substituted by a carboxy group at position 2, a methyl group at position 3, and hydroxy groups at positions 1, 6, and 8. It has a role as a metabolite. It is a monocarboxylic acid, a member of phenols and a trihydroxyanthraquinone.	N/A
23670851	The molecule is an organic salt, being the disodium 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.	N/A
18608320	The molecule is an alpha-D-galactoside that is the 2-aminoethyl glycoside of a trisaccharide consisting of alpha-D-glucosyl, alpha-D-galactosyl and alpha-D-galactosyl residues linked sequentially (1->4). It is a trisaccharide derivative and an alpha-D-galactoside.	N/A
2832487	The molecule is a member of the class of benzamides obtained by formal condensation of the carboxy group of 3-bromo-1-(3-methoxyphenyl)-5-oxopyridin-2-one with the amino group of 2-aminobenzamide. It is a member of benzamides, an aromatic amide, a member of pyridines and a member of bromobenzenes.	N/A
139600853	The molecule is the hydrochloride salt of doxapram. A central and respiratory stimulant with a brief duration of action, both doxapram hydrochloride and its hydrate are used as a temporary treatment of acute respiratory failure, particularly when superimposed on chronic obstructive pulmonary disease, and of postoperative respiratory depression. It has also been used for treatment of postoperative shivering. It has a role as a central nervous system stimulant. It contains a doxapram.	N/A
5283118	The molecule is a prostaglandin Falpha obtained by formal oxidation of the 15-hydroxy group of prostaglandin F1alpha. It derives from a prostaglandin F1alpha. It is a conjugate acid of a 15-dehydroprostaglandin F1alpha(1-).	N/A
70698323	The molecule is a branched amino pentasaccharide comprising a linear tetrasaccharide chain of alpha-N-acetylneuramine, beta-D-galactose, N-acetyl-beta-D-glucosamine and alpha-D-mannose residues linked sequentially (2->3), (1->4) and (1->2), to the N-acetyl-beta-D-glucosamine residue of which is also linked (1->3) an alpha-L-fucose residue. It is an amino pentasaccharide and a glucosamine oligosaccharide.	N/A
6466	The molecule is a gibberellin norketone in which the =O of the keto function in gibberellin A3 is replaced by a =CH2 methylidene group. It derives from a gibberellin A3.	N/A
82050	The molecule is an inorganic chloride composed of rubidium and chloride ions in a 1:1 ratio. It has a role as an antidepressant and a biomarker. It is a rubidium molecular entity and an inorganic chloride.	N/A
25244241	The molecule is lipid IVA glycosylated with two 3-deoxy-D-manno-octulosonic acid (KDO) residues. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a (KDO)2-lipid IVA(6-).	N/A
14274761	The molecule is a phenylpropanoid that is (-)-[(2R)-2-(3,4-dihydroxyphenyl)prop-2-en-1-yl]oxy(4-methoxyphenyl)acetyl]oxy(E)-cinnamyl alcohol in which the pro-R hydrogen at position 3 has been replaced by a hydroxy group. It is a phenylpropanoid, a primary alcohol, a secondary alcohol and a member of guaiacols. It derives from a (-)-[(2R)-2-(3,4-dihydroxyphenyl)prop-2-en-1-yl]oxy(E)-cinnamyl alcohol.	N/A
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.	N/A
49852400	The molecule is a branched amino trisaccharide consisting of N-acetyl-beta-D-galactosamine having beta-D-glucuronosyl and N-acetyl-beta-D-galactosaminyl residues attached at the 3- and 6-positions respectively. It is an amino trisaccharide and a galactosamine oligosaccharide.	N/A
12310812	The molecule is a (2S)-2-hydroxy monocarboxylic acid that is indole-2-carboxylic acid in which the pro-R hydrogen at position 3 has been replaced by a methyl group. It is a 2-hydroxy monocarboxylic acid and a secondary alcohol. It derives from an indole-2-carboxylic acid. It is a conjugate acid of a (3R)-3-methyl-2-indolate.	N/A
13895495	The molecule is a monoterpenoid that is geraniol bearing a hydroxy substituent at position 8. It is a monoterpenoid, a member of prenols and a diol.	N/A
244872	The molecule is an alpha,omega-dicarboxylic acid that is octadecane in which both terminal methyl groups have been replaced by carboxy groups. It is an alpha,omega-dicarboxylic acid and an octadecane. It is a conjugate acid of an octadecanedioate and an octadecanedioic acid anion.	N/A
132472315	The molecule is a docosanoid that is (7Z,10Z,12E,16Z,19Z)-docosapentaenoic acid carrying two hydroxy substituents at positions 13 and 14. An intermediate of specialised proresolving mediators. It has a role as a human xenobiotic metabolite and an anti-inflammatory agent. It is a docosanoid, a hydroxy polyunsaturated fatty acid, a long-chain fatty acid and a secondary allylic alcohol. It is a conjugate acid of a 13,14(S)-dihydroxy-(7Z,10Z,12E,16Z,19Z)-docosapentaenoate.	N/A
168718	The molecule is a member of phenylacetyl-CoAs. It has a role as a mouse metabolite. It derives from a phenylacetyl-CoA and a 4-hydroxyphenylacetic acid.	N/A
7058116	The molecule is a phenolate anion obtained by deprotonation of the 5- and 7-hydroxy groups of phenolate. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a phenolate.	N/A
9546810	The molecule is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl substituent both at positions 1 and 2 is specified as (6Z)-octadecenoyl respectively. It has a role as a mouse metabolite. It derives from a (6Z)-octadecenoic acid.	N/A
135659033	The molecule is a monocarboxylic acid that is D-penicillamine in which the amino group has been replaced by a consisting 2-benzyl-1H-imidazol-1-yl moiety. It is a member of imidazoles, a monocarboxylic acid, a thiol and a non-proteinogenic alpha-amino acid. It derives from a D-penicillamine.	N/A
135398595	The molecule is a purine 2'-deoxyribonucleoside 5'-diphosphate that is the 8-oxo derivative of dADP. It derives from a dADP. It is a conjugate acid of an 8-oxo-dADP(3-). It is a tautomer of an 8-hydroxy-dADP.	N/A
11769495	The molecule is an L-alanine derivative in which one of the methyl hydrogens of L-alanine is replaced by a 5-oxoisoxazolin-2-yl group. It has a role as a plant metabolite. It is a L-alanine derivative, a non-proteinogenic L-alpha-amino acid and a 3-oxo monocarboxylic acid. It derives from an oxazolin-2-one.	N/A
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, a radical scavenger and a xenobiotic 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.	N/A
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(d18:1/24:1(15Z)). It has a role as a mouse metabolite. It derives from a (15Z)-tetracosenoic acid.	N/A
16070023	The molecule is an azetidinecarboxylic acid that is the parent of the class of mugineic acids. It is a conjugate acid of a mugineate(2-) and a mugineate(1-).	N/A
146170797	The molecule is a pteridine that is lumazine substituted with a 2-hydroxyethyl 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.	N/A
5280372	The molecule is a beta-D-glucoside that is coniferaldehyde in which the phenolic hydrogen has been replaced by a beta-D-glucosyl residue. It has a role as an Arabidopsis thaliana metabolite. It is a beta-D-glucoside, a monosaccharide derivative, an enal and a monomethoxybenzene. It derives from a coniferyl aldehyde.	N/A
135563708	The molecule is a butenolide that is furan-2(5H)-one which is substituted by a hydroxymethyl group at position 3 and a 2-methyl-4-oxobut-1-en-1-yl group at position 4. Isolated from the fermentation broth of Aspergillus fumisynnematus F746, it exhibits antibacterial activity. It has a role as an antibacterial agent, an antimicrobial agent and an Aspergillus metabolite. It is a butenolide and a primary alcohol.	N/A
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 an antifungal agent and a metabolite. It is a labdane diterpenoid and a tertiary alcohol.	N/A
6992044	The molecule is a monocarboxylic acid anion that is the conjugate base of 4-methylthioacetic acid. It derives from an acetate. It is a conjugate base of a 4-methylthioacetic acid.	N/A
4079728	The molecule is an organosulfonate oxoanion obtained by deprotonation of the sulfo groups of 5'-[(4-chloro-3-sulfophenyl)diazenyl]-2,5-dimethyl-4-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl sulfonic acid. It is a conjugate base of a 5'-[(4-chloro-3-sulfophenyl)diazenyl]-2,5-dihydro-1H-1,2,4-triazol-1-yl sulfonic acid.	N/A
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(16:0/20:4). It is a conjugate acid of a 1-stearoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol(1-).	N/A
5283833	The molecule is an allo-bile acid that is 5alpha-cholan-24-oic acid bearing three alpha-hydroxy substituents at position 3, 7 and 12. It has a role as a marine metabolite, a rat metabolite and a human metabolite. It is a C24-steroid, a 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid, a 12alpha-hydroxy steroid and an allo-bile acid. It is a conjugate acid of an allocholate.	N/A
92145	The molecule is a steroid ester that is the O-succinoyl derivative of 11alpha-hydroxyprogesterone. 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 an 11alpha-hydroxyprogesterone.	N/A
136351794	The molecule is a 6-oxo monocarboxylic acid anion that is the conjugate base of 2-hydroxy-6-(2-hydroxyphenyl)-6-oxo-cis,cis-hexa-2,4-dienoic acid. It derives from a sorbate. It is a conjugate base of a 2-hydroxy-6-(2-hydroxyphenyl)-6-oxo-cis,cis-hexa-2,4-dienoic acid. It is a conjugate acid of a 2-hydroxy-6-(2-oxidophenyl)-6-oxo-cis,cis-hexa-2,4-dienoate(2-).	N/A
45266553	The molecule is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (S)-3-hydroxyhexanoyl-CoA; major species at pH 7.3. It is a conjugate base of a (S)-3-hydroxyhexanoyl-CoA.	N/A
71296212	The molecule is an indole alkaloid cation that is the conjugate acid of chanoclavine-I aldehyde obtained by protonation of the secondary amino group. Major species at pH 7.3 It is a conjugate acid of a chanoclavine-I aldehyde.	N/A
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.	N/A
439268	The molecule is a deoxygalactose that is D-galactopyranose in which the hydroxy group at position 2 has been replaced by a hydrogen. It has a role as a metabolite.	N/A
57339321	The molecule is a steroid acid anion that is the conjugate base of 4-carboxyzymosterol, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 4-carboxyzymosterol.	N/A
91855404	The molecule is a trisaccharide consisting of beta-L-fucopyranose and beta-D-galactose residues joined by a (1->6) glycosidic bond in which the hydroxy group at position 6 of the galactopyranose ring has been glycosylated by an alpha-L-fucopyranosyl group. It derives from an alpha-L-Fucp-(1->6)-beta-D-Galp.	N/A
6993205	The molecule is a 2',3'-dideoxyribonucleoside 5'-monophosphate(2-) obtained by deprotonation of the phosphate OH groups of dTMP; major species at pH 7.3. It has a role as a human metabolite. It is a 2',3'-dideoxynucleoside 5'-monophosphate(2-) and a pyrimidine 2',3'-dideoxyribonucleoside 5'-phosphate(2-). It is a conjugate base of a dTMP(-).	N/A
52951747	The molecule is a homoflavonoid glycoside that is ophioglonol attached to beta-D-glucopyranosyl residues at positions 7 and 4' respectively via glycosidic linkages. It has been isolated from the whole plants of Ophioglossum pedunculosum. It has a role as a metabolite and a plant metabolite. It is a beta-D-glucoside, a homoflavonoid glycoside and a hydroxy homoflavonoid. It derives from an ophioglonol.	N/A
9153	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 perylenes.	N/A
15842091	The molecule is a monocarboxylic acid that is oxoacetic acid substituted by a (2-ethyl-6-methylphenyl)(1-methoxypropan-2-yl)amino group at position 2. It is an aromatic amide, an ether and a monocarboxylic acid.	N/A
131801254	The molecule is a tetracyclic triterpenoid that is lanosta-9(11),24-diene substituted by an oxo group at position 3. It has been isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is a tetracyclic triterpenoid and a cyclic terpene ketone. It derives from a hydride of a lanostane.	N/A
262	The molecule is a hydroxybutyric acid substituted by hydroxy groups at positions 2 and 3 respectively. It has a role as a human metabolite.	N/A
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.	N/A
71491931	The molecule is a maleate salt obtained by reaction of cobimetinib with two equivalents of maleic acid. Used for treatment of locally advanced basal cell carcinoma. It has a role as an antineoplastic agent, a SMO receptor antagonist and a Hedgehog signaling pathway inhibitor. It contains a cobimetinib.	N/A
70697724	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.	N/A
7824	The molecule is a fatty acid methyl ester obtained from the formal condensation of methanol and hexanoic acid; a colourless liquid with a fruity odour, used in perfumes and flavours, and for medical research. It has a role as an epitope, a fragrance, an antifungal agent, an antinematodal drug and a plant metabolite. It is a fatty acid methyl ester and a hexanoate ester.	N/A
6674	The molecule is a bile acid that is lithocholic acid carrying two additional oxo substituents at positions 7 and 12. It has a role as a bacterial metabolite. It is a bile acid, a monohydroxy-5beta-cholanic acid, an oxo-5beta-cholanic acid, a 7-oxo steroid, a 12-oxo steroid and a 3alpha-hydroxy steroid. It derives from a lithocholic acid. It is a conjugate acid of a 7,12-dioxolithocholate.	N/A
14145	The molecule is a member of the class of sulfamides that is dichlofluanid in which the hydrogen at the para position of the phenyl group is replaced by a methyl group. A fungicide first marketed in 1971 and used in the cultivation of 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 a genotoxin and an antifungal agrochemical. It is an organofluorine compound, an organochlorine compound, a member of sulfamides and a phenylsulfamide fungicide. It derives from a sulfamide.	N/A
45266517	The molecule is the monocarboxylic acid anion formed by deprotonating cefuzonam at the carboxyl oxygen. It is a conjugate base of a cefuzonam.	N/A
126456457	The molecule is a steroid glucuronide anion that is the conjugate base of testosterone 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 and a beta-D-glucosiduronate. It is a conjugate base of a testosterone 17-glucosiduronic acid.	N/A
65679	The molecule is a benzothiazine that is 6H-[1,3]dioxolo[4,5-g]quinolin-2-one which is substituted at position 3 by a 1-methylpiperidin-4-ylidene group. A non-steroidal anti-inflammatory drug and selective inhibitor of COX-2, it is used particularly for the management of rheumatoid arthritis. It has a role as a non-steroidal anti-inflammatory drug, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor and an analgesic. It is a benzothiazine, a monocarboxylic acid amide, a member of piperidines and an organosulfur heterocyclic compound.	N/A
129626762	The molecule is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at positions 1 and 2 are specified as heptanoyl. It is a 1,2-diacyl-sn-glycero-3-phosphocholine and a heptanoate ester.	N/A
9966861	The molecule is a HETE that consists of arachidonic acid bearing an additional hydroxy substituent at position 17. It derives from an icosa-5,8,11,14-tetraenoic acid. It is a conjugate acid of a 17-HETE(1-).	N/A
46878496	The molecule is the organophosphate oxoanion of overall charge -3 formed from lipid II [undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-gamma-glutamyl-L-lysyl-D-alanyl-D-alanine] at pH 7.3. It is a conjugate base of a lipid II.	N/A
1796510	The molecule is the (R)-enantiomer of nipecotamide. It is a conjugate base of a (R)-nipecotamide(1+). It is an enantiomer of a (S)-nipecotamide.	N/A
15558376	The molecule is a 3beta-hydroxy steroid, a 14beta-hydroxy steroid, a 5beta-hydroxy steroid, a 19-oxo steroid, a member of cardenolides and a steroid aldehyde. It derives from a 5beta-cardanolide.	N/A
642376	The molecule is a member of the class of 1-benzofurans that is 1-benzofuran-2(3H)-one substituted by a hexyl group at position 5. It has a role as a fungal metabolite. It is a member of 1-benzofurans and an enol.	N/A
5312802	The molecule is an (omega-1)-hydroxy fatty acid that is (2E)-oct-2-enoic acid in which the hydrogen at the 7-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.	N/A
572	The molecule is a phosphonic acid consisting of ethanol with the phospho group at the 2-position. It derives from a phosphonic acid. It is a conjugate acid of a 2-hydroxyethylphosphonic acid(1-).	N/A
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 antimicrobial agent, an antibacterial agent and a bacterial metabolite. It is a carbamate ester, a fatty acid derivative, a monocarboxylic acid and a monocarboxylic acid amide.	N/A
716315	The molecule is a non-proteinognic L-alpha-amino acid that is L-phenylalanine in which one of the meta-hydrogens of the phenyl group has been replaced by a 2-fluoro-4,5-dihydro-1H-pyrrole-2-carbonyl group. It is a fluorophenol, a non-proteinogenic L-alpha-amino acid and a member of pyrroles.	N/A
50986247	The molecule is a polyprenylhydroquinone in which the polyprenyl substituent is octaprenyl at C-2; a methoxy group is also present at C-6. It is a polyprenylhydroquinone and a member of hydroquinones.	N/A
12407	The molecule is a long-chain alkane consisting of an unbranched chain of 34 carbon atoms. It has a role as a plant metabolite.	N/A
5312827	The molecule is an (omega-1)-hydroxy fatty acid that is capric acid in which the 9-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 decanoic acid.	N/A
6161490	The molecule is an octadecenoic acid having a double bond at position 11; and which can occur in cis- or trans- configurations. It is an octadecenoic acid and a straight-chain fatty acid. It is a conjugate acid of a vaccenate(1-).	N/A
9576089	The molecule is an L-alpha-amino acid compound having allyl and sulfanylmethyl side-groups. It has a role as an antineoplastic agent. It is a Se-methylsulfonamide and a L-alpha-amino acid. It is a conjugate base of a S-allylsulfinium. It is a conjugate acid of a S-allylsulfanylmethyl-L-sulfanylmethyl-L-sulfanylmethyl-L-sulfanylmethyl-L-serine(1-).	N/A
25243884	The molecule is a flavonoid oxoanion obtained by deprotonation of the 7-hydroxy group of 2'-hydroxydaidzein. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as an anti-inflammatory agent. It is a conjugate base of a 2'-hydroxydaidzein.	N/A
91828241	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 N-acetyl-beta-D-glucosamine residue at the reduciong end is linked (1->6) an L-fucosyl residue, and to the beta-D-mannose residue of which are linked N-acetyl-beta-D-glucosaminyl-(1->2)-[alpha-L-fucosyl-(1->3)]-[alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)]-alpha-D-mannosyl and alpha-L-fucosyl-(1->3)-[alpha-L-fucosyl-(1->2)-beta-D-gal	N/A
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.	N/A
66643700	The molecule is an L-tyrosine derivative that is L-tyrosine sulfate in which the hydrogen at position 3 on the phenyl ring is replaced by a sulfo group. It is a L-tyrosine derivative, a non-proteinogenic L-alpha-amino acid and an aryl sulfate. It is a conjugate acid of a N-sulfo-L-tyrosinate(1-).	N/A
192372	The molecule is a methoxynaphthalene that is 9H-naphthalene substituted by a carboxy group at position 6, a methyl group at position 7 and a 6-methylhepta-1,5-dien-2-yl group at position 2. It has been isolated from the mycelia of Cordyceps sinensis. It has a role as a fungal metabolite. It is a dicarboxylic acid, a diterpenoid and a methoxynaphthalene.	N/A
227	The molecule is an aminobenzoic acid in which the amino group is para to the carboxy group. It has a role as an Escherichia coli metabolite, a plant metabolite and an allergen. It derives from a benzoic acid. It is a conjugate acid of a 2-aminobenzoate.	N/A
6857436	The molecule is a member of the class of chromanols that is (+)-alpha-tocopherol bearing an additional hydroxy substituent at position 13'. It has a role as a human metabolite. It is a chromanol, a member of phenols and a primary alcohol. It derives from a (+)-alpha-tocopherol.	N/A
10747577	The molecule is a myo-inositol pentakisphosphate that consists of 1D-myo-inositol having the five phospho groups located at positions 1, 2, 3, 4 and 5 as well as a diphospho group at position 6. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a myo-inositol.	N/A
6119	The molecule is a branched-chain amino acid that consists of glycine in which one of the hydrogens attached to the alpha-carbon is substituted by an isopropyl group. It has a role as a plant metabolite and a Daphnia magna metabolite. It is a branched-chain amino acid and an alpha-amino acid. It contains an isopropyl group. It is a conjugate base of a valinium. It is a conjugate acid of a valinate.	N/A
176947	The molecule is a monocarboxylic acid that is the 5-hydroxylated metabolite of diclofenac. It has a role as a drug metabolite and an allergen. It is a dichlorobenzene, a monocarboxylic acid, a member of phenols and a secondary amino compound. It derives from a diclofenac.	N/A
13918522	The molecule is a pentacyclic triterpenoid that is olean-12-ene in which the hydrogens at the 3beta and 6beta positions have been replaced by hydroxy groups. Found in the seeds of the downy thorn-apple, Datura innoxia. It has a role as a plant metabolite. It is a pentacyclic triterpenoid and a diol. It derives from a hydride of an oleanane.	N/A
11029802	The molecule is an L-alanine derivative in which one of the methyl hydrogens of L-alanine is replaced by a 5-methyl-1,2-oxazol-3-yl group. It has a role as a bacterial metabolite. It is a member of isoxazoles, a non-proteinogenic L-alpha-amino acid and a L-alanine derivative. It is a tautomer of a L-dopaquinone zwitterion.	N/A
4149208	The molecule is a fatty acid anion 10:0 that is the conjugate base of decanoic acid. It has a role as a human metabolite, a plant metabolite and a Saccharomyces cerevisiae metabolite. It is a medium-chain fatty acid anion, a straight-chain saturated fatty acid anion and a fatty acid anion 10:0. It is a conjugate base of a decanoic acid.	N/A
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 2,4-dichlorophenyl group. It is a dichlorobenzene, an olefinic compound, a secondary alcohol and a member of triazoles.	N/A
121232639	The molecule is a beta-D-galactosyl-(1->1')-N-acylsphinganine in which the acyl group specified is (17Z)-hexacosenoyl. It has a role as a mouse metabolite. It derives from a (17Z)-hexacosenoic acid.	N/A
161359	The molecule is an aryl phosphate that is the N-methyl derivative of tryptamine. It has a role as a human metabolite. It is a member of phenols and an aryl phosphate. It derives from a tryptamine. It is a conjugate acid of a N-methyltryptamine(1-).	N/A
51351663	The molecule is a butan-4-olide having a [1-(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.	N/A
25034673	The molecule is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 3 and 8, a methoxy group at position 2 and a methyl group at position 1. It has been isolated from the bark of Cupania cinerea. It has a role as a plant metabolite. It is a member of xanthones, a member of phenols and an aromatic ether.	N/A
121232669	The molecule is conjugate base of N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]glycinamide. It has a role as a human metabolite. It is a conjugate base of a N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]glycinamide.	N/A
5280551	The molecule is a member of the class of 7-hydroxyisoflavones that is 7-hydroxyisoflavone which is substituted by an additional hydroxy group at the 3' position and a methoxy group at the 4' position. It has a role as a metabolite and an antioxidant. It is a member of 7-hydroxyisoflavones and a member of 4'-methoxyisoflavones. It derives from an isoflavone. It is a conjugate acid of a calycosin(1-).	N/A
122164823	The molecule is a 1-alkyl-2-acyl-3-(3-O-sulfo-beta-D-galactosyl)-sn-glycerol (seminolipid) in which the alkyl and acyl substituents at O-1 and O-2 respectively are pentyl and acetyl. It is a 1-alkyl-2-acyl-3-(3-O-sulfo-beta-D-galactosyl)-sn-glycerol.	N/A
45480569	The molecule is a branched amino tetrasaccharide consisting of N-acetyl-beta-D-glucosamine at the reducing end having 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.	N/A
5281758	The molecule is a member of the class of cinnamaldehydes that is cinnamaldehyde substituted by methoxy groups at positions 3' and 4' respectively. It is a member of cinnamaldehydes and a dimethoxybenzene. It derives from an (E)-cinnamaldehyde.	N/A
25246220	The molecule is dianion of UDP-alpha-D-xylose arising from deprotonation of both free diphosphate OH groups. It has a role as a human metabolite. It is a nucleotide-sugar oxoanion and an UDP-monosaccharide(2-). It is a conjugate base of an UDP-alpha-D-xylose.	N/A
9547521	The molecule is a hydroxycalciol that is calciol with an additional hydroxy group at position C-1 and an acetoxy group at C-18. It has a role as a metabolite. It is a hydroxycalciol, a diol and a member of D3 vitamins.	N/A
9931715	The molecule is a member of the class of butan-4-olides carrying 3,4,5-trimethoxybenzyl and (1,3-benzodioxol-5-yl)methyl substituents at positions 3 and 4 respectively. It has a role as a plant metabolite. It is a lignan, a butan-4-olide, a member of methoxybenzenes and a member of benzodioxoles.	N/A
44256593	The molecule is an O-acyl-L-carnitine that is the O-hexadecanoyl derivative of L-carnitine. It is an O-acyl-L-carnitine and a saturated fatty acyl-L-carnitine.	N/A
138756230	The molecule is a glycoside that consists of a beta-1,3-linked nonaglucan backbone with a beta-1,6-glucodiose branch at the 6-O-position of the nonaglucan central sugar unit and with a 2-azidoethoxy moiety at the reducing-end anomeric centre. It is a glycoside and an azide. 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-G	N/A
132274128	The molecule is a branched amino oligosaccharide that is a nonadecasaccharide derivative consisting of 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 are linked linked (1->3) and (1->6) two N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->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-mannos	N/A
4075158	The molecule is a fatty acid anion 10:0 that is the conjugate base of myristic acid. It has a role as a human metabolite, a plant metabolite and a Saccharomyces cerevisiae metabolite. It is a long-chain fatty acid anion, a straight-chain saturated fatty acid anion and a fatty acid anion 10:0. It is a conjugate base of a myristic acid.	N/A
309	The molecule is a tricarboxylic acid that is glutaric acid in which one of the beta-hydrogens is substituted by a carboxy group. It is a conjugate acid of a tricarballylate.	N/A
17592	The molecule is a carbamate ester that consists of 2,3,5-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 2,3,5-trimethylphenol.	N/A
25171912	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 (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.	N/A
91858192	The molecule is an amino trisaccharide that is D-mannopyranose in which the hydroxy groups at positions 2 and 3 have each been converted into the corresponding 2-acetamido-2-deoxy-beta-D-glucopyranosyl derivatives. It is an amino trisaccharide and a member of acetamides. It derives from a beta-D-GlcpNAc-(1->3)-D-Manp, a N-acetyl-beta-D-glucosamine and a D-mannopyranose.	N/A
900	The molecule is a phosphoacetamide that is a phosphoenol derivative of a glycyl group. It has a role as a bacterial metabolite. It is a phosphoacetamide and a member of acetamides. It derives from a glycylglycerol. It is a conjugate acid of a N-acetylglycyl-1-(phosphonatooxy)acetamide(2-).	N/A
50897	The molecule is a butyl ester resulting from the formal condensation of the carboxy group of 2-(4-[5-(trifluoromethyl)pyridin-2-yl]oxyphenoxy)propanoic acid with the hydroxy group of 4-[5-(trifluoromethyl)pyridin-2-yl]oxyphenoxy)propanoic acid. It is an aromatic ether, a member of pyridines, a butyl ester, a member of pyridines, an organofluorine compound and a butyl ester.	N/A
5283662	The molecule is a 3beta-sterol having double bonds in the 5- and 7-positions and a methylene group at position 24. It has a role as a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is a 3beta-sterol and a Delta(5),Delta(7)-sterol. It derives from a 5alpha-ergostane.	N/A
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-2-yl group. It is an alpha,beta-unsaturated monocarboxylic acid and a member of indoles. It derives from an acrylic acid.	N/A
439436	The molecule is the N-methyl derivative of ethanolamine phosphate. It has a role as an Escherichia coli metabolite. It is a N-methyl-amino acid and a member of ethanolamines. It is a conjugate acid of a N-methylethanolamine phosphate(1-).	N/A
5282409	The molecule is the maleic acid salt of 2-(4-chlorobenzyl)-2-(dimethylamino)ethanol. It is a H1-receptor antagonist used for the treatment of glaucoma, hypertension, angina pectoris and ocular hypertension. It has a role as a H1-receptor antagonist, an antihypertensive agent, an anti-arrhythmia drug and an antiglaucoma drug. It contains a maleate(1+).	N/A
11757884	The molecule is a steroid glucosiduronic acid that is calcitriol 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 calcitriol. It is a conjugate acid of a calcitriol 25-O-(beta-D-glucuronate).	N/A
92827	The molecule is a C21-steroid that is pregn-4-ene substituted by oxo groups at position 3 and 20 and hydroxy groups at positions 16 and 17. It has a role as a progestin. It is a 20-oxo steroid, a 16alpha-hydroxy steroid, a 17-hydroxy steroid, a C21-steroid, a 3-oxo-Delta(4) steroid and a tertiary alpha-hydroxy ketone. It derives from a hydride of a pregnane.	N/A
86289836	The molecule is an (omega-1)-hydroxy fatty acid that is (14R)-14-hydroxypentadecanoic 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 (14R)-14-hydroxypentadecanoic acid.	N/A
16115401	The molecule is an 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-oxazoles and a member of 1,3-thiazoles.	N/A
25244784	The molecule is an icosatetraenoate that is the conjugate base of (5Z,8Z,11Z,14Z,17Z)-icosatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (5Z,8Z,11Z,14Z,17Z)-icosatetraenoic acid.	N/A
10473054	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 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, an antimicrobial agent and an antineoplastic agent. It is a polyphenol, a carbopolycyclic compound and a member of p-quinones.	N/A
11339376	The molecule is the hydroxypolyether that is tetratriacontaethylene glycol in which one of the hydroxy groups is substituted by methoxy. It derives from a tetratriacontaethylene glycol.	N/A
148386	The molecule is a phthalic acid monoester resulting from the formal condensation of one of the carboxy gruops of phthalic acid with the hydroxy group of 3-(hydroxymethyl)heptanoic acid. It has a role as a human urinary metabolite and a human xenobiotic metabolite. It is a phthalic acid monoester and a dicarboxylic acid.	N/A
50906608	The molecule is an aminoglycoside composed of glucose deoxygenated at C-4 and C-6 and having benzyloxycarbonyl (Z)-protected aminoethyl, methyl and 3-hydroxy-3-methylbutanamido substituents at positions 1, 2 and 4, respectively. It is an aminoglycoside and a carbohydrate acid derivative.	N/A
3246853	The molecule is a prostanoid that is prostaglandin E2 in which the acyclic hydroxy group has been oxidised to the corresponding ketone, the methyl group has been oxidised to the corresponding carboxylic acid and the 6-carboxyhexenyl group has been oxidatively cleaved to a 2-carboxyethyl group. It is the major urinary metabolite of prostaglandin E2. It has a role as a metabolite. It is a prostanoid, a cyclic ketone, a diketone, a secondary alcohol and an oxo dicarboxylic acid.	N/A
71464674	The molecule is a tetrapeptide comprising (2S,3R)-3-amino-2-hydroxy-5-methylhexanoyl, L-valyl, L-valyl and L-aspartic acid units joined in sequence It has a role as a protease inhibitor and an EC 3.4.11.* (aminopeptidase) inhibitor.	N/A
56601862	The molecule is a triterpenoid saponin that is olean-12-ene attached to hydroxy groups at positions 3 and 23, oxo groups at positions 1 and 28 and a beta-D-glucopyranosyloxy group at position 28. It has been isolated from the leaves and twigs of Juglans sinensis. It has a role as a plant metabolite. It is a triterpenoid saponin, a carboxylic ester, a monosaccharide derivative, a pentacyclic triterpenoid, a beta-D-glucoside and a cyclic terpene ketone. It derives from a hydride of an oleanane.	N/A
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-).	N/A
25217850	The molecule is a tripeptide composed of L-asparagine, L-glutamine and L-arginine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-asparagine, a L-glutamine and a L-arginine.	N/A
11236201	The molecule is a carbobicyclic compound that is 4-(methylsulfonyl)benzo[h]chromene-3,5-dione in which the hydrogens at position 2 are replaced by a methyl and a 4-chlorobenzoyl group. It is an inhibitor of various type III tyrosine kinases, PDGFRalpha/beta and FLT3, and is used (as the camsylate salt) for treatment of various cancers. It has a role as an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor, an antineoplastic agent and an apoptosis inducer. It is a sulfone, a member of monochlorobenzenes, a member of phenylureas, a carbobicyclic compound and an enone. It is a conjugate acid of a methyl sulfone(1-).	N/A
46907870	The molecule is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at positions 1 and 2 are specified as octadecanoyl and nonanoyl respectively. It derives from an octadecanoic acid and a nonanoic acid.	N/A
10241	The molecule is a cyclic beta-diketone consisting of indane-1,3-dione having a 4-oxo substituent. It has a role as an anticoagulant and a vitamin K antagonist. It is a beta-diketone and an aromatic ketone. It derives from a hydride of an indane.	N/A
53262299	The molecule is a nucleotide-sugar oxoanion that is the conjugate base of UDP-2-acetamido-4-amino-2,4,6-trideoxy-alpha-D-glucose, arising from deprotonation of the carboxy and diphosphate groups and protonation of the amino group; major species at pH 7.3. It is a conjugate base of an UDP-2-acetamido-4-amino-2,4,6-trideoxy-alpha-D-glucose. It is a conjugate acid of an UDP-2-acetamido-4-azaniumyl-2,4,6-trideoxy-alpha-D-glucose(2-).	N/A
442431	The molecule is a disaccharide derivative that consists of eriodictyol substituted by a 6-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage. It has a role as an antioxidant. It is a disaccharide derivative, a member of 3'-hydroxyflavanones, a trihydroxyflavanone, a flavanone glycoside, a member of 4'-hydroxyflavanones and a rutinoside. It derives from an eriodictyol.	N/A
5364778	The molecule is a fatty acid ethyl ester obtained by the formal condensation of trans-2-decenoic acid with ethanol. It has a role as a metabolite. It derives from a trans-2-decenoic acid.	N/A
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.	N/A
102571772	The molecule is an icosanoid anion that is the conjugate base of 11(R)-HEPE arising from deprotonation of the carboxylic acid group; major species at pH 7.3. It has a role as an algal metabolite, a human xenobiotic metabolite and an anti-inflammatory agent. It is an icosanoid anion, a long-chain fatty acid anion, a HEPE(1-) and a hydroxy polyunsaturated fatty acid anion. It is a conjugate base of an 11(R)-HEPE.	N/A
19099096	The molecule is a wax ester obtained by the formal condensation of palmityl alcohol with stearic acid. It is a wax ester and an octadecanoate ester. It derives from a hexadecan-1-ol.	N/A
441490	The molecule is a dialkyl ketone that is hentriacontane in which the hydrogens at position 16 are replaced by an oxo group. It has a role as a metabolite and an anticonvulsant. It derives from a hydride of a hentriacontane.	N/A
10507084	The molecule is a glycosylglucose derivative that consists of 6-sulfated beta-D-glucose having a 6-sulfated beta-D-galactosyl residue attached at position 4. It has a role as an epitope. It is an oligosaccharide sulfate and a glycosylglucose derivative.	N/A
70788977	The molecule is a linear amino trisaccharide consisting of an alpha-sialyl residue linked (2->6) to an O-6-sulfated beta-D-galactosyl residue that in turn is linked (1->4) to an N-acetyl-beta-D-glucosaminyl residue at the reducing end. It has a role as an epitope. It is an amino trisaccharide, a glucosamine oligosaccharide and an oligosaccharide sulfate.	N/A
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 GD2. It is an amino pentasaccharide, an amino oligosaccharide and a beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-D-Glc.	N/A
24889972	The molecule is a tripeptide composed of L-lysine, L-tyrosine and L-aspartic acid joined in sequence by peptide linkages. It derives from a L-lysine, a L-tyrosine and a L-aspartic acid.	N/A
25058784	The molecule is a chondramide that is chondramide C in which the pro-S 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.	N/A
5460350	The molecule is a dihydroxy monocarboxylic acid anion that is the conjugate base of (2,6-dihydroxyphenyl)acetic (homogentisic) acid, arising from deprotonation of the carboxy group. It has a role as a human metabolite and a plant metabolite. It derives from an acetate. It is a conjugate base of a homogentisic acid.	N/A
441257	The molecule is an isoquinoline alkaloid consisting of beta-D-glucose having a (2S,3R,4S)-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 deacetylipecoside(1+).	N/A
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.	N/A
25201364	The molecule is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of scutellarin. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a scutellarin.	N/A
4478249	The molecule is a member of the class of MOPS that is morpholine substituted by a 3-sulfonatopropyl group at the nitrogen atom. It is a conjugate acid of a 3-(N-morpholino)propanesulfonate. It is a tautomer of a 3-(N-morpholino)propanesulfonic acid.	N/A
439357	The molecule is a D-galactopyranose having beta-configuration at the anomeric centre. It has a role as an epitope and a mouse metabolite. It is an enantiomer of a beta-L-galactose.	N/A
3083016	The molecule is an oligopeptide comprising of nine 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 is a potent histamine releaser and may serve as an inflammatory mediator. It has a role as a human metabolite and a histamine releasing agent. It is a conjugate base of a kinetensin(2+).	N/A
439460	The molecule is a non-proteinogenic L-alpha-amino acid that is L-lysine substituted at position 3 by a methyl group. It is a non-proteinogenic L-alpha-amino acid and a L-lysine derivative.	N/A
91859299	The molecule is a glycosylglucose consisting of alpha-L-fucopyranose and alpha-D-glucopyranose residues joined in sequence by a (1->4) glycosidic bond. It derives from an alpha-L-fucose and an alpha-D-glucose.	N/A
65728	The molecule is a cholestanoid consisting of cholestane having a double bond at the 5,6-position as well as a 3beta-hydroxy group. It has a role as a human metabolite, a mouse metabolite, a Daphnia galeata metabolite and an algal metabolite. It is a 3beta-sterol, a cholestanoid, a C27-steroid and a 3beta-hydroxy-Delta(5)-steroid.	N/A
447715	The molecule is a steroid acid that is 5alpha-androstane-3beta,17beta-diol substituted by a hydroxy group at position 17. It is a steroid acid, a 3-hydroxy steroid, a 7alpha-hydroxy steroid and a hydroxy monocarboxylic acid. It derives from a 5alpha-androstane-3beta,17beta-diol. It is a conjugate acid of a 5alpha-androstane-3beta,17beta-diol 17-O-(beta-D-glucuronide)(1-).	N/A
656671	The molecule is an inorganic sodium salt that is the disodium salt of dithionous acid. It has a role as a reducing agent and a bleaching agent. It contains a dithionite(2-).	N/A
4711697	The molecule is a member of the class of oxindoles that is 5-chloro-oxindole in which the methylene hydrogens at position 3 have been replaced by an N-(2-carboxyphenyl)rhodanin-5-ylidene group. It has a role as an antineoplastic agent. It is a member of oxindoles, an organochlorine compound, a ketone and a monocarboxylic acid. It derives from a 3-methyleneoxindole and a rhodanine.	N/A
52921608	The molecule is an amino trisaccharide that consists of a galactose residue attached by a beta-(1->3)-linkage to an N-acetylglucosamine residue, that is in turn attached to a second galactose by a beta-(1->6)-linkage. It is an amino trisaccharide and a glucosamine oligosaccharide.	N/A
71464583	The molecule is a dipeptide that is the N(6)-[(3S)-3-amino-2-carboxyethyl] derivative of L-lysine. It has a role as a metabolite. It is a dipeptide and a L-lysine derivative. It derives from a LL-2,6-diaminopimelic acid.	N/A
5280533	The molecule is an alpha,beta-unsaturated monocarboxylic acid that is (2E,4E)-7-methyl-2,4-octadienoic acid carrying hydroxy and oxo substituents at positions 2 and 6 respectively. It is an alpha,beta-unsaturated monocarboxylic acid, a 2-hydroxy monocarboxylic acid and a 6-oxo monocarboxylic acid. It is a conjugate acid of a (2E,4E)-2-hydroxy-7-methyl-6-oxo-2,4-octadienoate.	N/A
53714398	The molecule is a purine ribonucleoside 5'-monophosphate that is adenosine 5'-monophosphate in which one of the hydroxy groups of the phosphate has been condensed with the carboxylic acid group of L-serine. It is a purine ribonucleoside 5'-monophosphate and a L-serine derivative. It derives from an adenosine 5'-monophosphate. It is a conjugate acid of a L-seryl-AMP(1-).	N/A
8328	The molecule is a dihydroxyanthraquinone that is anthracene-9,10-dione substituted by hydroxy groups at positions 1 and 8. It has a role as an apoptosis inducer and a plant metabolite.	N/A
7913	The molecule is a member of the class of ureas that is urea substituted by an aminomethyl group at the nitrogen atom. It is a conjugate base of a N-(ammoniomethyl)urea.	N/A
69435	The molecule is the D-enantiomer of threonine. It has a role as a Saccharomyces cerevisiae 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.	N/A
11966252	The molecule is an oxo dicarboxylic acid that is 3,4-dioxooct-2-enedioic acid substituted at position 2 by a chloro group. It is an oxo dicarboxylic acid and an organochlorine compound. It is a conjugate acid of a 2-chloro-3-oxoadipate(2-).	N/A
154234	The molecule is a hydrate that is the trihydrate form of peramivir. 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 an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor and an antiviral drug.	N/A
85782	The molecule is a 2-hydroxy monocarboxylic acid and a member of catechols. It derives from a rac-lactic acid. It is a conjugate acid of a 3-(3,4-dihydroxyphenyl)lactate.	N/A
44567151	The molecule is a triterpenoid that is (2S)-1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-ol substituted by methyl groups at the 1, 1, 4a, and 6 positions and substituted at position 5 by a 2-[(4aR,8aR)-2,4a,7,7-tetramethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethyl group. It is a triterpenoid, a secondary alcohol and a member of octahydronaphthalenes.	N/A
2126	The molecule is a dicarboxylic acid monoamide resulting from the condensation of one of the carboxy groups of terephthalic acid with the amino group of 5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-amine. It has a role as an antineoplastic agent and a retinoic acid receptor alpha/beta agonist. It is a member of tetralins, a retinoid and a dicarboxylic acid monoamide. It derives from a 4-carbamoylbenzoic acid and a terephthalic acid.	N/A
3330960	The molecule is an organophosphate oxoanion resulting from the protons from the phosphate group and the protonation of the tertiary amino group of choline phosphate. The major species at pH 7.3. It is a conjugate base of a choline phosphate.	N/A
53952360	The molecule is a sulfone that is diphenyl sulfone in which both of the para hydrogens have been replaced by hydroxy groups. It has a role as a metabolite and an endocrine disruptor. It is a sulfone and a bisphenol. It derives from a diphenyl sulfone.	N/A
21117695	The molecule is a steroid sulfate oxoanion that is the conjugate base of cortisol sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a cortisol sulfate.	N/A
52923465	The molecule is a phosphatidylcholine 42:0 in which the acyl groups specified at positions 1 and 2 are tetracosanoyl and octadecanoyl respectively. It derives from an octadecanoic acid and a tetracosanoic acid.	N/A
164950	The molecule is a member of the class of pterocarpans that is 3-hydroxyptercarpan with a methoxy substituent at position 9. It has a role as a phytoalexin.	N/A
10312147	The molecule is an anthocyanidin 3-O-beta-D-sambubioside having delphinidin as the anthocyanidin component. It has a role as a metabolite and an apoptosis inducer. It derives from a delphinidin.	N/A
8189	The molecule is a polyether that is the dimethyl ether derivative of diethylene glycol. It has a role as a solvent, a xenobiotic and an environmental contaminant. It derives from a diethylene glycol.	N/A
5283265	The molecule is a long-chain primary fatty alcohol that is tridecan-1-ol substituted a methyl group at position 12. It derives from a hydride of a tridecane.	N/A
71464690	The molecule is a tripeptide compound consisting of glutamic acid attached via its side chain to the N-terminus of cysteinylglycine. It has a role as a skin lightening agent, a human metabolite, an Escherichia coli metabolite, a mouse metabolite, an antioxidant and a cofactor. It is a tripeptide, a thiol and a L-cysteine derivative. It is a conjugate acid of a glutathionate(1-).	N/A
70678600	The molecule is an inositol phosphomannosylinositol phosphoceramide compound having a tetracosanoyl group attached to the ceramide nitrogen, with no hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 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(d18:0/2-OH-24:0). It is a conjugate acid of an Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(d18:0/2-OH-24:0)(2-).	N/A
443879	The molecule is a tertiary alcohol that is butan-2-ol substituted by a 4-methylphenyl group at position 2, a methyl group at position 3 and a phenyl group at position 4. Isolated from the culture broth of the fungus Beauveria bassiana, it acts as a platelet aggregation inhibitor. It has a role as a metabolite, an antimicrobial agent and a platelet aggregation inhibitor. It is a member of phenols and a tertiary alcohol.	N/A
86583455	The molecule is a 2-hydroxy fatty acid that is the 2-hydroxy derivative of (14Z,17Z,20Z,23Z,26Z)-2-hydroxydotriacontapentaenoic acid. It is a 2-hydroxy fatty acid, a 3-hydroxy fatty acid, an unsaturated fatty acid and an ultra-long-chain fatty acid. It derives from a (14Z,17Z,20Z,23Z,26Z)-2-hydroxydotriacontapentaenoic acid. It is a conjugate acid of a 2-hydroxy(14Z,17Z,20Z,23Z,26Z)-2-hydroxydotriacontapentaenoate.	N/A
24414	The molecule is a metal sulfate in which the metal is beryllium (in the +2 oxidation state) and the ratio of beryllium to sulfate is 1:1. It has a role as an allergen. It contains a beryllium(2+).	N/A
5281875	The molecule is a member of the class of pyrazoles that is cyenopyrafen in which the pivalate ester group has been hydrolysed to give the corresponding enol. It is the active acaricide of the proacaricide cyenopyrafen. It has a role as an agrochemical and an acaricide. It is a pyrazole insecticide, an organofluorine acaricide, an enol, a member of pyrazoles, a member of piperidines, an enol and a member of phenylureas.	N/A
25203408	The molecule is conjugate base of S-sulfolactic acid. It is a conjugate base of a S-sulfolactic acid.	N/A
5280453	The molecule is a hydroxycalciol that is calciol in which the hydrogen at position 25 has been replaced by a hydroxy group. A prehormone resulting from the oxidation of calciol in the liver, it is further hydroxylated in the kidney to give calcitriol, the active form of vitamin D3. It has a role as a bone density conservation agent, a nutraceutical, a vitamin, a metabolite, a human metabolite and a mouse metabolite. It is a hydroxycalciol, a member of D3 vitamins and a diol.	N/A
6436246	The molecule is a member of the class of benzofurans that is 1-benzofuran substituted by a 2-methylbut-2-enoyl group at position 2 and a [(2Z)-3-(furan-2-yl)prop-2-enoyl]oxy group at position 5. Isolated from the heartwood of Pterocarpus marsupium, it exhibits antihyperglycemic and antihyperlipidemic activities. It has a role as a metabolite, a hypoglycemic agent and an antilipemic drug. It is a member of benzofurans, a gamma-lactone, an enoate ester and a member of furans.	N/A
121935	The molecule is an oxysterol that is cholesterol substituted by hydroxy groups at positions 17 and 20 (the 20R-stereoisomer). It has a role as a human metabolite and a mouse metabolite. It is a 17alpha-hydroxy steroid, a 20-hydroxy steroid, an oxysterol and a 3beta-hydroxy-Delta(5)-steroid. It derives from a cholesterol.	N/A
5460809	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-tyrosinate(1-). It is an enantiomer of a L-tyrosinate(1-).	N/A
70678694	The molecule is a mannosylinositol phosphorylceramide(1-) having a hexaacosanoyl group amide-linked to a C18 sphinganine base, with no hydroxylation at C-4 of the long-chain base or on the C26 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(d18:0/26:0).	N/A
71581184	The molecule is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 18 carbons and 0 double bonds. It is a N-acyl-15-methylhexadecaphytosphingosine and a N-(very-long-chain fatty acyl)-sphingoid base. It derives from a 15-methylhexadecaphytosphingosine.	N/A
25135703	The molecule is a member of the class of bianthracenes resulting from the oxidative dimerisation of emodin between position 4 of one molecule and position 5 of the other. It derives from an emodin.	N/A
131801208	The molecule is a disaccharide derivative consisting of a beta-D-glucosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-3 an alpha-L-rhamnosyl residue. It is a disaccharide derivative and a glycoside.	N/A
10461	The molecule is a chloroalkane that is propane in which a hydrogen from each of the terminal methyl groups has been replaced by a chlorine. It has a role as an environmental contaminant and a nematicide. It is a chloroalkane and a chlorohydrocarbon.	N/A
5460232	The molecule is a gamma-amino acid anion that is the conjugate base ofgamma-aminobutyric acid, gamma-aminobutyric acid and gamma-aminobutyric acid arising from deprotonation of the carboxy group. It is a conjugate base of a gamma-aminobutyric acid gamma-aminobutyric acid gamma-aminobutyric acid gamma-aminobutyric acid gamma-aminobutyric acid gamma-aminobutyric acid zwitterion.	N/A
11067734	The molecule is an organic heterotetracyclic compound that is 5,6,6a,7,8,9,10,10a-octahydroindeno[2,1-b]indole which is substituted at positions 6, 6, and 9 by methyl groups, and at positions 8, 9, and 10 by chlorine, vinyl, and isocyano groups respectively (the 6aS,8R,9S,10R,10aS stereoisomer). It is an indole alkaloid produced by the Stigonematales genus of cyanobacteria. It has a role as a bacterial metabolite. It is an isocyanide, an organic heterotetracyclic compound, an olefinic compound, an organochlorine compound and a fischerindole alkaloid.	N/A
637039	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.	N/A
10058450	The molecule is a glycosylrhamnose that is D-rhamnose in which the hydroxy group at position 3 has been converted into the corresponding alpha-L-rhamnosyl derivative. It is a glycosylrhamnose and an alpha-L-rhamnoside.	N/A
71296192	The molecule is a linear amino tetrasaccharide consisting of N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl and N-acetyl-beta-D-glucosamine residues linked sequentially (2->3), (1->4) and (1->6). It is an amino tetrasaccharide, a glucosamine oligosaccharide and a galactosamine oligosaccharide.	N/A
91666370	The molecule is an N-acyllysophosphatidylethanolamine in which the N- and O-acyl groups are specified as hexadecanoyl (palmitoyl). It derives from a hexadecanoic acid. It is a conjugate acid of a N-hexadecanoyl-1,2-dihexadecanoyl-sn-glycero-3-phosphoethanolamine(1-).	N/A
9555	The molecule is a fluoroalkanoic acid that is nonanoic acid in which all of the hydrogens in the alkyl chain are replaced by fluorines. It has a role as a persistent organic pollutant, a xenobiotic and a surfactant. It derives from a nonanoic acid.	N/A
138756162	The molecule is an (omega-1)-hydroxy-long-chain fatty acid anion resulting from the deprotonation of the carboxy group of (9Z,12Z)-octadeca-9,12-dienoic acid. The major species at pH 7.3. It is an (omega-1)-hydroxy-long-chain fatty acid anion and a hydroxy polyunsaturated fatty acid anion. It is a conjugate base of a (9Z,12Z)-octadeca-9,12-dienoic acid.	N/A
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-tyrosinate(1-). It is an enantiomer of a L-tyrosinate(1-).	N/A
92475873	The molecule is an enamide obtained by formal condensation of the carboxy group of trans-cinnamic acid with the secondary amino group of (2S,5R)-1,2,5-trimethylpiperazine. It has a role as an Aspergillus metabolite. It is a N-acylpiperazine, a N-alkylpiperazine, an alkaloid, an enamide and a tertiary carboxamide. It derives from a trans-cinnamic acid.	N/A
90659825	The molecule is a N-acyl-beta-D-galactosylsphingosine in which the acyl group is (15Z)-tetracosenoyl. It has a role as a mouse metabolite. It derives from a (15Z)-tetracosenoic acid.	N/A
3611	The molecule is a pyranone that is 4H-pyran-2-one substituted by a hydroxy group at position 4 and a 2-methylpropyl group at position 6. It has been isolated from the fungus Aspergillus oryzae. It has a role as a NF-kappaB inhibitor, an Aspergillus metabolite, a skin lightening agent, an EC 1.10.3.1 (catechol oxidase) inhibitor, an EC 1.10.3.2 (laccase) inhibitor, an EC 1.13.11.24 (quercetin 2,3-dioxygenase) inhibitor, an EC 1.14.18.1 (tyrosinase) inhibitor and an EC 1.4.3.3 (D-amino-acid oxidase) inhibitor. It is an enol, a primary alcohol and a member of 4-pyranones. It derives from a hydride of a 4H-pyran.	N/A
52921886	The molecule is a C20 hydroxy fatty acid obtained by formal hydrogenation across the 13,-14-double bond of 15-oxolipoxin A4. It has a role as a human metabolite. It is an oxo fatty acid, a long-chain fatty acid, a trienoic fatty acid, an icosanoid and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a 13,14-dihydro-15-oxolipoxin A4(1-).	N/A
57379345	The molecule is a member of the class of phenylureas that is urea in which one of the nitrogens is substituted by a 2-chloro-5-(methylsulfonyl)phenyl group, while the other is substituted by a p-(3-methylpiperidin-2-yl)phenyl group. It has a role as a vascular endothelial growth factor receptor antagonist. It is a member of phenylureas, a sulfonamide, a member of piperidines, an aromatic ether, a member of monochlorobenzenes and a sulfone.	N/A
53440779	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 6, chloro groups at positions 2, 4 and 5 and a methoxy 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, a polyphenol and an organochlorine compound.	N/A
14392217	The molecule is an organic heterooctacyclic compound that is 1H,1'H-2,2'-biindole in which the nitrogens have undergone formal oxidative coupling to positions 2 and 5 of methyl (3R)-3-methoxy-2-methyltetrahydrofuran-3-carboxylate (the 2S,3R,5R product), and in which the 3 and 3' positions of the biindole moiety have also undergone formal oxidative coupling to positions 3 and 4 of 1-methyl-1,5-dihydro-2H-pyrrol-2-one. It has a role as an EC 2.7.11.12 (cGMP-dependent protein kinase) inhibitor. It is a gamma-lactam, an organic heterooctacyclic compound, a methyl ester, a hemiaminal and an indolocarbazole.	N/A
70678957	The molecule is a branched tetrasaccharide consisting of beta-D-galactose having an alpha-L-fucosyl residue at the 2-position and an alpha-D-galactosyl residue at the 3-position. It has a role as an epitope.	N/A
45105206	The molecule is a docosanoid that is (7Z,10Z,14E,16Z,19Z)-docosapentaenoic acid carrying an oxo substituent at position 14. An intermediate of specialised proresolving mediators. It has a role as a human xenobiotic metabolite. It is an enone, a docosanoid and an oxo fatty acid. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It is a conjugate acid of a (7Z,10Z,14E,16Z,19Z)-14-oxodocosapentaenoate.	N/A
52950912	The molecule is a triterpenoid saponin that is 28-O-beta-D-glucopyranosyl derivative of 23-hydroxyursolic 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 carboxylic ester, a beta-D-glucoside, a monosaccharide derivative and a triterpenoid saponin. It derives from a 23-hydroxyursolic acid. It derives from a hydride of an ursane.	N/A
6584	The molecule is a carbonate ester that is carbonic acid in which both hydrogens are replaced by methyl groups. A flammable, colourless liquid (m.p. 2-4°C, b.p. 90°C) with a characterstic ester-like odour, it is used as a 'green' methylating agent and as a solvent. It has a role as a solvent and a reagent.	N/A
72193640	The molecule is a quercetin O-glycoside that is quercetin attached to a beta-L-rhamnofuranosyl moiety at position 3 via a glycosidic linkage. It has a role as a metabolite. It is a monosaccharide derivative, a tetrahydroxyflavone, a beta-L-rhamnoside, a quercetin O-glycoside and a member of flavonols. It derives from a beta-L-rhamnofuranose.	N/A
66762	The molecule is a member of the class of aminopyrimidine with the amino group at position 4 with additional methyl and formamidomethyl substituents at positions 2 and 5 respectively. It has a role as a bacterial xenobiotic metabolite. It is an aminopyrimidine and a member of formamides.	N/A
49792034	The molecule is an inositol phosphomannosylinositol phosphoceramide compound having an inositol 1-phosphoryl group linked to the mannose residue (at the 6-position) and a hexacosanoyl group amide-linked to a C18 phytosphingosine base, with no hydroxylation of the C26 very-long-chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a Man-1-2-Ins-1-P-Cer(t18:0/26:0). It is a conjugate acid of an Ins-1-P-6-Man-1-2-Ins-1-P-Cer(t18:0/26:0)(2-).	N/A
68486	The molecule is a member of the class of coumarins that is umbelliferone in which the phenolic hydrogen has been replaced by a methyl group. Ii is isolated from several edible fruits and vegetables and exhibits a variety of therapeutic properties. It has a role as a plant metabolite, an antineoplastic agent, an apoptosis inducer, a dopaminergic agent, a neuroprotective agent, an antihypertensive agent, a gamma-secretase modulator, a vulnerary, an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor, a PPARalpha agonist, a gastrointestinal drug, a matrix metalloproteinase inhibitor, an antioxidant and a hepatoprotective agent. It is a member of coumarins and an aromatic ether. It derives from an umbelliferone.	N/A
71464601	The molecule is a sulfone resulting from the oxidation of the sulfur attached to one of the phenyl groups of GW 501516. 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 sulfone 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.	N/A
134160277	The molecule is a tetrasaccharide derivative consisting of a beta-D-glucosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-3 a beta-D-glucosyl-(1->3)-6-deoxy-alpha-L-talosyl disaccharide unit. It is a tetrasaccharide derivative and a glycoside.	N/A
121225531	The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate and diphosphate functions of 4-O-[di(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-[di(2R)-1-glycerylphosphono]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphate.	N/A
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.	N/A
45266902	The molecule is a sulfonamide obtained by formal condensation of the sulfo group of 5-(dimethylamino)-naphthalene-1-sulfonic acid with the amino group of 4-nitrosobenzylamine. It has a role as a hapten and an allergen. It is a sulfonamide and a nitroso compound.	N/A
91857585	The molecule is an aminotetrasaccharide consisting of alpha-fucosyl, N-acetyl-beta-galactosaminyl, N-acetyl-beta-glucosaminyl and alpha-galactose residues joined in a linear sequence. It has a role as an epitope.	N/A
7855	The molecule is a 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. It is a volatile organic compound and an aliphatic nitrile.	N/A
126456451	The molecule is an oligosaccharide derivative that is a tridecasaccharide derivative, the oligosaccharide portion of the Proteus penneri strain 25 lipopolysaccharide (LPS) core region.	N/A
5497123	The molecule is a hydroperoxyoctadecatrienoic acid, obtained by the formal substitution of a hydrogen at position 11 of (9Z,12Z,15Z)-octadecatrienoic acid by a hydroperoxy group (the 11R-stereoisomer). It derives from an alpha-linolenic acid. It is a conjugate acid of a (9Z,11R,12Z,15Z)-11-hydroperoxyoctadecatrienoate.	N/A
92946	The molecule is a dipeptide formed from L-alanyl and L-tyrosine residues. It has a role as a metabolite. It is a tautomer of an Ala-Tyr-L-Phe zwitterion.	N/A
53322523	The molecule is a member of the class of chromones that is chromone substituted by a hydroxy group at position 5, a methoxy group at position 7 and a methyl group at position 2. It has been isolated from Pisonia aculeata. It has a role as a plant metabolite. It is a member of chromones, a member of phenols and an aromatic ether. It derives from a chromone.	N/A
44263323	The molecule is a cholestanoid that is lathosterone bearing an alpha-methyl substituent at position 4. It derives from a hydride of a 5alpha-cholestane.	N/A
126456515	The molecule is a fatty acid ester obtained by formal condensation of the carboxy group of oleic acid with the hydroxy group of 9-hydroxyoctadecanoic acid. It is a fatty acid ester and a monocarboxylic acid. It derives from an oleic acid and a 9-hydroxyoctadecanoic acid. It is a conjugate acid of a 9-[(9Z)-octadecenoyloxy]octadecanoate.	N/A
11671902	The molecule is a polypeptide derived from a marine metabolite that exhibits antineoplastic properties. It has a role as an antineoplastic agent and a marine metabolite.	N/A
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 capryl. It is a 1-alkyl-2-acetyl-3-acyl-sn-glycerol and a decanoate ester. It derives from a 1-O-palmityl-2-acetyl-sn-glycerol.	N/A
6375	The molecule is a pseudohalide anion and an organonitrogen compound. It has a role as a human metabolite. It is a conjugate base of an isocyanic acid and a cyanic acid.	N/A
91865747	The molecule is a triacyl-sn-glycerol in which the 1-acyl group is tetradecanoyl while the 2- and 3-acyl groups are hexadecanoyl. It has a role as a human blood serum metabolite. It is a triacyl-sn-glycerol and a triacylglycerol 46:0. It derives from a tetradecanoic acid and a hexadecanoic acid.	N/A
45266613	The molecule is an acyl-CoA(4-) that is the tetranion of pentanoyl-CoA, arising from deprotonation of phosphate and diphosphate functions. It is an acyl-CoA(4-) and a short chain fatty acyl-CoA(4-). It is a conjugate base of a pentanoyl-CoA.	N/A
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.	N/A
5282609	The molecule is a methyl-branched fatty acid that is triacontanoic acid (melissic acid) substituted by a methyl group at position 28. It is a branched-chain saturated fatty acid, a methyl-branched fatty acid and an ultra-long-chain fatty acid. It derives from a triacontanoic acid.	N/A
5329102	The molecule is an oxindole that is 5-fluoro-oxindole in which the two hydrogens at position 3 are replaced by a (3Z)-pent-3-en-1-ylidene group. It has a role as an antineoplastic agent. It is an enamide, a member of oxindoles, a member of pyrroles, a member of monofluorobenzenes and a tertiary amino compound. It derives from a 3-methyleneoxindole and a rhodole.	N/A
5460285	The molecule is a tricarboxylic acid trianion resulting from the removal of a proton from each of the carboxy groups of tricarballylic acid. It is a conjugate base of a tricarballylic acid.	N/A
57379018	The molecule is a hydrochloride obtained by combining the free base of acridine red 3B with one molar equivalent of hydrogen chloride. Used for staining RNA in conjunction with malachite green. It has a role as a histological dye. It contains an acridine red 3B(1+).	N/A
5284389	The molecule is an enoate ester obtained by formal condensation of the carboxy group of trans-dec-2-enoic acid with the phenolic hydroxy group of nonanol. It is a member of phenols and an enoate ester. It derives from a nonanol.	N/A
6536774	The molecule is a cephalosporin carboxylic acid anion having a 7beta-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino side-chain, formed by proton loss from the carboxy group of the cephalosporin cefotaxime. It is a conjugate base of a cefotaxime.	N/A
25164000	The molecule is a member of the class of azabicycloalkanes that is 1-azabicyclo[3.2.0]heptan-7-one substituted at position 3 by a thioxo group. It is a beta-lactam, an azabicycloalkane, an oxacycle and a cyclic ketone.	N/A
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,17S-stereoisomer). It has a role as a human xenobiotic metabolite, an anti-inflammatory agent, an estrogen receptor agonist, an anti-obesity agent and a rat 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 D2(1-).	N/A
213046	The molecule is an organic heteropentacyclic compound that is a mycotoxic indole alkaloid, consisting of fumitremorgin C lacking the 9-methoxy substituent. It has a role as a mycotoxin. It is an indole alkaloid and an organic heteropentacyclic compound.	N/A
54690912	The molecule is a pyridinemonocarboxylate resulting from the deprotonation of the carboxy group of 5-hydroxy-6-methylpyridine-4-carboxylic acid. The major species at pH 7.3. It is a conjugate base of a 5-hydroxy-6-methylpyridine-4-carboxylic acid.	N/A
134716638	The molecule is a sesquiterpenoid that is (S)-beta-macrocarpen-15-oic acid in which the hydroxy group has been oxidised to an aldehyde group. The second step in the biosynthesis of the sesquiterpene phytoalexin zealexin A1 from (S)-beta-macrocarpene in maize. It is a sesquiterpenoid and an aldehyde. It derives from a (S)-beta-macrocarpen-15-oic acid.	N/A
4921	The molecule is a carboxylic ester that is the ethyl ester of tetrahydrofolic acid. Used (in the form of its methanesulfonate salt) as a prodrug for tetrahydrofolic acid. It has a role as a prodrug, an EC 5.99.1.2 (DNA topoisomerase) inhibitor, an antineoplastic agent and an apoptosis inducer. It is a member of tetrahydrofolic acids, a carboxylic ester, a tertiary amino compound, a member of monochlorobenzenes and an ethyl ester. It derives from a tetrahydrofolic acid. It is a conjugate base of a tetrahydrofolic acid ethyl ester(1+).	N/A
16680369	The molecule is a withanolide that is the 23-hydroxy derivative of tubocapsanolide A. Isolated from Tubocapsicum anomalum, it exhibits cytotoxic activity. It has a role as an antineoplastic agent. It is a delta-lactone, a 4-hydroxy steroid, an enone, an ergostanoid, a secondary alcohol, a withanolide, a 23-hydroxy steroid and an epoxy steroid. It derives from a tubocapsanolide A.	N/A
20722666	The molecule is a thiouridine in which the oxygen replaced by sulfur is that at C-2. It is a thiouridine and a nucleoside analogue.	N/A
9840601	The molecule is a tripeptide composed of L-phenylalanine, L-alanine, and L-proline units joined in sequernce by peptide linkages. It has a role as a metabolite. It derives from a L-phenylalanine, a L-alanine and a L-proline.	N/A
5283207	The molecule is a hepoxilin having (5Z,9E,14Z) double bond stereochemistry, an 8-hydroxy substituent and an 11S,12S-epoxy group. It has a role as a rat metabolite and a human xenobiotic 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 a hepoxilin A3(1-).	N/A
5281294	The molecule is a chalcone that is (E)-chalcone bearing four additional hydroxy substituents at positions 2', 3, 4 and 4'. It has a role as a tyrosine kinase inhibitor, an antioxidant, an EC 1.1.1.21 (aldehyde reductase) inhibitor and an antineoplastic agent.	N/A
86289479	The molecule is a 1-O-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-decanoyl-sn-glycero-3-phosphate.	N/A
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 benzyl group. It has a role as a plant metabolite and a cytokinin. It derives from an adenine.	N/A
126451	The molecule is an organic heteropentacyclic compound that is 2,3,3a,12a-tetrahydroanthra[2,3-b]furo[3,2-d]furan-5,10-dione carrying three hydroxy substituents at positions 4, 6 and 8. It has a role as an Aspergillus metabolite. It is an organic heteropentacyclic compound, a cyclic acetal, a polyphenol and a member of p-quinones. It is a conjugate acid of a versicolorin B(1-).	N/A
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-).	N/A
54682905	The molecule is an organic sodium salt that is the disodium salt of rosuvastatin. It has a role as an anti-inflammatory agent, a CETP inhibitor and a cardioprotective agent. It is an organic sodium salt and a rosulfonate salt. It contains a rosuvastatin(2-).	N/A
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 an organic heterotetracyclic compound, a cyclic ether, a polyphenol and a stilbenoid.	N/A
102571773	The molecule is an 11-HEPE that consists of (5Z,8Z,12E,14Z,17Z)-icosapentaenoic acid in which the hydroxy group is located at the 11R-position. It has a role as a human xenobiotic metabolite, an anti-inflammatory agent and an algal metabolite. It is a conjugate acid of an 11(R)-HEPE(1-).	N/A
49852412	The molecule is a dipeptide composed of glutamic acid and lysine joined by a peptide linkage. It has a role as a human metabolite. It derives from a glutamic acid and a lysine.	N/A
46926223	The molecule is an amino disaccharide consisting of N-acetylglucosamine having an N-acetylgalactosaminyl resiude attached at the 4-position via a beta-linkage. It has a role as an epitope.	N/A
11954137	The molecule is a 17-oxo steroid that is 5alpha-androstan-17-one substituted by a beta-hydroxy group at positions 3 and an alpha-hydroxy group at position 7. It is a 17-oxo steroid, a 3beta-hydroxy steroid and a 7alpha-hydroxy steroid.	N/A
12901	The molecule is a member of the class of benzotriazines that is 1,2,3-benzotriazine substituted by an oxo group at position 4 and a [(dimethoxyphosphorothioyl)sulfanyl]methyl group at position 3. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an EC 3.1.1.8 (cholinesterase) inhibitor and an agrochemical. It is an organic thiophosphate, an organothiophosphate insecticide and a member of benzotriazines. It derives from a hydride of a 1,2,3-benzotriazine.	N/A
9914412	The molecule is a member of the class of quinazolines that is quinazoline which is substituted at position 4 by a p-phenylanilino group and at positions 6 and 7 by methoxy groups. It is a potent, competitive dual site (both the ATP- and peptide-binding) Src kinase inhibitor. Src Inhibitor-1 is one of the 'gold standards' for Src kinase inhibition that has been shown to use PP1 or PP2 in parallel with Src-I1 to inhbit Src family kinases. It has a role as an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor. It is a member of quinazolines, a secondary amino compound, an aromatic ether and a polyether.	N/A
132472300	The molecule is a member of the class of benzochromenones that is urolithin A in which the phenolic hydrogen at position 3 has been replaced by a beta-D-glucuronosyl group. It has a role as a human urinary metabolite. It is a beta-D-glucosiduronic acid, a benzochromenone, a monosaccharide derivative and a member of phenols.	N/A
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.	N/A
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 cyclooxygenase 2 inhibitor, a plant metabolite and a NF-kappaB inhibitor. It is a member of benzofurans, a monomethoxybenzene, a member of phenols and a primary alcohol.	N/A
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 an amino group. A mutagenic compound found in cooked beef. It has a role as a mutagen, a carcinogenic agent, a genotoxin and a Maillard reaction product. It is an imidazoquinoxaline and an aromatic amine.	N/A
101729	The molecule is a pentacyclic triterpenoid that is 9beta,19-cyclolanost-25-ene substituted by an oxo group at position 3 and a beta-hydroxy group at position 7beta. 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 pentacyclic triterpenoid and a 3-oxo-5alpha-steroid. It derives from a hydride of a cycloartane.	N/A
135398695	The molecule is a 2-oxo alkylurea that is urea in which one of the nitrogens is substituted by a 3-acetyl-4-methyl-1H-imidazol-5-yl group, while the other is substituted by a pyrimidin-2-yl group. It is a 2-oxo alkylurea, a member of imidazoles, an aminopyrimidine and a substituted aniline.	N/A
92136131	The molecule is a 3-sulfolactaldehyde in which the stereocentre at position 3 has R-configuration. It is a conjugate acid of a L-3-sulfolactaldehyde(1-).	N/A
46224558	The molecule is an acyl-CoA(4-) that is the tetraanion of 3-hydroxybenzoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a 3-hydroxybenzoyl-CoA.	N/A
20835389	The molecule is a phosphatidic acid 38:4 in which the two acyl substituents at positions 1 and 2 are specified as stearoyl and arachidonoyl respectively. It has a role as a mouse metabolite. It is a phosphatidic acid 38:4 and a 1-acyl-2-arachidonoyl-sn-glycero-3-phosphate. It derives from an octadecanoic acid.	N/A
199656	The molecule is a aminodiol that is diethanolamine in which the amino hydrogen has been replaced by an ethyl group. It is a metabolite of nitrogen mustards. It has a role as a human urinary metabolite, a human xenobiotic metabolite and a rat metabolite. It is an aminodiol, a tertiary amino compound and a primary alcohol. It derives from an ethanolamine.	N/A
3083907	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.	N/A
5280882	The molecule is a prostaglandins A. It has a role as a human metabolite. It is a conjugate acid of a prostaglandin A2(1-).	N/A
70678615	The molecule is a 2-amino-1-hydroxyoctadecan-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 3-dehydrosphinganinium(1+).	N/A
440077	The molecule is a 3-oxo monocarboxylic acid that is pyruvic acid substituted at position 3 by an amino group (the S-enantiomer). It derives from a pyruvic acid. It is a conjugate acid of a (S)-3-amino-3-oxopyruvate.	N/A
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.	N/A
46878362	The molecule is the hydrochloride salt of ipratropium. It is a quaternary ammonium salt and a hydrochloride. It contains an ipratropium.	N/A
86290192	The molecule is cytidine 5'-monophosphate in which the monophosphate group is located at position 9. It has a role as a metabolite. It is a monophosphate and a cytidine 5'-phosphate. It derives from a cytidine 5'-monophosphate.	N/A
7020885	The molecule is a peptide anion that is the conjugate base of gamma-Glu-Gln, 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-Gln.	N/A
3290	The molecule is a tertiary amine that is a substituted phenothiazine in which the ring nitrogen at position 10 is attached to C-3 of an N,N-dimethylpropan-2-amine moiety. It has a role as a H1-receptor antagonist, a sedative, an antiemetic, a local anaesthetic, an antipruritic drug, an anti-allergic agent and an anticoronaviral agent. It is a member of phenothiazines and a tertiary amine. It is a conjugate base of a promethazine(1+).	N/A
11147	The molecule is a triglyceride that is glycerol in which all three hydroxy groups have been formally esterified with stearic acid. It has a role as a plant metabolite and a Caenorhabditis elegans metabolite. It derives from an octadecanoic acid.	N/A
132524	The molecule is an abietane diterpenoid with formula C20H26O2, originally isolated from Tripterygium wilfordii. It has a role as a plant metabolite. It is an abietane diterpenoid, a carbotricyclic compound, an alpha,beta-unsaturated monocarboxylic acid and a tricyclic diterpenoid.	N/A
91825606	The molecule is an O-acyl-L-carnitine in which the acyl group is specified as malonyl. It derives from a malonic acid. It is an enantiomer of an O-malonyl-D-carnitine.	N/A
92136201	The molecule is an L-alpha-amino acid anion obtained by deprotonation of the carboxy group of N-(alpha-L-gamma-glutamyl)-2-naphthylamine. It is a conjugate base of a N-(alpha-L-gamma-glutamyl)-2-naphthylamine.	N/A
131708301	The molecule is a tetrapeptide composed of L-alanine, L-valine, L-aspartic acid, and L-tyrosine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-valine, a L-aspartic acid and a L-tyrosine.	N/A
21145066	The molecule is a 2'-deoxyribonucleoside 5'-monophosphate(2-) obtained by deprotonation of the phosphate OH groups of 2'-deoxycytidine 5'-monophosphate (dCMP); 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 pyrimidine 2'-deoxyribonucleoside 5'-phosphate(2-). It is a conjugate base of a 2'-deoxycytosine 5'-monophosphate.	N/A
9033	The molecule is a vinylaziridine that consists of aziridine having a single vinyl group located at position 2. It is a vinylaziridine and a member of 2-vinylaziridines.	N/A
9963963	The molecule is a sialotetraosylceramide having beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc as the sialotetraosyl component. It has a role as a mouse metabolite. It derives from a tetracosanoic acid.	N/A
53465641	The molecule is a diterpene lactone isolated from the whole plants of Ajuga ciliata. It has a role as a neuroprotective agent and a plant metabolite. It is a diterpene lactone, an acetate ester, a butenolide, a carbobicyclic compound, an organochlorine compound and a tertiary alcohol. It derives from a tiglic acid.	N/A
45259192	The molecule is a indolocarbazole compound having a chloro substituent at the 5-position, an oxo substituent at the 3-position, a 1,3-dihydroxybenzamido group at the 7-position and an alpha-D-glucopyranosyloxy residue at the 3-position. It has a role as a luciferin. It is an indolocarbazole and an organochlorine compound. It derives from a chloroorienticin B.	N/A
524	The molecule is an oxodicarboxylic acid that is succinic acid bearing a single oxo group. It has a role as a metabolite. It is an oxo dicarboxylic acid and a C4-dicarboxylic acid. It derives from a succinic acid. It is a conjugate acid of an oxaloacetate(2-).	N/A
443249	The molecule is a carboxyalkyl phosphate that is mevalonic acid phosphorylated at positions 3 and 5. It is a conjugate acid of a (R)-3,5-bisphosphonatomevalonate(5-).	N/A
135957087	The molecule is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of 7-(3-methylbut-2-enyl)-L-histidine. Major species at pH 7.3. It is a tautomer of a 7-(3-methylbut-2-enyl)-L-histidine.	N/A
25245276	The molecule is a dicarboxylic acid monoanion resulting from the removal of a proton from one of the carboxylic acid groups of crocetin. The major species at pH 7.3. It is a conjugate base of a crocetin. It is a conjugate acid of a crocetin(2-).	N/A
7059386	The molecule is the conjugate base of 3-dehydro-L-gulonic acid; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a 3-dehydro-L-gulonic acid.	N/A
11736507	The molecule is a guaiane sesquiterpenoid that is guaia-1(10),11-diene substituted by a alpha-hydroperoxy group at position 15. Isolated from Pogostemon cablin, it exhibits trypanocidal activity. It has a role as a metabolite and a trypanocidal drug.	N/A
91621	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)-[3-(4-aminobutyl)-1,2-oxazol-3-yl]ethane-1,2-diamine. It has a role as an EC 4.2.1.1 (carbonic anhydrase) inhibitor and a herbicide. It is a member of isoquinolines, a sulfonamide, a member of isoquinolines, a sulfone and a member of 1,2-benzoxazoles.	N/A
6405	The molecule is a secondary alcohol that is 3-methylpentane substituted at position 2 by a hydroxy group. It has a role as a plant metabolite, a biomarker and a human xenobiotic metabolite.	N/A
86583476	The molecule is a primary ammonium ion resulting from the protonation of the amino group of beta-D-glucosyl-(1->1')-sphingosine; major species at pH 7.3. It is a conjugate acid of a beta-D-glucosyl-(1->1')-sphingosine.	N/A
6161511	The molecule is a wax ester obtained by the formal condensation of hexadecan-1-ol with oleic acid. It derives from an oleic acid and a hexadecan-1-ol.	N/A
136630936	The molecule is a monocarboxylic acid anion that is the conjugate base of protodeoxyviolaceinic 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 protodeoxyviolaceinic acid.	N/A
8758	The molecule is an amino dicarboxylic acid that is glycine in which both hydrogens attached to the nitrogen is substituted by a carboxymethyl group and a 2-oxoethyl group. It has a role as a chelator. It is an amino dicarboxylic acid and a glycine derivative. It derives from an iminodiacetic acid, a propionic acid and an ethanolamine.	N/A
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(d41:1) and a N-(very-long-chain fatty acyl)-sphingoid base. It derives from a 15-methylhexadecasphing-4-enine and a tetracosanoic acid.	N/A
56927854	The molecule is an alpha-amino-acid cation that is the conjugate acid of L-norleucine. It derives from a hexanoate. It is a conjugate acid of a L-norleucine.	N/A
24779490	The molecule is a lysophosphatidylcholine 24:0 in which the acyl group is specified as tetradecanoyl (myristoyl) and is located at position 2. It has a role as a human metabolite. It is a lysophosphatidylcholine 24:0 and a tetradecanoate ester. It is a conjugate base of a 2-acyl-1-tetradecanoyl-sn-glycero-3-phosphocholine(1+).	N/A
91825631	The molecule is an iron chelate in which the four oxygen atoms from chromium are coordinated with two iron atoms. A red extracellular pigment formed by a number of species of bacteria and some species of yeast after growth in media enriched in iron(III). It has a role as a biological pigment. It derives from a chromium.	N/A
57339229	The molecule is an alpha-amino acid that is phenylalanine bearing a hydroxy substituent at position 4 on the phenyl ring. It has a role as a Daphnia magna metabolite. It is an alpha-amino acid, a polar amino acid and an aromatic amino acid. It contains a 4-hydroxybenzyl group. It derives from a propionic acid. It is a conjugate base of a tyrosinium. It is a conjugate acid of a tyrosinate(1-).	N/A
11431307	The molecule is a tetracyclic triterpenoid that is lanosta-8,24-dien-26-al substituted by oxo groups at positions 3 and 7. Isolated from the fruit body of Fomitopsis pinicola, 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 tetracyclic triterpenoid, a cyclic terpene ketone, a 3-oxo-5alpha-steroid and a steroid aldehyde. It derives from a hydride of a lanostane.	N/A
75810	The molecule is an imidazolyl carboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by a 1-methylimidazol-5-yl group. It has a role as a metabolite.	N/A
6455816	The molecule is a dihydroxy monocarboxylic acid that consists of propane-1,3-diol substituted by hydroxy groups at positions 2 and 14, an oxo group at position 11 and a 2-hydroxyethyl group at position 3. It is a dihydroxy monocarboxylic acid, a hydroxyether, an olefinic compound and a secondary alcohol.	N/A
46891805	The molecule is a 3-sn-phosphatidyl-L-serine in which the phosphatidyl acyl groups at positions 1 and 2 are specified as hexadecanoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively.	N/A
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.	N/A
288	The molecule is a beta-amino-acid cation that is the conjugate acid of 3-hydroxy-3-methylhexanoic acid, arising from protonation of the amino group. It is a conjugate acid of a 3-hydroxy-3-methylhexanoic acid.	N/A
5280550	The molecule is a monosaccharide derivative that is trans-sinapyl alcohol attached to a beta-D-glucopyranosyl residue at position 1 via a glycosidic linkage. It has a role as a hepatoprotective agent and a plant metabolite. It is a beta-D-glucoside, a monosaccharide derivative, a primary alcohol and a dimethoxybenzene. It derives from a trans-sinapyl alcohol.	N/A
464	The molecule is an N-acylglycine in which the acyl group is specifed as phenylacetyl. It has a role as a metabolite. It is a monocarboxylic acid amide and a N-acylglycine.	N/A
70680302	The molecule is a branched amino tetrasaccharide consisting of a sialyl residue, linked (2->3) to a galactosyl residue that in turn is linked (1->3) to a glucosaminyl residue, which is also carrying a fucosyl residue at the 4-position. It is a glucosamine oligosaccharide and an amino tetrasaccharide.	N/A
5281236	The molecule is a member of the class of carotenone that is echinenone carrying an additional hydroxy substituent at position 4'. It is a carotenone, an enone and a secondary alcohol. It derives from an echinenone.	N/A
695679	The molecule is a member of the class of 1,2-benzoxazoles carrying a 1,2-benzoxazol-3-yl substituent at position 2. A mainly post-harvest fungicide used to control a wide range of diseases including Aspergillus, Botrytis, Cladosporium and Fusarium. It has a role as an antifungal agrochemical and an antinematodal drug. It is a member of 1,2-benzoxazoles, a member of 1,2-benzoxazoles and a benzene fungicide. It derives from a hydride of a 1,2-benzoxazole.	N/A
108158	The molecule is a tripeptide compound consisting of glutamic acid attached via its side chain to the N-terminus of cysteinylglycine. It has a role as a skin lightening agent, a human metabolite, an Escherichia coli metabolite, a mouse metabolite, an antioxidant and a cofactor. It is a tripeptide, a thiol and a L-cysteine derivative. It is a conjugate acid of a glutathionate(1-).	N/A
91847324	The molecule is a glucotriose consisting of two alpha-D-glucose residues and a D-glucopyranose residue joined in sequence by (1->4) and (1->3) glycosidic bonds. It derives from an alpha-D-Glcp-(1->4)-D-Glcp and an alpha-D-Glcp-(1->3)-D-Glcp.	N/A
53354912	The molecule is a lignan that is a derivative of sugiresinol in which the aromatic ring B has an additional hydroxy substituent. It derives from a sugiresinol.	N/A
46878511	The molecule is a hydrochloride resulting from the reaction of (S)-2-hydroxy-1-(4-phenylbutyl)piperidine with 2 mol eq. of hydrogen chloride. It is a selective inhibitor of the delta- and epsilon-isoforms of casein kinase 1 (CK1delta and CK1epsilon). It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It contains a (S)-2-hydroxy-1-(4-phenylbutyl)piperidinium(1+).	N/A
6918933	The molecule is an ammonium ion resulting from the protonation of the amino group of (R)-methcathinone. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (R)-methcathinone. It is an enantiomer of a (S)-methcathinone(1+).	N/A
86289912	The molecule is a mycolate ester formed by esterification of (2R,3R,20Z,35Z)-3-hydroxy-2-tetracosanylhexapentaconta-20,35-dienoic acid with the 6-OH of beta-D-glucose. (C80 is the average tail length of a reported naturally occurring range of 72-86 carbon atoms.) It derives from a D-glucopyranose.	N/A
45266861	The molecule is a branched amino hexasaccharide consisting of a linear sequence of N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, beta-D-galactosyl and N-acetyl-beta-D-glucosaminyl residues, linked (2->3), (1->4), (1->3) and (1->4), to the non-terminal N-acetyl-beta-D-glucosaminyl residue of which is also linked (1->3) an alpha-N-acetyl-alpha-neuraminyl residue. It has a role as an epitope. It is an amino hexasaccharide and a glucosamine oligosaccharide.	N/A
25164050	The molecule is a member of the class of asterriquinones that is asterriquinone in which the hydrogens of both of the hydroxy groups have replaced by methyl groups.	N/A
9543177	The molecule is a member of the class of amino-nitrotoluenes that is 4-amino-6-nitrotoluene bearing an additional hydroxylamino group at position 2. It has a role as a xenobiotic metabolite. It is an amino-nitrotoluene and a member of hydroxylamines.	N/A
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.	N/A
9926791	The molecule is a pyrrolopyrimidine that is pyrrolo[2,3-d]pyrimidine which is substituted at positions 2 and 4 by cyano and 3-[(4R)-2-cyano-3-oxopropyl]phenylnitrilo groups, respectively. It is a pyrrolopyrimidine, a nitrile, a primary amino compound, a tertiary amino compound, a pyrrolopyrimidine and a nitrile.	N/A
87179336	The molecule is a fatty amide resulting from the formal condensation of the carboxy group of (9Z)-hexadecenoic acid with the amino group of hexadecasphingosine. It has a role as a human metabolite. It is a N-acylethanolamine, a fatty amide and a N-(polyunsaturated fatty acyl)ethanolamine. It derives from a palmitoleic acid.	N/A
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 mouse metabolite. It is a N-acylsphingosine, a Cer(d42:1) and a Cer(d34:2). It derives from a tetradecanoic acid.	N/A
5366506	The molecule is a carotenoid ether that is (3E,3'E)-1,1'-dihydroxy-3,3',4,4'-tetradehydro-1,1',2,2'-tetrahydro-psi,psi-carotene-2-one in which both hydroxyl hydrogens are substituted by methyl groups. It is a carotenoid ether and a carotenone.	N/A
165000	The molecule is the oxonium betaine of anthocyanidin 3,5-di-O-beta-D-glucoside arising from selective deprotonation of the 7-hydroxy group. It is a conjugate base of an anthocyanidin 3,5-di-O-beta-D-glucoside.	N/A
145864724	The molecule is a phenolate anion obtained by deprotonation of the 5-hydroxy group of rubrofusarin B. It is the major microspecies at pH 7.3. It is a conjugate base of a rubrofusarin B.	N/A
11859618	The molecule is an organic cation that is the conjugate acid of ecgonone methyl ester 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 an ecgonone methyl ester.	N/A
70678637	The molecule is an inositol phosphophytoceramide(1-) having a 2-hydroxyhexacosanoyl group attached to the ceramide nitrogen. Major species at pH 7.3. It is a conjugate base of an Ins-1-P-Cer(t18:0/2-OH-26:0).	N/A
71668320	The molecule is a hexadecenoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (6Z)-hexadecenoic acid. It is a hexadecenoyl-CoA, a sapienoyl bioconjugate and an 11,12-saturated fatty acyl-CoA. It derives from a sapienic acid. It is a conjugate acid of a (6Z)-hexadecenoyl-CoA(4-).	N/A
53239716	The molecule is an amino disaccharide consisting of beta-D-galactopyranose and 2-acetamido-2-deoxy-beta-D-galactopyranose residuces linked in sequence by a (1->2) glycosidic bond. It is an amino disaccharide and a member of acetamides. It derives from a N-acetyl-beta-D-galactosamine and a beta-D-galactose.	N/A
6741	The molecule is an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid, a 20-oxo steroid, a 21-hydroxy steroid, a 3-oxo-Delta(1),Delta(4)-steroid, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It derives from a prednisolone.	N/A
439217	The molecule is a glucosamine phosphate. It has a role as an Escherichia coli metabolite. It derives from an alpha-D-glucosamine. It is a conjugate acid of an alpha-D-glucosamine 1-phosphate(1-).	N/A
86289641	The molecule is a polysaccharide derivative comprised of a [2)-alpha-L-Rhap(III)-(1->2)-alpha-L-Rhap(II)-(1->3)-alpha-L-Rhap(I)-(1->3)-beta-D-GlcpNAc-(1->] tetrasaccharide repeat modified by the (1->4) linkage of an alpha-D-glucosyl group to the GlcNAc residue and by addition of acetyl groups to O-2 of 80% of the Rha(I) residues and to either O-3 or O-4 of many of the Rha(III) residues (70% to O-3; 15% to O-4). The structure provided is representative of that in Shigella flexneri serotype 1b and shows the most common repeating unit. It has a role as an antigen.	N/A
53481777	The molecule is an N-hydroxyhexadecenoylsphingosine-1-phosphocholine in which the N-acyl group is specified as (9Z)-3-hydroxyhexadec-9-enoyl. It has a role as a human urinary metabolite.	N/A
23677060	The molecule is an inorganic sodium salt composed from sodium cations and arsenate dianions in a 2:1 ratio. It has a role as a poison. It contains an arsenate(2-).	N/A
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.	N/A
16755646	The molecule is an alpha-amino-acid cation. It is a conjugate base of an argininium(2+). It is a conjugate acid of an arginine.	N/A
57483975	The molecule is an organoammonium salt resulting from the mixing of equimolar amounts of chlorfenac and ammonia. It has a role as a herbicide, a photosystem-II inhibitor, a xenobiotic and an environmental contaminant. It contains a chlorfenac(1-) and a chlorfenac(1-).	N/A
15222911	The molecule is a trimethoxyflavone that is flavone substituted by methoxy groups at positions 5, 6 and 7 and hydroxy groups at positions 5, 3' and 4' respectively. It has a role as a plant metabolite. It is a trimethoxyflavone and a trihydroxyflavone. It derives from a flavone.	N/A
147311	The molecule is a member of the class of tryptamines that is tryptamine in which the the indole ring has been substituted by hydroxy groups at positions 2 and 5. It is a member of tryptamines, a member of hydroxyindoles and a secondary amino compound. It is a conjugate acid of a serotonin(1-).	N/A
91862037	The molecule is an oligosaccharide sulfate consisting of 2-O-sulfo-beta-L-threo-hex-4-enopyranuronose and 2-deoxy-2-(sulfoamino)-beta-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.	N/A
4125251	The molecule is a cationic fluorescent dye derived from 9-phenylxanthene. It has a role as a fluorochrome. It is a xanthene dye and an iminium ion.	N/A
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 and a polyunsaturated fatty acid anion. It is a conjugate base of an (11Z,14Z,17Z,20Z)-hexacosatetraenoic acid.	N/A
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.	N/A
6654	The molecule is a monoterpene that is bicyclo[3.1.1]hept-2-ene substituted by methyl groups at positions 2, 6 and 6. It has a role as a plant metabolite. It is a terpenoid fundamental parent, a monoterpene and a carbobicyclic compound.	N/A
86290146	The molecule is an ultra-long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxotriacontanoic acid (melissic 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-oxotriacontanoyl-CoA(4-).	N/A
11235450	The molecule is a 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 diterpenoid, an enone, a tertiary alcohol, a secondary alcohol and an aromatic ketone.	N/A
37873	The molecule is a 2-hydroxy monocarboxylic acid that is the enol-form of lactic acid, consisting of acrylic acid having a hydroxy substituent at the 2-position and a methyl substituent at the 3-position. It is a 2-hydroxy monocarboxylic acid and an alpha,beta-unsaturated monocarboxylic acid. It derives from an acrylic acid. It is a conjugate acid of an enol-lactate.	N/A
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(2-).	N/A
73427387	The molecule is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and an 8-phenyloctanoyl group attached to the nitrogen. It derives from an alpha-D-galactose.	N/A
70678555	The molecule is a cobalt-corrinoid heptacarboxylic acid that is produced by Salmonella typhimurium. It has a role as a bacterial metabolite. It is a metalloporphyrin and a cobalt-corrinoid heptacarboxylic acid. It is a conjugate acid of a cobalt(II)-factor IV(6-).	N/A
132472302	The molecule is a steroid sulfate that is 5alpha-pregnane-3beta,20alpha-diol in which both hydroxy hydrogens have been replaced by sulfo groups. It is a conjugate acid of a 5alpha-pregnane-3beta,20alpha-diol disulfate anion and a 5alpha-pregnane-3beta,20alpha-diol disulfate(2-).	N/A
102574038	The molecule is a 26-hydroxycholesterol in which the 25-position has R-configuration. It has a role as an apoptosis inducer, a neuroprotective agent, a human metabolite and a mouse metabolite. It derives from a cholesterol.	N/A
11338503	The molecule is an enoate ester obtained by formal condensation of the carboxy group of trans-dec-2-enoic acid with the hydroxy group of 9-cis-retinol. It is a cyclic ketone, a diterpenoid and an enoate ester. It derives from a 9-cis-retinol.	N/A
5289590	The molecule is the straight-chain keto form of D-fructuronic acid. It derives from a keto-D-fructose. It is a conjugate acid of a keto-D-fructuronate.	N/A
11551966	The molecule is a benzoate ester obtained by the formal condensation of carboxy group of palmitic acid with the hydroxy group of benzyl alcohol. It has a role as a metabolite. It is a benzoate ester and a benzyl ester. It derives from a hexadecan-1-ol.	N/A
135411	The molecule is a naphthoic acid that is CD437 in which the phenolic hydroxy group has been converted to its methyl ether. It has a role as a dermatologic drug, a non-steroidal anti-inflammatory drug and an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It is a monocarboxylic acid, a member of adamantanes and a naphthoic acid. It derives from a CD437.	N/A
23723101	The molecule is the maleic acid salt of (R)-nipecotic acid. It is a H1-receptor antagonist used for the treatment of glaucoma, hypertension, angina pectoris and myocardial infarction. It has a role as a H1-receptor antagonist, an antihypertensive agent, an anti-arrhythmia drug, a vasodilator agent and an antiglaucoma drug. It contains a (R)-nipecotic acid and a (S)-nipecotic acid.	N/A
14057236	The molecule is a hydroperoxyoctadecatrienoic acid, obtained by the formal substitution of a hydrogen at position 11 of (9Z,12Z,15Z)-octadecatrienoic acid by a hydroperoxy group (the 11Z-geoisomer). It derives from an alpha-linolenic acid. It is a conjugate acid of a (9Z,11Z,12Z,15Z)-11-hydroperoxyoctadecatrienoate.	N/A
71627260	The molecule is a nine-membered branched glucosamine oligosaccharide consisting of eight D-mannosyl residues and one N-acetylglucosamine residue (the latter being located at the reducing end). An intermediate glycan structure of glycosylated proteins.	N/A
12473	The molecule is a pyrrolecarboxylic acid that is 1H-pyrrole substituted by a carboxy group at position 3. It has been isolated from Penicillium chrysogenum. It has a role as a metabolite and a Penicillium metabolite.	N/A
151842	The molecule is a hydroxyoctadecanoic acid that is octadecanoic acid (stearic acid) which has been substituted by a hydroxy group at position 9. It is a conjugate acid of a 9-hydroxyoctadecanoate.	N/A
25245298	The molecule is a primary ammonium ion resulting from the protonation of the amino group of beta-D-galactosyl-(1->1')-sphingosine; major species at pH 7.3. It is a conjugate acid of a beta-D-galactosyl-(1->1')-sphingosine.	N/A
53239801	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 propionic acid. It has a role as a mouse metabolite. It derives from an adenosine 5'-monophosphate and a propionic acid. It is a conjugate acid of a propanoyl-AMP(1-).	N/A
13344	The molecule is a hydrate that is the monohydrate form of potassium citrate. It has a role as a diuretic. It contains a potassium citrate (anhydrous).	N/A
56927709	The molecule is conjugate acid of 7''-O-phosphohygromycin B arising from protonation of the three amino groups and deprotonation of the phosphate OH groups; major species at pH 7.3. It is a conjugate acid of a 7''-O-phosphohygromycin B.	N/A
53477664	The molecule is an organic triphosphate formed by condensation between the gamma-phospho group of thymidine 5'-triphosphate and ethanol. It derives from a dTTP and an ethanol.	N/A
5281887	The molecule is a steroid glucosiduronic acid that is 17alpha-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 17alpha-estradiol. It is a conjugate acid of a 17alpha-estradiol 17-O-(beta-D-glucuronide)(1-).	N/A
54679752	The molecule is a trimethoxyflavone that is quercetagetin methylated at position 6. It has a role as a metabolite, an antioxidant, an analgesic, an EC 1.1.1.21 (aldehyde reductase) inhibitor and a lipoxygenase inhibitor. It is a member of flavonols, a pentahydroxyflavone and a monomethoxyflavone. It derives from a quercetagetin.	N/A
138911140	The molecule is a glycosyloxyflavone that is myricetin 3-O-[beta-D-glucosyl-(1->2)-alpha-L-rhamnoside] in which the hydroxy group at position 6 of the glucosyl group has been acylated by a caffeoyl [(1E)-1-(3,4-dihydroxyphenyl)-3-oxoprop-1-en-3-yl] group. 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-caffeoyl-beta-D-glucosyl)-(1->2)-alpha-L-rhamnoside](1-).	N/A
452704	The molecule is a member of the class of xanthenes that is xanthen-9-one substituted at position 4 by a nitro group and at positions 1 and 8 by bromines. It is a member of xanthenes, a polyphenol, a C-nitro compound and an organobromine compound.	N/A
86289525	The molecule is a flavonoid oxoanion obtained by deprotonation of the 7-hydroxy group of 2'-hydroxydaidzein. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as an anti-inflammatory agent. It is a conjugate base of a 2'-hydroxydaidzein.	N/A
97051	The molecule is a tripeptide composed of glycine, L-proline and 3-hydroxy-L-proline units joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a glycine, a L-proline and a 3-hydroxy-L-proline.	N/A
131801209	The molecule is a disaccharide derivative consisting of a beta-D-glucosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-3 an alpha-L-rhamnosyl residue. It is a disaccharide derivative and a glycoside.	N/A
72551578	The molecule is an omega-hydroxy fatty acid anion that is the conjugate base of omega-hydroxyarachdonic acid (20-HETE), obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an omega-hydroxy fatty acid anion, a polyunsaturated fatty acid anion and a long-chain fatty acid anion. It derives from an arachidonate. It is a conjugate base of a 20-HETE.	N/A
121232656	The molecule is a guaiacyl lignin that is glycosmisic acid in which the phenolic hydrogen 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 guaiacyl lignin, a monomethoxybenzene, a primary alcohol and an aryl sulfate. It derives from a glycosmisic acid.	N/A
439972	The molecule is an isoquinoline alkaloid consisting of aa tetrahydroisoquinoline core with 4-aminobenzoyl, methoxy and hydroxy substituents at positions 1, 6 and 7 respectively; major species at pH 7.3. It is an isoquinoline alkaloid, an isoquinolinol and a methyl ester. It is a conjugate base of a nororientalinium(1+).	N/A
44389277	The molecule is a chromanone that is 2,3-dihydro-4H-chromen-4-one substituted by hydroxy groups at positions 3 and 5. It is isolated from the flowers of Chrysanthemum morifolium and has been found to possess significant inhibitory activity against acetylcholinesterase enzyme (EC 3.1.1.7). It has a role as a metabolite and an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is a member of chromanones and a secondary alcohol.	N/A
57339222	The molecule is a dipeptide obtained by formal condensation of the carboxy group of L-lysine with the amino group of D-alanine. It derives from a D-alanine and a L-lysine.	N/A
129320291	The molecule is an indole alkaloid cation that is the conjugate acid of (3R)-1,2-didehydro-3-hydroxy-16-methoxy-2,3-dihydrotabersonine, obtained by protonation of the tertiary amino group. Major species at pH 7.3. It is a conjugate acid of a (3R)-1,2-didehydro-3-hydroxy-16-methoxy-2,3-dihydrotabersonine.	N/A
15276226	The molecule is a monoterpenoid that is geraniol bearing an oxo substituent at position 8. It is a monoterpenoid, a member of prenols and an enal.	N/A
52940203	The molecule is an amino sugar that consists of beta-L-altropyranose having the hydroxy groups at positions 2 and 4 replaced by acetamido groups. It is an amino sugar and a trideoxyhexose derivative.	N/A
135398680	The molecule is a GDP-L-galactose in which the anomeric oxygen is on the same side of the galactose ring as the methyl substituent. It has a role as a plant metabolite and a mouse metabolite. It is a conjugate acid of a GDP-beta-L-galactose(2-).	N/A
129011070	The molecule is a 17beta-hydroxyandrostan-3-one that has beta- configuration at position 5. It is a metabolite of testosterone. It has a role as an androgen, a mouse metabolite, a vasodilator agent and a human metabolite. It is a 17beta-hydroxyandrostan-3-one, a 3-oxo-5beta-steroid, a C19-steroid and a 3-oxo-5beta-steroid.	N/A
152841	The molecule is a member of the class of depsidones that is 3,4-dihydro-2H,11H-chromeno[6,7-b][1,4]benzodioxepine substituted by hydroxy groups at positions 8 and 13, chloro groups at positions 2, 2, 5 and 10, oxo groups at positions 4 and 11 and a formyl group at position 7. Isolated from Chaetomium brasiliense, it exhibits cytotoxic activity. It has a role as an antineoplastic agent and a Chaetomium metabolite. It is an aldehyde, a member of depsidones, an organic heterotetracyclic compound, a polyphenol, an organochlorine compound and a cyclic ether.	N/A
5281757	The molecule is a hydroxyisoflavone that is isoflavone substituted by hydroxy groups at positions 7 and 4' and a beta-D-glucopyranosyl residue at position 8 via a C-glycosidic linkage. It has a role as a plant metabolite. It is a C-glycosyl compound and a hydroxyisoflavone. It derives from an isoflavone.	N/A
53357352	The molecule is a hydroxy-cannabidiol that is cannabidiol in which one of the hydrogens at position 5 of the pentyl chain has been replaced by a hydroxy group. It is a metabolite of cannabidiol by human liver microsomes. It is a hydroxy-cannabidiol, an olefinic compound, a member of resorcinols and a secondary alcohol.	N/A
9986866	The molecule is a dimeric naphthopyran with formula C32H30O12, isolated from several Aspergillus species. It has a role as an Aspergillus metabolite and a marine metabolite. It is a biaryl, a polyphenol, an aromatic ether, a cyclic hemiketal, an aromatic ketone, a cyclic ketone and a naphtho-gamma-pyrone.	N/A
10430190	The molecule is a quinoline alkaloid that is furo[2,3-b]quinoline bearing four methoxy substituents at positions 4, 5, 7 and 8. It has a role as a plant metabolite. It is a quinoline alkaloid, an aromatic ether and a furoquinoline.	N/A
6918840	The molecule is a rebaudioside that is stevioside in which the hydroxy group at position 2 of the glucosyl ester moiety has been converted into the corresponding beta-D-glucoside. It is a tetracyclic diterpenoid, a rebaudioside and a sophoroside. It derives from a stevioside.	N/A
6419706	The molecule is conjugate base of D-arabinonic acid. It is a conjugate base of a D-arabinonic acid. It is an enantiomer of a L-arabinonate.	N/A
11127621	The molecule is a member of the class of bipyridines that is 2,2'-bipyridine in which the hydrogens situated para to the ring nitrogens have been replaced by methyl and formyl groups. It is a member of bipyridines and an arenecarbaldehyde.	N/A
16599	The molecule is an iminium salt composed of [4-([4-(dimethylamino)phenyl]4-[ethyl(dimethyl)azaniumyl]phenylmethylidene)cyclohexa-2,5-dien-1-ylidene](dimethyl)ammonium, chloride and chloride ions in a 1:1:1 ratio. A histological dye used to demonstrate nucleic acids and amyloid. It has a role as a fluorochrome and a histological dye. It is an organic chloride salt, a quaternary ammonium salt, an iminium salt and an organic chloride salt. It contains an ethyl green(1+).	N/A
17756116	The molecule is a member of the class of oxindoles that is 3-methyleneoxindole in which one of the hydrogens of the methylene group has been replaced by a p-(2-carboxyethyl)phenyl group. SU 4312 is a vascular endothelial growth factor (VEGF) receptor protein tyrosine kinase 1/2 and platelet derived growth factor (PDGF) receptor inhibitor. It also inhibits the growth of several cancers. It has a role as an antineoplastic agent, an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor and an angiogenesis inhibitor. It is a member of oxindoles, a member of phenols, a monocarboxylic acid amide and a methyl ester. It derives from a 3-methyleneoxindole.	N/A
25246140	The molecule is a member of lipid As, a dodecanoate ester and a tetradecanoate ester. It has a role as an Escherichia coli metabolite. It derives from a lipid A (E. coli). It is a conjugate acid of a (Kdo)2-lipid A(6-) (E. coli).	N/A
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.	N/A
136249538	The molecule is a nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of GDP-N,N'-diacetylbacillosamine; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a GDP-N,N'-diacetylbacillosamine.	N/A
126456491	The molecule is the ketoaldonic acid phosphate formed formally from L-erythronic acid by oxidation of the 3-hydroxy group to an oxo group and phosphorylation at the 1-hydroxy group. It derives from a L-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.	N/A
7368	The molecule is a member of the class of (trifluoromethyl)benzenes consisting of benzene carrying a fluoro atom at position 1. It is a member of benzenes and a member of (trifluoromethyl)benzenes.	N/A
5282317	The molecule is the anhydrous form of the calcium salt of mupirocin. The dihydrate form 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 mupirocin(1-).	N/A
7269401	The molecule is a muconate that is the dianion obtained by the deprotonation of both the carboxy groups of cis,trans-muconic acid. It has a role as a human xenobiotic metabolite. It is a muconate and a dicarboxylic acid dianion. It is a conjugate base of a cis,trans-muconic acid.	N/A
111804	The molecule is a naphthalenesulfonic acid that is naphthalene-2,7-disulfonic acid carrying two additional methyl substituents at positions 4 and 5 as well as a hydroxy substituent at position 3. The disodium salt is the biological stain 'acid red 29'. It is a member of azobenzenes, a naphthalenesulfonic acid and a member of naphthols. It is a conjugate acid of a 4,5-dimethyl-3-hydroxy-3-(phenyldiazenyl)naphthalene-2,7-disulfonate.	N/A
17756750	The molecule is the (R)-enantiomer of dihydrocamalexic acid. It is a conjugate acid of a (R)-dihydrocamalexate. It is an enantiomer of a (S)-dihydrocamalexic acid.	N/A
6755	The molecule is the parent structure of the family of 1,2-naphthoquinones, in which the oxo groups of the quinone moiety are at positions 1 and 2 of the naphthalene ring. It is a metabolite of naphthalene and is found in diesel exhaust particles. It has a role as a carcinogenic agent and an aryl hydrocarbon receptor agonist. It derives from a hydride of a naphthalene.	N/A
121412669	The molecule is a sulfuric amide and a member of ureas. It has a role as an EC 2.2.1.6 (acetolactate synthase) inhibitor.	N/A
177447	The molecule is the radioactive isotope of sulfur with relative atomic mass 34.9690322 and nuclear spin (3)/2. The longest-lived sulfur radionuclide with half-life of 87.5 days.	N/A
9883933	The molecule is a 4,5-dihydro-N-acylpiperidine that is piperidine-2-carboxylic acid substituted by a methyl group at position 5. It is a 4,5-dihydro-N-acylpiperidine, a tertiary carboxamide and a monocarboxylic acid.	N/A
5479113	The molecule is a diterpenoid of the class of daphnane-type terpenes. Isolated from Trigonostemon reidioides, it exhibits cytotoxicity against various cancer cell lines. It has a role as a metabolite and an antineoplastic agent. It is a benzoate ester, a diterpenoid, an ortho ester, an epoxide and a terpene lactone.	N/A
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 a tetracyclic diterpenoid, an abietane diterpenoid and a cyclic ether.	N/A
46242512	The molecule is a diterpenoid of the clerodane group isolated from the bark of Casearia grewiifolia 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 an acetate ester, a cyclic ether, a diterpenoid and an organic heterotricyclic compound.	N/A
724	The molecule is a monophosphoglyceric acid having the phospho group at the 2-position. It is a monophosphoglyceric acid and a tetronic acid derivative. It derives from a glyceric acid. It is a conjugate acid of a 2-phosphoglycerate(3-).	N/A
5312586	The molecule is a heptenoic acid with the double bond at position 2. It is a heptenoic acid and an alpha,beta-unsaturated monocarboxylic acid.	N/A
15381	The molecule is a member of the class of cyclopentapyridines that is 6,7-dihydrocyclopenta[c]pyridine bearing two hydroxy substituents at positions 4 and 7. It has a role as a plant metabolite and a pheromone. It is a cyclopentapyridine and a tertiary amino compound.	N/A
3032615	The molecule is a thiouridine in which the oxygen replaced by sulfur is that at C-2. It is a thiouridine and a nucleoside analogue.	N/A
62348	The molecule is a member of the class of benzyl alcohols that is benzyl alcohol in which the hydrogens at positions 3 and 4 of the phenyl group are substituted by methoxy groups. It has a role as a fungal metabolite. It is a member of benzyl alcohols, a primary alcohol and a dimethoxybenzene.	N/A
6436630	The molecule is a 1-acyl-sn-glycerol that is the S-enantiomer of 1-monolinolein. It is a 1-acyl-sn-glycerol and a 1-monolinolein. It is an enantiomer of a 3-linoleoyl-sn-glycerol.	N/A
118429016	The molecule is a member of the class of pyrimidones that is pyrimidin-2(1H)-one substituted by a 3-oxobut-1-en-1-yl group at position 6 and by a [(2E)-3-oxoprop-2-enoyl]nitrilo group at position 5. It has been isolated from the culture of the mangrove endophytic fungus Penicillium chermesinum. It has a role as an antimicrobial agent and a Penicillium metabolite. It is a member of pyrimidones, a ketone, a secondary alcohol, a tertiary alcohol and a glucocorticoid.	N/A
529	The molecule is the phosphoric acid monoester resulting from formal condensation of the alcohol group of lactic acid with phosphoric acid.	N/A
5460953	The molecule is the D-enantiomer of phenylalaninate. It has a role as a human metabolite. It is a conjugate base of a D-phenylalanine. It is an enantiomer of a L-phenylalaninate.	N/A
86290129	The molecule is a hydroxy fatty acid anion that is the conjugate base of 15-hydroxypalmitic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a 15-hydroxypalmitic acid.	N/A
131708362	The molecule is a heparin octasaccharide 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, and 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glu	N/A
91972264	The molecule is the conjugate base of ketomycolic acid type-1 (X). A class of mycolic acids characterized by the presence of a proximal cis-cyclopropyl group followed by a distal oxo group and a (CH-CH3) fragment of (S) stereochemistry in the meromycolic chain.	N/A
2746	The molecule is a member of the class of benzamides that is benzamide substituted by an acetylamino group at position 4 and a phenyl group at position 2. It is an antibiotic isolated from Streptomyces aurantiogriseus and has been shown to exhibit antifungal activity. It has a role as a metabolite, an antimicrobial agent and an antifungal agent. It is a member of benzamides, a member of acetamides and a member of phenylureas.	N/A
49852403	The molecule is a synthetic pentasaccharide which, apart from the O-methyl group at the reducing end of the molecule, consists of monomeric sugar units which are identical to a sequence of five monomeric sugar units that can be isolated after either chemical or enzymatic cleavage of the polymeric glycosaminoglycans heparin and heparan sulfate. It has a role as an anticoagulant. It is an amino sugar, an oligosaccharide sulfate and a pentasaccharide derivative. It derives from a normethylfondaparinux. It is a conjugate base of a fondaparinux(10-).	N/A
44558527	The molecule is a dithiocarbamate salt that is the disodium salt of ethylenebis(dithiocarbamic acid). A fungicide, algicide and bactericide 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. Mixing nabam with zinc sulfate affords the fungicide zineb. It has a role as an antifungal agrochemical. It is a dithiocarbamate salt and an organic sulfide. It contains an ethylenebis(dithiocarbamate).	N/A
10880539	The molecule is a 3-sulfo-D-fructofuranose that has alpha configuration at the anomeric centre. It is a conjugate acid of an alpha-D-fructofuranose 3-sulfate(1-).	N/A
101659112	The molecule is a methyl ester resulting from the formal condensation of the carboxy group of fluthiacet with methanol. A proherbicide for fluthiacet, it is used for the control of broad-leaved weeds in crops such as maize and soya. It has a role as an agrochemical, an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor and a proherbicide. It is an organic sulfide, a methyl ester, a member of monochlorobenzenes, a member of monofluorobenzenes and a thiadiazolopyridazine. It derives from a fluthiacet.	N/A
10884902	The molecule is an isoquinoline alkaloid that is emetan substituted by methoxy groups at positions 7' and 11 and hydroxy groups at positions 1', 6' and 10'. Isolated from Psychotria klugii, it exhibits antileishmanial and antiplasmodial activities. It has a role as a metabolite, an antileishmanial agent and an antiplasmodial drug. It is an isoquinoline alkaloid, a pyridoisoquinoline, an isoquinolinol and a tertiary alcohol. It derives from a hydride of an emetan.	N/A
92136127	The molecule is a polyamino carboxylic acid, the structure of which is that of BAPTA carrying methyl substituents at C-5 and C-5'. It has a role as a chelator. It derives from a BAPTA.	N/A
86289760	The molecule is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from 11-hydroxyundecanoic 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 an 11-hydroxyundecanoic acid and an oscr#18.	N/A
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.	N/A
445675	The molecule is a UDP-N-acetyl-D-mannosamine in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate acid of an UDP-N-acetyl-alpha-D-mannosamine(2-).	N/A
12555	The molecule is an ether that is the benzhydryl ether of 2-(dimethylamino)ethanol. It is a H1-receptor antagonist used as a antipruritic and antitussive drug. It has a role as a H1-receptor antagonist, an antiemetic, a sedative, an anti-allergic agent, a muscarinic antagonist, an antiparkinson drug, an antipruritic drug, a local anaesthetic, an antidyskinesia agent, an antitussive and a oneirogen. It is an ether and a tertiary amino compound.	N/A
65492	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 an N-(2,3-dihydroxypropanoyl)acetamido group at the 5-position. It has a role as a radioopaque medium, an environmental contaminant and a xenobiotic. It is an organoiodine compound and a benzenedicarboxamide.	N/A
12416228	The molecule is a pyridinecarbaldehyde that is pyridine-4-carbaldehyde bearing methyl, hydroxy and hydroxymethyl substituents at positions 2, 3 and 5 respectively. The 4-carboxyaldehyde form of vitamin B6, it is converted into pyridoxal phosphate, a coenzyme for the synthesis of amino acids, neurotransmitters, sphingolipids and aminolevulinic acid. It has a role as a cofactor, a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a vitamin B6, a pyridinecarbaldehyde, a member of methylpyridines, a monohydroxypyridine and a hydroxymethylpyridine. It is a conjugate base of a pyridoxal(1+).	N/A
45380430	The molecule is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of (2E)-(methoxyimino)2-[(3E,5E,6E)-5-(4-chlorophenyl)-5-(methoxyimino)-4,6-dimethyl-2,8-dioxa-3,7-diazanona-3,6-dien-1-yl]phenylacetamide with the amino group of methylamine. A rice fungicide that is highly effective against Magnaporthe oryzae, Pyricularia oryzae, Thanatephorus cucumeris and Rhizoctonia solani. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor and an antifungal agrochemical. It is an oxime O-ether, a monocarboxylic acid amide, an amide fungicide and a methoxyiminoacetamide strobilurin antifungal agent.	N/A
60146	The molecule is a hydrochloride salt obtained by reaction of equimolar amounts of tamsulosin and hydrogen chloride. A dopamine D2 receptor agonist which also has D1 and D2 agonist properties, it is used in the management of Parkinson's disease, although it was withdrawn from the U.S. and Canadian markets in 2007 due to an increased risk of cardiac valve dysfunction. It has a role as an antiparkinson drug and a dopamine agonist. It contains a tamsulosin(1+).	N/A
42647297	The molecule is a member of the class of biphenyls that is benzimidazole that is substituted at positions 2and 5 by 2-methyl-4-(trifluoromethyl)phenyl and [biphenyl]-4-yl(pyridin-4-yl)nitrilo groups, respectively. It is a potent inhibitor of BRAF and other kinases. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor, an antineoplastic agent and an anti-inflammatory agent. It is a member of biphenyls, a member of pyridines, a member of pyridines, a member of pyridines, a member of cyclopropanes and a member of biphenyls.	N/A
91851320	The molecule is an amino trisaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose, alpha-D-mannopyranose and D-mannopyranose residues joined in sequence by (1->2) and (1->6) glycosidic bonds. It is an amino trisaccharide, a member of acetamides and a glucosamine oligosaccharide. It derives from an alpha-D-Manp-(1->6)-D-Manp.	N/A
160570	The molecule is an cannabinoid that is cyclohexene which is substituted by a methyl group at position 1, a 2,6-dihydroxy-4-pentylphenyl group at position 3, and a prop-1-en-2-yl group at position 4. It has a role as a plant metabolite. It is a member of resorcinols, an olefinic compound and a phytocannabinoid.	N/A
31284	The molecule is a fatty acid methyl ester of myristic acid. It has a role as a metabolite. It is a fatty acid methyl ester and a tetradecanoate ester.	N/A
18706098	The molecule is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of 4-hydroxy-2-oxoheptanedioic acid. It derives from a pimelate(2-). It is a conjugate base of a 4-hydroxy-2-oxoheptanedioic acid. It is a tautomer of a 2,4-dihydroxyhept-2-enedioate.	N/A
656501	The molecule is a CMP-sugar having 3-deoxy-D-glycero-beta-D-galacto-nonulosonic acid as the sugar component. It has a role as a bacterial metabolite. It derives from a 3-deoxy-D-glycero-beta-D-galacto-nonulosonic acid. It is a conjugate acid of a CMP-3-deoxy-D-glycero-beta-D-galacto-nonulosonate(2-).	N/A
229455	The molecule is a benzoate ester resulting from the formal condensation of benzoic acid with the phenolic hydroxy group of 17beta-estradiol. It has a role as a xenoestrogen and an estrogen receptor agonist. It is a benzoate ester and a 17beta-hydroxy steroid. It derives from a 17beta-estradiol.	N/A
440187	The molecule is an L-alpha-amino acid that is L-threonine in which one of the hydrogens of the amino group has been replaced by a 2-nitrophenyl group. It is a L-alpha-amino acid, a L-threonine derivative, a non-proteinogenic L-alpha-amino acid and a C-nitro compound. It derives from a 2-nitrophenol.	N/A
5459902	The molecule is an organophosphate oxoanion that is the dianion of L-xylulose 5-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It has a role as a fundamental metabolite. It is a conjugate base of a L-xylulose 5-phosphate.	N/A
71728381	The molecule is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as oleoyl and arachidonoyl respectively. It has a role as a mouse metabolite and a rat metabolite. It derives from an oleic acid and an arachidonic acid. It is a tautomer of a 1-oleoyl-2-arachidonoyl-sn-glycero-3-phosphoethanolamine zwitterion.	N/A
5889665	The molecule is a mixture comprising approximately equal amounts of (E)- and (Z)-fluomorph. It is used as an agrochemical fungicide for the control oomcyetes 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)-flumorph and an (E)-flumorph.	N/A
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)-	N/A
5282362	The molecule is a member of the class of chalcones that is acetophenone in which one of the methyl hydrogens has been replaced by a hydroxy group. It has a role as a plant metabolite. It is a member of chalcones and a member of phenols. It derives from an acetophenone.	N/A
53785916	The molecule is an alkene that is pentacosane which has been dehydrogenated to introduce a double bond at the 1-2 position. It has a role as an animal metabolite. It derives from a hydride of a pentacosane.	N/A
5283143	The molecule is a hydroxyeicosatrienoic acid that consists of 6E,8Z,11Z-eicosatrienoic acid bearing a 5-hydroxy substituent. It has a role as a metabolite. It derives from a (5Z,8Z,11Z)-icosatrienoic acid.	N/A
5283574	The molecule is a dihydroceramide in which the ceramide N-acyl group is specified as icosanoyl (arachidoyl). It has a role as a mouse metabolite. It is a N-acylsphinganine and a N-(ultra-long-chain-acyl)-sphingoid base. It derives from an icosanoic acid.	N/A
126456448	The molecule is a nitroso compound that is triazane in which the the nitrogen at position 1 is substituted by two ethyl groups, 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 thioester. It derives from a hydride of a triazane.	N/A
644078	The molecule is a 1,2-diacyl-sn-glycerol in which both acyl groups are tetradecanoyl (myristoyl). It is a 1,2-diacyl-sn-glycerol and a diacylglycerol 28:0. It derives from a tetradecanoic acid.	N/A
10255	The molecule is a tetrahydropyrrolidine-3-carboxylic acid that is pyrrolidin-2-one in which the hydrogen at position 3 is substituted by a 5-methyl-2-oxohepta-1,3-dien-1-yl group (the 3S,5S,10R isomer). It is a tetrahydropyrrolidine-3-carboxylic acid, a pyrrolidinemonocarboxylic acid, a pyrrolidine alkaloid, a tertiary amino compound and a secondary amino compound. It is a conjugate acid of a (3S,5R)-3-[(3S,5S,10R)-5-methyl-2-oxoheptan-2-yl]-4-oxoheptanoate.	N/A
70679051	The molecule is a sphingoid obtained by formal oxidation of the 3-hydroxy group of hexadecasphinganine. It is a conjugate base of a 3-dehydrohexadecasphinganine(1+).	N/A
86416	The molecule is an N-sulfonylurea that is urea in which one of the nitrogens has been substituted by a 4-ethoxy-6-(trifluoromethyl)pyridin-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 organofluorine compound, a member of pyridines, a sulfone and a member of acetamides.	N/A
54675783	The molecule is tetracycline which lacks the methyl substituent at position 7 and in which the hydrogen para- to the phenolic hydroxy group is substituted by a hydrogen. It is a tertiary alpha-hydroxy ketone and a member of tetracyclines. It is a tautomer of a 7-demethyltetracycline zwitterion.	N/A
129011078	The molecule is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of alpha-D-mannosyl-(1->3)-N-acetyl-alpha-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol. Major species at pH 7.3. It is a conjugate base of an alpha-D-mannosyl-(1->3)-N-acetyl-alpha-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol.	N/A
5719	The molecule is a member of the class of benzimidazoles that is 1H-benzimidazole which is substituted at positions 1 and 5 by a pyridin-4-yl group and a cyano group, respectively. It is an ATP-competitive JAK1/JAK2 inhibitor with IC50 of 11 nM and 18 nM, respectively. Used for the treatment of patients with intermediate- or high-risk myelofibrosis. It has a role as an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor, an antineoplastic agent, an anti-anaemic agent and an apoptosis inducer. It is a member of pyridines, a nitrile, a member of pyridines and a benzimidazole.	N/A
42640845	The molecule is a 19-membered cyclodepsipeptide consisting of a 3-hydroxy-4-methyldecanoyl 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-methyldecanoic acid.	N/A
3946848	The molecule is zwitterionic form of hypotaurocyamine having an anionic carboxy group and a protonated guanidino group; major species at pH 7.3. It is a tautomer of a hypotaurocyamine.	N/A
65509	The molecule is a monohydroxybenzoic acid consisting of salicylic acid having a methyl group at the 4-position. It derives from a salicylic acid.	N/A
637497	The molecule is a butane-1,3-diol of S-configuration. It is an enantiomer of a (R)-butane-1,3-diol. It derives from a hydride of a butane.	N/A
25158705	The molecule is a pyridone that is pyridin-2(1H)-one which is substituted at positions 3, 4, and 6 by phenyl, oxo, and carboxamide groups, respectively (the S enantiomer). It has a role as a metabolite, a human metabolite, a PPARalpha agonist and an antineoplastic agent. It is a monocarboxylic acid, a member of pyridines, a methyl ketone and a pyridone.	N/A
129626654	The molecule is an octadecanoid that is 12,13-epoxy-(9Z)-octadecenoic acid carrying an additional hydroxy substituent at position 18. It is an omega-hydroxy fatty acid, an epoxy fatty acid and an octadecanoid. It derives from a linoleic acid. It is a conjugate acid of a 12,13-epoxy-18-hydroxy-(9Z)-octadecenoate.	N/A
14396856	The molecule is a pentacyclic triterpenoid that is olean-12-en-28-oic acid substituted by hydroxy groups at positions 16, 23 and 29 and an oxo group at position 3. It has been isolated from the stem bark of Kalopanax pictus 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 pentacyclic triterpenoid, a hydroxy monocarboxylic acid and a cyclic terpene ketone. It derives from a hydride of an oleanane.	N/A
1483	The molecule is a dibromophenol that is phenol in which both of the hydrogens that are ortho to the phenolic hydroxy group have been replaced by bromines. It has a role as a marine metabolite. It is a bromohydrocarbon and a dibromophenol. It derives from a 1,3-dibromobenzene.	N/A
135398598	The molecule is a 2'-deoxyribonucleoside 5'-triphosphate(4-) that is the tetraanion of 2'-deoxyinosine 5'-triphosphate(dITP), arising from deprotonation of the four free OH groups of the triphosphate; 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 dITP.	N/A
132472333	The molecule is a dihydroxydocosahexaenoate that is the conjugate base of (4Z,7Z,10Z,12E,14S,16Z,19Z)-14,22-dihydroxydocosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a dihydroxydocosahexaenoate and an omega-hydroxy fatty acid anion. It is a conjugate base of a (4Z,7Z,10Z,12E,14S,16Z,19Z)-14,22-dihydroxydocosahexaenoic acid. It is an enantiomer of a (4Z,7Z,10Z,12E,14R,16Z,19Z)-14,22-dihydroxydocosahexaenoate.	N/A
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 3-methylphenyl group. Isolated from Onosma hispida, it exhibits inhibitory activity against lipoxygenase. It has a role as a lipoxygenase inhibitor and a plant metabolite. It is an aminobenzoic acid and a secondary amino compound. It derives from an anthranilic acid.	N/A
139036279	The molecule is a tripeptide composed of L-serine, L-tryptophan and L-lysine joined in sequence by peptide linkages. It derives from a L-serine, a L-tryptophan and a L-lysine.	N/A
24821	The molecule is a hydrate that is the tetrahydrate form of cobalt(2+) nitrate. It has a role as a carcinogenic agent and a genotoxin. It contains a cobalt(2+) nitrate.	N/A
2733768	The molecule is a bile acid taurine conjugate derived from ursoodeoxycholic acid. It has a role as a human metabolite, an anti-inflammatory agent, a neuroprotective agent, an apoptosis inhibitor, a cardioprotective agent and a bone density conservation agent. It derives from an ursodeoxycholic acid. It is a conjugate acid of a taurodeoxycholate.	N/A
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-xylopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)]-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 cyclic ketal. It derives from a (25S)-5beta-spirostan-3beta-ol.	N/A
7099940	The molecule is a beta-D-glucoside of salicylic acid. It is a member of benzoic acids and a beta-D-glucoside. It derives from a salicylic acid.	N/A
122391229	The molecule is an alkene that is cyclohex-1-ene substituted by a 1-methylbutyl group at position 4. It has a role as a metabolite. It derives from a hydride of a cyclohexane.	N/A
25228911	The molecule is a glycophytoceramide having a 6-deoxy-6-benzamido-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. It derives from a phytosphingosine.	N/A
6540644	The molecule is a D-galactosyl-N-acylsphingosine having sulfo groups at the 3- and 6-positions on the galactose ring and lauroyl (dodecanoyl) as the N-acyl group. It has a role as an epitope. It is a N-acyl-beta-D-galactosylsphingosine and a galactosylceramide sulfate.	N/A
6323266	The molecule is a carboxamide that is cyantraniliprole in which the bromine atom has been replaced by a [5-(aminomethyl)-2,5-dioxoimidazolidin-1-yl]methyl group. It is a highly potent, selective and orally bioavailable Porcupine inhibitor (a Wnt signalling inhibitor). It has a role as a Wnt signalling inhibitor. It is a member of pyridines, a member of ureas, a nitrile, an imidazolidinone and a secondary carboxamide.	N/A
86290193	The molecule is a zwitterion obtained by transfer of a proton from the carboxy to the cytidine ring of lysidine 5'-monophosphate. It is a tautomer of a lysidine 5'-monophosphate.	N/A
10519101	The molecule is a member of the class of pyrrolidin-2-ones that is pyrrolidine-2,3-dione which is substituted by two phenyl groups at position 4 and by a 2-methoxyphenyl group at position 5. It is a cardiovascular drug used for the treatment of cardiac dysrhythmias. It has a role as a cardiovascular drug. It is a member of pyrrolidin-2-ones, a beta-hydroxy ketone and a monomethoxybenzene.	N/A
14136881	The molecule is a pentacyclic triterpenoid that is ursane substituted by a carboxy group at position 28 and hydroxy groups at positions 2, 3 and 23 (the 2alpha,3beta stereoisomer). It is isolated from Symplocos lancifolia and Vateria indica and exhibits anti-angiogenic activity. It has a role as an angiogenesis modulating agent and a metabolite. It is a monocarboxylic acid, a triol and a pentacyclic triterpenoid. It derives from a hydride of an ursane.	N/A
50994221	The molecule is a tirucallane triterpenoid that is (13alpha,14beta,17alpha,20S,23E)-lanosta-7,23-diene substituted by 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 an ether, a tirucallane triterpenoid and a secondary alcohol.	N/A
86289202	The molecule is an acylglycerophosphoacylglycerol(1-) that is the conjugate base of 1,2-dioleoyl-sn-glycero-3-phospho-1'-(3'-oleoyl)-sn-glycerol, obtained by deprotonation of the phosphate OH group; major species at pH 7.3. It is a conjugate base of a 1,2-dioleoyl-sn-glycero-3-phospho-1'-(3'-oleoyl)-sn-glycerol.	N/A
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 is a phosphatidylcholine 42:6 and a (7Z,10Z,13Z,16Z,19Z)-docosahexaenoylcholine. It derives from an icosanoic acid.	N/A
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.	N/A
18942842	The molecule is a C4-dicarboxylate resuting from deprotonation of both carboxy groups of oxaloacetic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a C4-dicarboxylate and an oxo dicarboxylic acid dianion. It derives from a succinate(2-). It is a conjugate base of an oxaloacetic acid.	N/A
50909832	The molecule is an organophosphate oxoanion that is the conjugate base of sn-glycoloyl-L-lysine, arising from deprotonation of the phosphate OH groups and protonation of the amino group; major species at pH 7.3. It is a conjugate base of a sn-glycoloyl-L-lysine.	N/A
151021	The molecule is a dipeptide formed from L-phenylalanine and L-tyrosine residues. It has a role as a metabolite. It derives from a L-phenylalanine and a L-tyrosine.	N/A
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-(5-methoxy-1H-indol-3-yl)ethyl group. It is a hormone secreted by the pineal gland in humans. It has a role as a hormone, an anticonvulsant, an immunological adjuvant, a radical scavenger, a central nervous system depressant, a human metabolite and a mouse metabolite. It is a member of acetamides and a member of tryptamines. It derives from a tryptamine.	N/A
97165	The molecule is a five-membered form of ribonolactone having D-configuration. It has a role as a metabolite. It is a ribonolactone and a butan-4-olide. It derives from a D-ribonic acid.	N/A
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 has a role as a radioopaque medium. It is a member of benzoic acids and an organoiodine compound.	N/A
10988200	The molecule is a tricyclic sesquiterpenoid that is pentalenene in which the 13-methyl group is oxidsed to the carboxylic acid and a keto group is located at position 11. It has a role as a metabolite. It is a sesquiterpenoid, a carbotricyclic compound and a 5-oxo monocarboxylic acid. It derives from a pentalenene. It is a conjugate acid of a 1-deoxy-11beta-hydroxypentalenate.	N/A
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-(1->2)]-alpha-D-Gal and alpha-D-Man-(1->2)-alpha-D-Man groups attached at the 3- and 6-positions respectively.	N/A
54728953	The molecule is a member of the class of 2-pyranones that is 2H-pyran-2-one substituted by 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 polyketide, a member of 2-pyranones and an ether.	N/A
70697843	The molecule is a terpenoid that is cis-tetrahydro-1H-cyclopenta[c]furan substituted by a hydroxy group at position 1 and a methoxy group at position 4 (the 1S,4S stereoisomer). Isolated from the whole plants of Ajuga ciliata, it exhibits antiplasmodial activity. It has a role as a metabolite and an antiplasmodial drug. It is a terpenoid, a carbobicyclic compound, a member of phenols and a tertiary alcohol.	N/A
439840	The molecule is a ribitol phosphate that is D-ribitol carrying a single monophosphate substituent at position 1. It is a ribitol phosphate and an alditol 1-phosphate. It derives from a ribitol. It is a conjugate acid of a D-ribitol 1-phosphate(2-).	N/A
441100	The molecule is a dTDP-sugar having 4-dehydro-2,6-dideoxy-alpha-D-glucose as the sugar component. It is a dTDP-sugar and a secondary alpha-hydroxy ketone. It derives from a dTDP-D-glucose.	N/A
11954060	The molecule is a polyunsaturated fatty acid consisting of (7E,9E,11Z,14Z)-icosapentaenoic acid carrying additional (18S)-hydroxy and (5S,6S)-epoxy groups. It is an epoxy fatty acid, an icosanoid, a long-chain fatty acid and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a 5(S),6(S)-epoxy-18(S)-hydroxy-(7E,9E,11Z,14Z)-icosapentaenoate.	N/A
138787	The molecule is a tertiary alcohol that is 3-methyloctane substituted at position 2 by a hydroxy group. It has a role as a plant metabolite. It is a tertiary alcohol and a fatty alcohol. It derives from a hydride of a 3-methyloctane.	N/A
25201352	The molecule is conjugate base of (R)-3-hydroxy-D-aspartic acid. It is a hydroxy monocarboxylic acid anion and a 3-oxo monocarboxylic acid anion. It is a conjugate base of a (R)-3-hydroxy-D-aspartic acid.	N/A
24778900	The molecule is a phosphatidylcholine 40:6 in which the acyl groups specified 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.	N/A
24892784	The molecule is a fatty acid methyl ester obtained by formal condensation of the carboxy group of (2E,6E)-6-hydroxyhept-2-enoic acid with methanol. It is a fatty acid methyl ester and a lipid hydroperoxide. It derives from a (2E,6E)-6-hydroxyhept-2-enoic acid.	N/A
72551583	The molecule is a HETE that consists of arachidonic acid bearing an additional oxo substituent at position 20. It has a role as a human metabolite and a mouse metabolite. It is a HETE and an enone. It derives from an icosa-5,8,11,14-tetraenoic acid. It is a conjugate acid of a 20-oxo-ETE(1-).	N/A
5288473	The molecule is a monosaccharide sulfate that is D-glucopyranose carrying a single sulfo substituent at position 6. It derives from a D-glucopyranose. It is a conjugate acid of a D-glucopyranose 6-sulfate(1-).	N/A
86289391	The molecule is a precorrin carboxylic acid anion that is the tetraanionic form of hydrogenobyrinic acid. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a hydrogenobyrinic acid. It is a conjugate acid of a hydrogenobyrinate(6-).	N/A
439343	The molecule is the alpha anomer of D-fructofuranuronic acid. It derives from an alpha-D-fructofuranose. It is a conjugate acid of an alpha-D-fructuronate.	N/A
75	The molecule is an aminoaldehyde that is propanal substituted by an amino group at position 2. It has a role as a Saccharomyces cerevisiae metabolite. It is an aminoaldehyde and a secondary amino compound. It derives from a propanal.	N/A
86289571	The molecule is a 1-alkyl-2-acyl-sn-glycero-3-phosphoethanolamine in which the alkyl and the acyl groups at positions 1 and 2 are specified as hexadecyl and acetyl respectively. It has a role as a mouse metabolite. It derives from an acetic acid.	N/A
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. It is a tertiary amino compound, an aromatic ether, a polyether and a nitrile.	N/A
42604344	The molecule is a hydroxyisoflavanone that is isoflavanone substituted by hydroxy groups at positions 7 and 2' and a methoxy group at position 4'. It has a role as an antibacterial agent and a metabolite. It is a hydroxyisoflavanone, a methoxyisoflavanone and a member of (3R)-2'-hydroxyisoflavanones.	N/A
115255	The molecule is a steroid glucosiduronic acid that is the 3-beta-D-glucuronide of estrone. It has a role as a human urinary metabolite. It is a steroid glucosiduronic acid and a 17-oxo 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.	N/A
5280647	The molecule is a hexahydroxyflavone that is flavone substituted by hydroxy groups at positions 3, 5, 6, 7, 3' and 4' respectively. It has a role as an antioxidant, an antiviral agent and a plant metabolite. It is a member of flavonols and a hexahydroxyflavone. It derives from a quercetin.	N/A
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 (the S-enantiomer). It is a N-alkylpyrrolidine, a methyl ketone and a tertiary amino compound.	N/A
24892748	The molecule is a diacetylchitobiosyldiphosphodolichol. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is a conjugate acid of a N,N'-diacetylchitobiosyldiphosphonatodolichol(2-).	N/A
11902903	The molecule is a tripeptide composed of L-alanine, glycine, and L-proline joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a glycine and a L-proline.	N/A
86289347	The molecule is a cyclodepsipeptide isolated from the marine sponge Sidonops microspinosa 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 cyclodepsipeptide and an organochlorine compound.	N/A
25201298	The molecule is a flavonoid oxoanion that is a trianionic form of 3,8'-biflaviolin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 3,8'-biflaviolin 2,2'-diolate.	N/A
6921820	The molecule is a secondary ammonium ion that is the conjugate acid of (S)-norreticuline, resulting from the protonation of the secondary amino group. The major species at pH 7.3. It is a conjugate acid of a (S)-norreticuline.	N/A
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.	N/A
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.	N/A
25201568	The molecule is the conjugate base of dTDP-alpha-D-mycaminose, arising from deprotonation of the diphosphate group and protonation of the amino group. It is a conjugate base of a dTDP-alpha-D-mycaminose.	N/A
44224022	The molecule is a 1D-myo-inositol bis(diphosphate) tetrakisphosphate having the two diphospho groups located at positions 5 and 6. It has a role as a Saccharomyces cerevisiae metabolite.	N/A
135543537	The molecule is a member of the class of pyrazines that is 5,6-dihydropyrazin-2(1H)-one substituted at positions 3 and 6 by 6-bromo-1H-indol-3-yl groups. It is an antifungal drug isolated from deep water marine sponge Hamacantha sp. It has a role as a metabolite and an antifungal agent. It is an indole alkaloid, an organobromine compound, a member of pyrazines and a lactam.	N/A
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 (17Z)-hexacosenoyl. It has a role as a human blood serum metabolite.	N/A
5282241	The molecule is a cephalosporin compound having 7beta-2-(2-amino-thiazol-4-yl)-2-[(Z)-hydroxyimino]-acetylamino- and 3-vinyl side groups. It has a role as an antibacterial drug. It is a cephalosporin and a ketoxime.	N/A
11741854	The molecule is a scalarane sesterterpenoid isolated from the marine sponge Hyrtios erectus and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a gamma-lactone, an organic heteropentacyclic compound, a scalarane sesterterpenoid, a secondary alcohol, a terpene lactone and a secondary alcohol.	N/A
10931	The molecule is a methyl-branched chain fatty acid that is pent-3-enoic acid substituted by a methyl group at position 4. It has a role as a bacterial metabolite. It is a methyl-branched fatty acid, a volatile organic compound, a monounsaturated fatty acid and a short-chain fatty acid.	N/A
448751	The molecule is an ammonium ion that is the conjugate acid of phenylethanolamine arising from protonation of the primary amino group; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate acid of a phenylethanolamine.	N/A
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, a matrix metalloproteinase inhibitor and a bradykinin receptor B2 agonist. It is a cyclopentapyrrole, an azabicycloalkane, a dipeptide and a dicarboxylic acid.	N/A
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 docosanoid, an organic sulfide, a tricarboxylic acid, a secondary alcohol and a glutathione conjugate. It is a conjugate acid of a (13R)-S-glycinylcystein-S-yl-(14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoate(1-).	N/A
22824517	The molecule is a member of the class of carbapenems that is (5R,6R)-3-[(E)-2-aminoethenyl]sulfanyl-6-[(1S)-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 acetamides, an organosulfonic acid and a member of carbapenems.	N/A
152639	The molecule is an anthracycline that is aklavinone having an alpha-L-rhodosaminyl residue attached at position 4 via a glycosidic linkage. It has a role as an antimicrobial agent, an antineoplastic agent and a metabolite. It is an anthracycline, an aminoglycoside, a deoxy hexoside, a monosaccharide derivative, a member of tetracenequinones, a methyl ester, a polyketide, a member of phenols and a tertiary alcohol. It derives from an aklavinone. It is a conjugate base of an aclacinomycin T(1+). It is a tautomer of an aclacinomycin T zwitterion.	N/A
5459832	The molecule is the 3-dehydro derivative of D-threonic acid. It is a ketoaldonic acid, a dihydroxy monocarboxylic acid and a 3-oxo monocarboxylic acid. It derives from a D-threonic acid. It is a conjugate acid of a 3-dehydro-D-threonate.	N/A
91758	The molecule is a member of the class of thiadiazoles that is 1,2,3-thiadiazole substituted at positions 4 and 5 by propan-2-yl and ethyl groups respectively. It is an organothiophosphate insecticide and an organic thiophosphate. It derives from a hydride of a 1,2,3-thiadiazole.	N/A
86289164	The molecule is a polyunsaturated fatty acid anion that is the conjugate base of (13Z,16Z,19Z,22Z,25Z)-octacosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (13Z,16Z,19Z,22Z,25Z)-octacosapentaenoic acid.	N/A
71297458	The molecule is an amino oligosaccharide that is an undecaasaccharide derivative in which two alpha-L-fucosyl-(1->2)-[N-acetyl-beta-D-galactosaminyl-(1->3)]-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl chains are linked (1->3) and (1->6) to D-galactose. It is an amino oligosaccharide, a glucosamine oligosaccharide and a galactosamine oligosaccharide.	N/A
9860333	The molecule is a heptaketide that is 2,3-dihydro-4H-benzo[g]chromen-4-one bearing a methyl substituent at position 2 and four hydroxy substituents at positions 2, 5, 6 and 8. It has a role as an Aspergillus metabolite. It is a naphtho-gamma-pyrone, a cyclic hemiketal, a member of phenols and a heptaketide.	N/A
135563725	The molecule is an ammonium ion resulting from the protonation of the tertiary amino group of (16S)-deshydroxymethyl-stemmadenine. It is a conjugate acid of a (16S)-deshydroxymethyl-stemmadenine.	N/A
135885207	The molecule is an anionic C5 cyanine-type compound having indoleinine and dihydropyrano[3,2-g]quinolinium substituents at either end. It has a role as a fluorochrome.	N/A
5961	The molecule is an amino acid amide resulting from the formal condensation of the carboxy group of L-glutamine with ammonia. It is an amino acid amide, a L-glutamine derivative and a dicarboxylic acid diamide.	N/A
35023177	The molecule is a prostaglandins Falpha that is prosta-5,13-dien-1-oic acid substituted by hydroxy groups at positions 9, 11 and 15. It is the 9beta-hydroxy epimer of prostaglandin F2alpha. It has a role as a human metabolite. It is a conjugate acid of a prostaglandin F2beta(1-).	N/A
72551431	The molecule is a tirucallane triterpenoid found in Dysoxylum lenticellatum. It has a role as a plant metabolite. It is a cyclic terpene ketone, an epoxide and a tirucallane triterpenoid.	N/A
14187216	The molecule is a bromoamino acid that is L-tyrosine carrying bromo- substituents at positions C-3 and C-5 of the benzyl group. It has a role as an antithyroid drug and a human xenobiotic metabolite. It is a dihalogenated L-tyrosine, a non-proteinogenic L-alpha-amino acid and a bromoamino acid.	N/A
25775004	The molecule is a sesquiterpenoid that is the 7-O-methyl derivative of (+)-(7S)-sydonic acid. 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 an ether. It derives from a (+)-(7S)-sydonic acid.	N/A
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.	N/A
72715788	The molecule is an organic cation obtained by deprotonation of the carboxy group and protonation of the two amino functions of epivancomycin; major species at pH 7.3.	N/A
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.	N/A
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.	N/A
11136668	The molecule is a cyclodepsipeptide that is N-(3-hydroxypicolinoyl)-L-threonyl-D-alpha-aminobutyryl-L-prolyl-N-methyl-L-phenylalanyl-4-oxo-L-pipecoloyl-L-2-phenylglycine in which the carboxy group of the 2-phenylglycine 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 cyclode	N/A
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 11,12-saturated fatty acyl-CoA. It is a conjugate acid of a (3R,7Z,10Z,13Z,16Z)-3-hydroxydocosatetraenoyl-CoA(4-).	N/A
23615192	The molecule is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of 2-oxoglutaric acid. It has a role as a human metabolite, an algal metabolite and a Saccharomyces cerevisiae metabolite. It derives from a glutarate(2-). It is a conjugate base of a 2-oxoglutarate(1-).	N/A
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.	N/A
51520704	The molecule is an acetate ester obtained by formal acetylation of the tertiary hydroxy group of 2-[(8S)-2-oxo-8,9-dihydro-2H-furo[2,3-h][1]benzopyran-8-yl]propan-2-ol. It has a role as a plant metabolite. It is a furanocoumarin and an acetate ester.	N/A
56955928	The molecule is a hexacyclic triterpenoid isolated from the leaves and stems of Kadsura longipedunculata and has been found to exhibit cytotoxicity aganist human tumour cells. It has a role as a metabolite and an antineoplastic agent. It is a hexacyclic triterpenoid, a terpene lactone, a tertiary alcohol and a secondary alcohol.	N/A
9912721	The molecule is a carboxylic ester obtained by formal condensation between the carboxy group of (1Z,3Z)-3-(4-fluorophenyl)-2-methylpropanoic acid and the hydroxy group of 4-(nitrooxy)butanol. It has a role as a pyrethroid ester insecticide. It is a carboxylic ester, an organofluorine compound, a member of phenols and a tetrahydrofuran metabolite. It derives from a (1Z,3Z)-3-(4-fluorophenyl)-2-methylpropanoic acid and a butane-1,3-diol.	N/A
5880	The molecule is an androstanoid that is 5alpha-androstane having a hydroxy substituent at the 3alpha-position and an oxo group at the 17-position. It is a metabolite of dehydroepiandrosterone. It has a role as an androgen, a human metabolite and a mouse metabolite. It is a 3alpha-hydroxy steroid, a 17-oxo steroid, an androstanoid and a C19-steroid. It derives from a hydride of a 5alpha-androstane.	N/A
86289611	The molecule is a derivative of vitexin having an alpha-L-rhamnosyl residue attached at the 2''-position of the glucitol moiety. It has a role as a plant metabolite. It is a C-glycosyl compound, a trihydroxyflavone and a disaccharide derivative. It derives from a vitexin. It is a conjugate acid of a vitexin 2''-O-alpha-L-rhamnoside(1-).	N/A
25085695	The molecule is the stable isotope of rubidium with relative atomic mass 44.955910, 100 atom percent natural abundance and nuclear spin 7/2.	N/A
5289352	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 4-O-sulfo-beta-D-galactopyranosyl groups, respectively. It is an oligosaccharide sulfate and an amino trisaccharide.	N/A
70697809	The molecule is a member of the class of coumestans that is the diacetate ester derivative of coumestrol. It is a member of coumestans, a delta-lactone and an acetate ester. It derives from a coumestrol.	N/A
145944410	The molecule is a pyridinium ion that is the dimethyl derivative of 6-(dimethylamino)-2,10-bis(pyridine-4-yl)imidazo[1,5-a:3,4-a']dipyridin-5-ium. It has a role as a fluorochrome.	N/A
5281081	The molecule is a C-nitro compound that is entacapone in which the phenolic hydroxy group that is meta to the nitro group has been converted into the corresponding ethyl ether. It is a monocarboxylic acid amide, a nitrile, an aromatic ether and a member of 2-nitrophenols. It derives from a 5-nitrovanillin and an entacapone.	N/A
7948	The molecule is a 5-alkylresorcinol in which the alkyl group is specified as methyl. It has a role as an Aspergillus metabolite. It is a 5-alkylresorcinol and a dimethylresorcinol.	N/A
53356689	The molecule is a monovalent inorganic anion obtained by deprotonation of one of the two OH groups in glyceraldehyde. It is a glyceraldehyde ion and a monovalent inorganic anion. It is a conjugate base of a glyceraldehyde.	N/A
40152782	The molecule is an organic cation obtained by protonation of the isoquinoline and secondary amino functions of N-[2-(4-chlorobenzyl)sulfonyl]-4-fluorobutanenitrile. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a N-[2-(4-chlorobenzyl)sulfonyl]-4-fluorobutanenitrile.	N/A
457954	The molecule is a thiazolidinemonocarboxylic acid that is hydantoin substituted at position 3 by a 4-amino-2-thioxoethyl group. It has a role as an antiinfective agent, an antibacterial drug and a metabolite. It is a thiazolidinemonocarboxylic acid, an organosulfur heterocyclic compound, a thiol and a monosaccharide derivative. It derives from a hydantoin.	N/A
11831045	The molecule is a labdane diterpenoid resulting from the formal dehydration of the allylic hydroxy group of peregrinol. It is a labdane diterpenoid, a tertiary alcohol, an olefinic compound and a carbobicyclic compound.	N/A
16684434	The molecule is an organic sodium salt resulting from the replacement of the proton from the carboxy group of ethylsulfanyl hydrogen chloride by a sodium ion. It has a role as an anti-ulcer drug, a CETP inhibitor and a cardioprotective agent. It contains an ethylsulfanyl group.	N/A
71627215	The molecule is a dicarboximide that is thalidomide substituted at position 5 by an ethenyl group, which in turn is substituted by two feruloyl groups at position 2. The compound is a hybrid based on the structures of thalidomide and curcumin and has been found to exhibit cytotoxicity against human multiple myeloma cells. It has a role as an antineoplastic agent. It is an aromatic ether, a dicarboximide, an enone, a member of isoindoles, a member of piperidones, a polyphenol and a beta-diketone. It derives from a curcumin and a thalidomide.	N/A
638011	The molecule is an enal that is 3,7-dimethyloctanal with unsaturation at positions C-2 and C-6. It has been isolated form the essential oils of plant species like lemon. It has a role as an apoptosis inducer and a plant metabolite. It is an enal and a monoterpenoid.	N/A
121596230	The molecule is a steroid sulfate oxoanion that is the conjugate base of androsterone sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of an androsterone sulfate.	N/A
1826	The molecule is a monocarboxylic acid that is acetic acid in which one of the methyl hydrogens has been replaced by a 1H-indol-3-yl group. It has a role as a plant hormone, a human metabolite, a plant metabolite, a mouse metabolite and an auxin. It is a monocarboxylic acid and a member of indole-3-acetic acids. It is a conjugate acid of an indole-3-acetate.	N/A
52923754	The molecule is a phosphatidylcholine O-34:2 in which the alkyl and acyl groups specified at positions 1 and 2 are hexadecyl and [(9Z,12Z)-octadecadienoyl respectively. It is a phosphatidylcholine O-34:2 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from a linoleic acid.	N/A
21895630	The molecule is an unsaturated fatty acid anion that is the conjugate base of geranic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a geranic acid.	N/A
636405	The molecule is a semisynthetic parenteral cephalosporin with a tetrazolyl moiety that confers beta-lactamase resistance. It has a role as an antibacterial drug.	N/A
40572166	The molecule is a 2-hydroxy-3-methylpentanoate in which the stereocentres at positions 2 and 3 both have R-configuration. It is a (2R)-2-hydroxy fatty acid anion and a 2-hydroxy-3-methylpentanoate. It is a conjugate base of a (2R,3R)-2-hydroxy-3-methylpentanoic acid.	N/A
21520	The molecule is a naphthalenesulfonic acid that is naphthalene-1,3-disulfonic acid carrying additional hydroxy and phenyldiazenyl substituents at positions 7 and 8 respectively. The disodium salt is the biological stain 'orange G'. It is a member of azobenzenes, a naphthalenesulfonic acid and a member of naphthols. It is a conjugate acid of a 7-hydroxy-8-[(E)-phenyldiazenyl]naphthalene-1,3-disulfonate.	N/A
7541	The molecule is a member of the class of aminopyrimidines that is 2-aminopyrimidine substituted at positions N-2 and N-4 by chloro and trichloro groups respectively. It is an aminopyrimidine, a member of trichlorobenzenes and an organochlorine compound.	N/A
72193679	The molecule is an apigenin derivative having an alpha-(1->6)-linked phloroglucinol group at the anomeric position. It has a role as a metabolite. It is a phloroglucoside, a glycosyloxyflavone and a trihydroxyflavone. It derives from an apigenin.	N/A
931	The molecule is an ortho-fused bicyclic arene comprising of benzene and cyclopentene rings. It is an ortho-fused bicyclic arene and an indene.	N/A
91666449	The molecule is an acyl monophosphate where the acyl groups is (9Z)-octadecenoyl. It is a conjugate acid of a (9Z)-octadecenoyl phosphate(2-). It is an enantiomer of a (9Z)-octadecenoyl phosphate.	N/A
29036	The molecule is a norterpene that is an acyclic saturated hydrocarbon derived from phytane by loss of its C-16 terminal methyl group. It has a role as a biomarker and an immunological adjuvant. It is a norterpene and a long-chain alkane.	N/A
135453893	The molecule is a member of the class of hydroxyisoflavones that is isoflavone substituted by hydroxy groups at positions 5, 7 and 4' and a methyl group at position 8. It has been isolated from Ficus mucuso. It has a role as a plant metabolite. It derives from an isoflavone.	N/A
131801228	The molecule is a polyanionic polymer obtained by deprotonation of the phosphate and diphosphate groups of 4-O-(poly[3-N-acetyl-beta-D-glucosaminyl-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.	N/A
70698273	The molecule is a meroterpenoid that is ferruginol which has been substituted by an alpha-hydroxy group at position 6. It has a role as a plant metabolite. It is an abietane diterpenoid, a carbotricyclic compound and a meroterpenoid. It derives from a ferruginol.	N/A
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 and an organobromine compound.	N/A
10932278	The molecule is a member of the class of 1-benzofurans that is 1-benzofuran-2(3H)-one substituted by a hexyl group at position 5. It has a role as a fungal metabolite. It is a member of 1-benzofurans and a gamma-lactone.	N/A
7573	The molecule is a member of the class of phenylureas that is urea substituted by a p-cumenyl group at position 1. It is a metabolite of the herbicide isoproturon. It has a role as a marine xenobiotic metabolite.	N/A
53493585	The molecule is a terpene lactone that is 13,28-epoxyolean-11-en-28-one substituted by an alpha-hydroxy group at position 3. It has been isolated from the leaves and twigs of Fatsia polycarpa. It has a role as a metabolite and a plant metabolite. It is a hexacyclic triterpenoid, a terpene lactone and a secondary alcohol. It derives from a hydride of an oleanane.	N/A
5443	The molecule is an aryl thiol that is thiophenol substituted at position 2 by an allyl group. It has a role as a plant metabolite. It is a substituted aniline and an aryl thiol.	N/A
102571766	The molecule is a hydroxydocosahexaenoate that is the conjugate base of (4Z,7Z,10Z,14E,16Z,19Z)-14-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)-14-hydroxydocosahexaenoic acid.	N/A
24906335	The molecule is a dithiocarbamate anion resulting from the deprotonation of the thiol group of metam. It has a role as a profungicide, a proherbicide, a proinsecticide and a pronematicide. It is an organosulfur insecticide and a member of dithiocarbamate anions. It is a conjugate base of a metam.	N/A
91825610	The molecule is an O-acyl-L-carnitine that is L-carnitine having a 3-methylglutaryl group as the acyl substituent It is an O-3-methylglutarylcarnitine and an O-acyl-L-carnitine.	N/A
21158461	The molecule is a hydroperoxy polyunsaturated fatty acid anion resulting from the deprotonation of the carboxy group of (15S)-hydroperoxy-(11Z,13E)-icosadienoic acid. Major species at pH 7.3. It is a conjugate base of a (15S)-hydroperoxy-(11Z,13E)-icosadienoic acid.	N/A
5283387	The molecule is a primary fatty amide resulting from the formal condensation of the carboxy group of oleic acid with ammonia. It derives from an oleic acid.	N/A
13267935	The molecule is a 2-hydroxy steroid that consists of 17beta-estradiol having an additional hydroxy group at position 2. It has a role as a prodrug, a metabolite, a carcinogenic agent, a human metabolite and a mouse metabolite. It is a 2-hydroxy steroid and a 17beta-hydroxy steroid. It derives from a 17beta-estradiol.	N/A
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 aromatic ether and a member of phenols.	N/A
25105143	The molecule is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and an 8-phenyloctanoyl group attached to the nitrogen. It derives from an alpha-D-galactose.	N/A
45480580	The molecule is an amino disaccharide consisting of two 2-acetamido-alpha-D-galactopyranse residues linked by a (1->4) glycosidic bond. It is an amino disaccharide and a member of acetamides. It derives from a N-acetyl-alpha-D-galactosamine.	N/A
6096946	The molecule is an inorganic sulfide that is ammonia in which all three hydrogens are replaced by sulfino groups. It is an ammonium salt, an inorganic sulfide and a hydracid. It contains an ammonia.	N/A
42607530	The molecule is a member of the class of chalcones that is trans-chalcone substituted by a hydroxy group at position 2' and methoxy groups at positions 4' and 6'. Isolated from Humulus lupulus, it induces apoptosis in human malignant glioblastoma cells. It has a role as a metabolite, an apoptosis inducer and an antineoplastic agent. It is a member of chalcones, a polyphenol and an aromatic ether. It is a conjugate acid of a 4'-O-methylxanthohumol(1-).	N/A
353908	The molecule is a guaiacyl lignin that is medioresinol in which one of the phenolic hydrogens is replaced by a guaiacylglycerol 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.	N/A
5315472	The molecule is a beta-diketone that is acetylacetone in which a 4-hydroxyphenyl group and a 2,4-dihydroxyphenyl group replace the two methyl groups. It is a beta-diketone, a member of resorcinols, a member of dihydrochalcones and an aromatic ketone. It is a conjugate acid of a licodione(1-).	N/A
134814692	The molecule is an undecaprenyl phosphate having two (E)- and eight (Z)-double bonds. It is a conjugate acid of a ditrans,polycis-undecaprenyl phosphate(2-).	N/A
241582	The molecule is a nitrile that is acetonitrile where one of the methyl hydrogens is substituted by a 4-chlorophenyl group. It has a role as a pheromone and an animal metabolite. It is a nitrile and a member of monochlorobenzenes. It derives from an acetonitrile.	N/A
20848964	The molecule is a bile acid anion that is the conjugate base of 3alpha,7alpha,12beta-trihydroxy-5beta-cholanic acid, obtained by deprotonation of the carboxy group. It has a role as a human metabolite. It is a conjugate base of a 3alpha,7alpha,12beta-trihydroxy-5beta-cholanic acid.	N/A
10366713	The molecule is a tetracyclic triterpenoid that is lanosta-8,24-dien-26-al substituted by oxo groups at positions 3 and 7. Isolated from Ganoderma lucidum and Ganoderma pfeifferi, it exhibits antiviral and cytotoxic activities. It has a role as a metabolite, an antineoplastic agent and an anti-HSV agent. It is a tetracyclic triterpenoid, a cyclic terpene ketone, a 3-oxo-5alpha-steroid, a 7-oxo steroid and a steroid aldehyde. It derives from a hydride of a lanostane.	N/A
58067884	The molecule is a carbobicyclic compound and sesquiterpene that is 1,2,3,3a,4,5,6,7-octahydroazulene which is substituted by methyl groups at positions 3 and 8 and by a (prop-1-en-2-yl group at position 5 (the 3S,3aS,5R enantiomer). It has a role as a platelet aggregation inhibitor and a plant metabolite. It is a sesquiterpene and a carbobicyclic compound.	N/A
440407	The molecule is a UDP-amino sugar having 2-acetamido-2,6-dideoxy-alpha-D-xylo-hex-4-ulose as the amino sugar component. It is an UDP-amino sugar and a secondary alpha-hydroxy ketone. It is a conjugate acid of an UDP-2-acetamido-2,6-dideoxy-alpha-D-xylo-hex-4-ulose(2-).	N/A
92136209	The molecule is a branched amino oligosaccharide that is a nonadecasaccharide derivative consisting of 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 are linked linked (1->3) and (1->6) two N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->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-mannos	N/A
135398703	The molecule is a guanidinium ion obtained by deprotonation of the carboxy group and phosphate groups of guanylyl-(3'->5')-cytidine(1+); major species at pH 7.3. It is a conjugate acid of a guanylyl-(3'->5')-cytidine.	N/A
91854812	The molecule is an amino disaccharide consisting of alpha-D-glucopyranose and 2-acetamido-2-deoxy-beta-D-glucopyranose 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-glucosamine and an alpha-D-mannose.	N/A
25245217	The molecule is a C4-dicarboxylate resuting from deprotonation of both carboxy groups of sulfoacetic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a C4-dicarboxylate and a sulfoacetate. It derives from a succinate(2-). It is a conjugate base of a sulfoacetic acid.	N/A
193326	The molecule is a member of the class of pyrazines that is amiloride in which the amino substitutent of the pyrazine ring that is adjacent to the chloro substituent has been substituted by an ethyl group and by an isopropyl group. It has a role as an anti-arrhythmia drug, a neuroprotective agent and a sodium channel blocker. It is a member of guanidines, an aromatic amine, an organochlorine compound, a tertiary amino compound, a member of pyrazines and a monocarboxylic acid amide. It derives from an amiloride.	N/A
439854	The molecule is an indoleacetaldehyde that is acetaldehyde in which one of the methyl hydrogens are replaced by a indol-3-yl group. It is an intermediate metabolite in the metabolism of tryptophan. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, a bacterial metabolite and a mouse metabolite.	N/A
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 3-methylbutanoic acid. It is a methyl-branched fatty acyl-CoA and a short-chain fatty acyl-CoA. It derives from a coenzyme A.	N/A
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, a 1-lauroyl-2-oleoylglycerol and a dodecanoate ester. It is an enantiomer of a 2-oleoyl-3-lauroyl-sn-glycerol.	N/A
78437958	The molecule is a dicarboxylic acid monoanion that is the conjugate base of N(2)-succinyl-L-ornithine. It is a dicarboxylic acid monoanion and a N-acyl-L-alpha-amino acid anion. It is a conjugate base of a N(2)-succinyl-L-ornithine.	N/A
3017	The molecule is an organic thiophosphate that is O,O-diethyl hydrogen phosphorothioate in which the hydrogen of the hydroxy group is replaced by a 5-methyl-2-(propan-2-yl)pyrimidin-4-yl group. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and an agrochemical. It is an organic thiophosphate and an organothiophosphate insecticide. It derives from a 2-(propan-2-yl)pyrimidin-4(1H)-one.	N/A
25202011	The molecule is trianion of orotidine 5'-phosphate arising from deprotonation of carboxylic acid and phosphate functions. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an orotidine 5'-phosphate.	N/A
60815	The molecule is a monocarboxylic acid amide resulting from the formal condensation of the aryl amino group of methyl 4-anilino-1-(2-phenylethyl)piperidine-4-carboxylate with propanoic acid. It has a role as a mu-opioid receptor agonist, an opioid analgesic and a tranquilizing drug. It is a member of piperidines, a methyl ester, a tertiary amino compound and a tertiary carboxamide.	N/A
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 hydroxy groups at position 2 and 7. It is a member of dibenzofurans, an organochlorine compound and a polyphenol. It derives from a hydride of a dibenzofuran.	N/A
52921825	The molecule is a very long-chain omega-6 fatty acid that is tetratriacontapentaenoic acid having five double bonds located at positions 16, 19, 22, 25 and 28 (the 16Z,19Z,22Z,25Z,28Z-isomer). It is a tetratriacontapentaenoic acid and an omega-6 fatty acid. It is a conjugate acid of a (16Z,19Z,22Z,25Z,28Z)-tetratriacontapentaenoate.	N/A
12358829	The molecule is a NAD(P)(+) and a NADP. It has a role as a fundamental metabolite and a cofactor. It is a conjugate acid of a NADP zwitterion and a NADP(3-).	N/A
439392	The molecule is the 4-dehydro derivative of (R)-pantoic acid. It is a 2-hydroxy monocarboxylic acid and an aldehyde. It derives from a (R)-pantoic acid. It is a conjugate acid of a (R)-4-dehydropantoate.	N/A
70697797	The molecule is a limonoid isolated from Azadirachta indica. It has a role as an antineoplastic agent and a plant metabolite. It is an organic heteropentacyclic compound, a cyclic terpene ketone, an enone, a member of furans, a limonoid and a tetracyclic triterpenoid.	N/A
76972186	The molecule is a daphnane-type orthoester diterpene with potential cholesterol-lowering activity, found exclusively in plants of the family Thymelaeaceae. It is a diterpene alkaloid, an ortho ester, an epoxide and a tertiary alpha-hydroxy ketone. It derives from a daphnane.	N/A
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 is a triterpenoid saponin, a tetrasaccharide derivative and a heterocyclyl sulfate. It is a conjugate acid of a holothurin A3(1-). It derives from a hydride of a lanostane.	N/A
46861568	The molecule is a tripeptide composed of L-aspartic acid, glycine, and L-glutamine units joined in sequence. It is a conjugate acid of an Asp-Gly-Glu(3-).	N/A
132274131	The molecule is the hydrate of ammonium ion resulting from the protonation of the four amino groups of adipiodone. It is a conjugate acid of an adipiodone.	N/A
61460	The molecule is a hydrate consisting of sodium cations and arsenate dianions in a 2:1 ratio. It has a role as a poison. It contains an arsenate(2-).	N/A
442153	The molecule is a trihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7 and 3' and prenyl groups at positions 6, 8 and 4'. Isolated from the roots of Lespedeza floribunda, it acts as a melanin synthesis inhibitor. It has a role as a metabolite and a melanin synthesis inhibitor. It is a member of 3'-hydroxyflavanones and a trihydroxyflavanone. It derives from a (2S)-flavanone.	N/A
650	The molecule is a diketone that is hexane-2,5-dione in which a hydrogen at position 3 has been replaced by an oxo group. It has a role as a metabolite. It is a diketone, a methyl ketone and a beta-hydroxy ketone.	N/A
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 and a homoallylic alcohol. It contains a desferricoprogen(3-).	N/A
86355	The molecule is a N-sulfonylurea that is 2-(carbamoylsulfamoyl)-N,N-dimethylpyridine-3-carboxamide substituted by a 4,6-dimethoxypyrimidin-2-yl group at the amino nitrogen. It has a role as an environmental contaminant, a xenobiotic and a herbicide. It is a member of pyridines, a N-sulfonylurea and a member of pyrimidines.	N/A
5281421	The molecule is a guaiane sesquiterpenoid isolated from the leaves of Viburnum erosum. It has a role as a plant metabolite. It is a guaiane sesquiterpenoid, a gamma-lactone, an enoate ester, an organic heterobicyclic compound and a tertiary alcohol.	N/A
11103	The molecule is a cyclic tetrapyrrole that consists of porphyrin bearing four methyl substituents at positions 3, 8, 13 and 17, two vinyl substituents at positions 7 and 12 and two 2-carboxyethyl substituents at positions 2 and 18. The parent of the class of protoporphyrins. It has a role as a photosensitizing agent, a metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a protoporphyrinate and a protoporphyrin(2-).	N/A
6321	The molecule is an organic thiosulfate and an organothiophosphate insecticide. It has a role as a xenobiotic, an environmental contaminant and an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It derives from a 2-(ethanesulfinyl)ethanol.	N/A
5319493	The molecule is a member of the class of chalcones that is isoliquiritigenin in which one of the hydroxy groups at position 2' is replaced by a methoxy group. It has a role as a metabolite. It is a member of chalcones, a monomethoxybenzene and a member of phenols. It derives from an isoliquiritigenin.	N/A
24848419	The molecule is a monocarboxylic acid anion that is the conjugate base of rosmarinic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a rosmarinic acid.	N/A
131801242	The molecule is a trisaccharide ion resulting from the removal of a proton from both carboxy groups of beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-Glc. The major species at pH 7.3. It is a conjugate base of a beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-Glc.	N/A
10210	The molecule is a benzenedicarboxylic acid cosisting of two carboxy groups at ortho positions. It has a role as a human xenobiotic metabolite. It is a conjugate acid of a phthalate(1-) and a phthalate.	N/A
445091	The molecule is a member of the class of benzamides that is 4-(imidazol-2-yl)benzoic acid in which the hydrogen of the hydroxy group has been replaced by a 5H-benzoyl group. It is a member of benzamides, a member of imidazoles and a carboxybiphenyl.	N/A
135884483	The molecule is a ribonucleoside triphosphate oxoanion arising from deprotonation of three of the four triphosphate OH groups of ATP; major species at pH 7.3. It has a role as a human metabolite, a fundamental metabolite and a cofactor. It is a conjugate base of an ATP(3-).	N/A
5312785	The molecule is an omega-hydroxy fatty acid that is the 30-hydroxy derivative of triacontanoic acid. It is a straight-chain fatty acid and an omega-hydroxy-ultra-long-chain fatty acid. It derives from a triacontanoic acid. It is a conjugate acid of an omega-hydroxytriacontanoate.	N/A
379	The molecule is a C10, straight-chain saturated fatty acid. It has a role as an antibacterial agent, an anti-inflammatory agent, a human metabolite, a volatile oil component, 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 a octanoate.	N/A
86289243	The molecule is a 1-alkylglycerone 3-phosphate in which the alkyl group is specified as oleyl. It derives from a (9Z)-octadecen-1-ol. It is a conjugate acid of a 1-oleylglycerone 3-phosphate(2-).	N/A
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.	N/A
11434515	The molecule is a quaternary ammonium ion obtained by methylation of the tertiary amino group of (1R,2S)-N-methylcanadine. It is a quaternary ammonium ion and a benzothiazolium ion. It is a conjugate acid of a (1R,2S)-N-methylcanadine.	N/A
126	The molecule is a hydroxybenzaldehyde carrying a hydroxy substituent at position 4. It has a role as a nematicide and a plant metabolite.	N/A
51371330	The molecule is a tropane alkaloid that consists of tropine in which the hydrogen of the hydroxy function is substituted by a 2-(acetyloxy)-3-(2-fluorophenyl)propyl group. It has a role as a serotonergic antagonist. It is a tropane alkaloid, a member of acetamides, a member of monofluorobenzenes, an olefinic compound and an aromatic ketone. It derives from a tropine.	N/A
14105084	The molecule is a derivative of adenosine in which the 5'-hydroxymethyl group is replaced by N-ethylcarboxamido and one of the hydrogens of the exocyclic amino function is substituted by a 3-aminopropyl group. It is a member of adenosines, an amino acid amide and a monocarboxylic acid amide. It derives from an adenosine.	N/A
10176675	The molecule is a C-nitro compound that is a nitrobenzene derivative having an N-(2-nitroethyl) substituent. It has a role as a mutagen. It is a C-nitro compound and a member of benzamides. It derives from a benzoic acid.	N/A
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 very long-chain acyl-CoA(4-) and a polyunsaturated fatty acyl-CoA(4-). It is a conjugate base of an (11Z,14Z,17Z,20Z)-hexacosatetraenoyl-CoA.	N/A
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-methoxy-4-nitrophenyl group. It is a carbamate ester, a member of nitrobenzenes and a substituted aniline.	N/A
583776	The molecule is a monocarboxylic acid that is toluene in which one of the hydrogens of the methyl group has been replaced by a carboxy group. It has a role as a toxin, a human metabolite, an Escherichia coli metabolite, a plant metabolite, a Saccharomyces cerevisiae metabolite, an EC 6.4.1.1 (pyruvate carboxylase) inhibitor, an Aspergillus metabolite, a plant growth retardant, an allergen and an auxin. It is a monocarboxylic acid, a member of benzenes and a member of phenylacetic acids. It derives from an acetic acid. It is a conjugate acid of a phenylacetate.	N/A
122198194	The molecule is an amino acid zwitterion of L-lysine 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 L-lysine.	N/A
545567	The molecule is a triglyceride that is glycerol in which all three hydroxy groups have been formally esterified with stearic acid. It has a role as a plant metabolite and a Caenorhabditis elegans metabolite. It derives from an octadecanoic acid.	N/A
16755619	The molecule is a 2-oxo monocarboxylic acid anion. It derives from a butyrate. It is a conjugate base of a 2-oxobutanoic acid and a 2-hydroxy-2-methylsuccinic acid.	N/A
129011035	The molecule is a beta-D-galactoside that is the 4-methoxyphenyl glycoside of a disaccharide consisting of a beta-D-glucuronic acid residue linked (1->3) to beta-D-galactose. It is a beta-D-galactoside and a disaccharide derivative. It derives from a beta-D-GlcpA-(1->3)-beta-D-Galp. It is a conjugate acid of a beta-D-GlcA-(1->3)-beta-D-Gal-OC6H4-4-OMe(1-).	N/A
126456479	The molecule is a leukotriene that is leukotriene B4 in which the terminal methyl group has undergone formal oxidation to the corresponding carboxylic acid. It has a role as a human blood serum metabolite and a human urinary metabolite. It is a leukotriene, an alpha,omega-dicarboxylic acid and a hydroxy carboxylic acid. It derives from a leukotriene B4. It is a conjugate acid of a 20-hydroxy-20-oxoleukotriene B4(2-).	N/A
440394	The molecule is a pyridinemonocarboxylic acid that is pyridine-2-carboxylic acid substituted by a hydroxy group at position 4, a carboxy group at position 5 and a oxo group at position 6. It is a pyridinemonocarboxylic acid, a ketone and a monohydroxypyridine. It derives from a nicotinic acid. It is a conjugate acid of a 5-quinolylpyridine-2-carboxylate.	N/A
4622630	The molecule is a tembetarine obtained by methylation of the tertiary amino function of (R)-reticuline. It derives from a (R)-reticuline. It is an enantiomer of a (S)-tembetarine.	N/A
2175947	The molecule is a member of the class of pyridines that is pyridine substituted by a (1E,3E)-1-(1,3-benzodioxol-5-yl)-5-oxopenta-1,3-dien-5-yl group at position 3. An inhibitor of PFKFB3 kinase, an enzyme with a key role in glycolysis. It has a role as an antineoplastic agent, an angiogenesis inhibitor, an EC 2.7.1.105 (6-phosphofructo-2-kinase) inhibitor, an EC 2.7.1.105 (6-phosphofructo-2-kinase) inhibitor and an EC 2.7.1.105 (6-phosphofructo-2-kinase) inhibitor. It is a member of pyridines and an enone.	N/A
24771780	The molecule is the L-enantiomer of dopachrome. It has a role as a mouse metabolite. It is a conjugate acid of a L-dopachromate. It is an enantiomer of a D-dopachrome.	N/A
135413494	The molecule is a hydrochloride salt resulting from the reaction of equimolar amounts of 3,6-dichloro-10-aminoacridine and hydrogen chloride. It has a role as an antibacterial agent, an antiseptic drug, an intercalator and a carcinogenic agent. It contains a 3,6-dichloro-10-aminoacridine(1+).	N/A
72715817	The molecule is an organic cation that is the conjugate acid of macrocin, obtained by protonation of the tertiary amino group; major species at pH 7.3. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a macrocin.	N/A
53326127	The molecule is an abietane 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.	N/A
50909878	The molecule is a tetrasaccharide derivative comprising alpha-D-Galp-(1->3)-alpha-D-Glcp-(1->3)-alpha-L-Rhap-(1->3)-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.	N/A
5460049	The molecule is the 5-dehydro derivative of L-threonic acid. It is a ketoaldonic acid, a dihydroxy monocarboxylic acid and a 3-oxo monocarboxylic acid. It derives from a L-threonic acid. It is a conjugate acid of a 2-dehydro-3-deoxy-L-threonate.	N/A
25202620	The molecule is trianion of UDP-alpha-D-glucuronic acid arising from deprotonation of carboxy and diphosphate groups. It is a nucleotide-sugar oxoanion, a carbohydrate acid derivative anion and an organophosphate oxoanion. It is a conjugate base of an UDP-alpha-D-glucuronic acid.	N/A
534994	The molecule is a member of the class of oxanes carrying a vinyl substituent at position 2 as well as three methyl substituents at positions 2, 6 and 6. It is a member of oxanes and an olefinic compound.	N/A
6443777	The molecule is a monohydroxybenzoic acid that is 4-hydroxybenzoic acid in which the hydrogen at position 3 is substituted by a decaprenyl group. It is a monohydroxybenzoic acid and an olefinic compound. It is a conjugate acid of a 4-hydroxy-3-all-trans-decaprenylbenzoate.	N/A
25202158	The molecule is a member of the class of 4'-methoxyisoflavones that is 4'-methoxyisoflavone that is also substituted by methoxy groups at positions 5, 6, 7. It is a member of 4'-methoxyisoflavones and a member of 7-methoxyisoflavones. It derives from an isoflavone.	N/A
439232	The molecule is an N-acetyl-L-amino that is the N(2)-acetyl derivative of L-2,4-diaminobutyric acid. It derives from a L-2,4-diaminobutyric acid. It is a tautomer of a (2S)-2-acetamido-4-aminobutanoic acid zwitterion.	N/A
160614	The molecule is a quinolizidine alkaloid that is sparteine in which the hydrogen atom at position 6 is in the beta-configuration. It has a role as a plant metabolite.	N/A
439403	The molecule is a quinolinemonocarboxylic acid that is quinoline-2-carboxylic acid substituted by hydroxy groups at C-4 and C-8. It has a role as a metabotropic glutamate receptor agonist, an iron chelator, a vesicular glutamate transport inhibitor and an animal metabolite. It is a quinolinemonocarboxylic acid and a dihydroxyquinoline. It is a conjugate acid of a xanthurenate.	N/A
40839	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.	N/A
376	The molecule is a derivative of valeric acid having a 3-hydroxy substituent. It derives from a valeric acid. It is a conjugate acid of a 3-hydroxypentanoate.	N/A
24900164	The molecule is an organic heteropentacyclic compound that is a mycotoxic indole alkaloid produced by several fungi. A potent and specific inhibitor of the breast cancer resistance protein multidrug transporter. It has a role as a mycotoxin and a breast cancer resistance protein inhibitor. It is an indole alkaloid, an organic heteropentacyclic compound and an aromatic ether.	N/A
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.	N/A
118796897	The molecule is an indole alkaloid that is 1,2,3,4-tetrahydrocyclopenta[b]indole substituted by geminal-methyl groups at position 3 and oxo groups at positions 1 and 2. It has been isolated from the ethanol extract of the stems of Brucea mollis. It has a role as a plant metabolite. It is an aldehyde, an indole alkaloid, an organic heterobicyclic compound and an aromatic ketone.	N/A
442630	The molecule is a carboxylic ester resulting from the formal condensation of the carboxy group of octanoic (caprylic) acid with the hydroxy group of (3S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8,1'-pyrrolidin]-8-ylium. Its chloride salt is used to treat overactive bladder. It has a role as a cholinergic antagonist, an antispasmodic drug and an EC 3.1.1.8 (cholinesterase) inhibitor. It is a carboxylic ester, an azabicycloalkane, a tertiary amino compound and a pyrrolidine alkaloid.	N/A
7567127	The molecule is a deoxyallose that is beta-D-allopyranose in which the hydroxy group at position 6 has been replaced by a hydrogen.	N/A
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)-5-(phosphonooxy)-1,3-oxazolidin-3-yl]phenyl group at position 5. It is used as its phosphate pro-drug used 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, a drug metabolite and a protein synthesis inhibitor. It is a member of pyridines, a member of tetrazoles, an organofluorine compound, an oxazolidinone, a primary alcohol and a carbamate ester.	N/A
25058191	The molecule is a bis(eta(5)-cyclopentadienyl)metal(II) having Fe(II) as the metal(II) species. The parent of the class of ferrocenes. It has a role as a fuel additive. It is a member of ferrocenes and a bis(eta(5)-cyclopentadienyl)metal(II).	N/A
70698315	The molecule is a high-mannose oligosaccharide and an amino nonasaccharide that is alpha-D-Manp-(1->3)-alpha-D-Manp-(1->6)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-alpha-D-GlcpNAc in which position 2 of the alpha-D-mannopyranosyl group at the end of the shortest branch from the chitobiose moiety has been converted to the corresponding alpha-D-mannopyranoside. It is a high-mannose oligosaccharide and an amino nonasaccharide. It derives from an alpha-D-Manp-(1->3)-alpha-D-Manp-(1->6)-[alpha-D-	N/A
73466	The molecule is a disaccharide derivative that is a metabolite of hypoglycin A found in unripe ackee fruit. It has a role as a sweetening agent and a plant metabolite. It is a disaccharide derivative, a glycoside and a member of acetamides. It derives from a hypoglycin A.	N/A
53356716	The molecule is 8-OH guanylated form of the deazaflavin coenzyme F420. It has a role as a coenzyme. It is a member of pyrimidoquinolines and a ribitol phosphate. It derives from a 7,8-didemethyl-8-hydroxy-5-deazariboflavin and a guanosine 5'-monophosphate.	N/A
10089677	The molecule is a quinoxaline derivative, a secondary amine and a member of imidazoles. It has a role as an adrenergic agonist, an antihypertensive agent and an alpha-adrenergic agonist.	N/A
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.	N/A
6433141	The molecule is a hydrochloride obtained by combining cinacalcet with one molar equivalent of hydrochloric acid. It has a role as a calcimimetic and a P450 inhibitor. It derives from a cinacalcet.	N/A
119058198	The molecule is a hydroperoxy fatty acid that is (14S,15R)-epoxy-(5Z,9E,11Z)-icosatrienoic acid in which the hydroperoxy group is located at position 8S. It has a role as a human xenobiotic metabolite and a mouse metabolite. It is a conjugate acid of an (8S)-hydroperoxy-(14S,15R)-epoxy-(5Z,9E,11Z)-icosatrienoate.	N/A
185639	The molecule is an ultra-long-chain primary fatty alcohol that is dotriacontane 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 derives from a hydride of a dotriacontane.	N/A
4277439	The molecule is a hydroxy monocarboxylic acid anion. It derives from a butyrate. It is a conjugate base of a 2,3-dihydroxy-3-methylbutanoic acid.	N/A
6431015	The molecule is a tricyclic sesquiterpene that is 1,2,3,3a,5a,6,7,8-octahydrocyclopenta[c]pentalene bearing four methyl substituents at positions 1, 3a, 4 and 5a. It has a role as a volatile oil component and a plant metabolite. It is a sesquiterpene and a carbotricyclic compound.	N/A
53792010	The molecule is a pyrimidine ribonucleoside 3'-monophosphate having uracil as the nucleobase. It has a role as an Escherichia coli metabolite. It is a pyrimidine ribonucleoside 3'-monophosphate and a uridine phosphate. It is a conjugate acid of a 3'-UMP(2-).	N/A
38081	The molecule is a pyridinemonocarboxylic acid that is nicotinic acid substituted at position 2 by a (2-methyl-3-oxopropyl)amino group. Used (as its lysine salt) 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, an antipyretic, a platelet aggregation inhibitor, a vasodilator agent, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor and a lipoxygenase inhibitor. It is a pyridinemonocarboxylic acid, an aminopyridine and an organofluorine compound. It derives from a nicotinic acid. It is a conjugate acid of a rucaparib(1-).	N/A
25245840	The molecule is an octadecatetraenoate that is the conjugate base of (6Z,9Z,12Z,15Z)-octadecatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (6Z,9Z,12Z,15Z)-octadecatetraenoic acid.	N/A
11363	The molecule is a methyl ketone that is acetone in which one of the methyl groups has been replaced by a phenyl group. It has a role as a photosensitizing agent, an animal metabolite and a xenobiotic.	N/A
70788998	The molecule is a dipeptide consisting of L-tyrosine substituted on nitrogen and oxygen by 2,4-dinitrophenyl groups and connected to L-glutamine via a peptide bond. It has a role as an epitope. It contains a 2,4-dinitrophenyl group.	N/A
53477563	The molecule is a polyprenyl phospho oligosaccharide that consists of an alpha-D-mannosyl-(1->3)-alpha-D-mannosyl-(1->4)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl moiety linked via a diphospho group to ditrans,octacis-undecaprenol. It is a conjugate acid of an alpha-D-mannosyl-(1->3)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->3)-N-acetyl-alpha-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol(2-).	N/A
5317750	The molecule is a methoxyisoflavone that is isoflavone substituted at positions 4' and 7 by hydroxy and methoxy groups respectively. It has a role as a metabolite, a bone density conservation agent and an apoptosis inhibitor. It is a hydroxyisoflavone and a member of 7-methoxyisoflavones. It derives from a daidzein.	N/A
447568	The molecule is the alpha-anomer of D-mannose 6-phosphate. It has a role as an epitope. It derives from a beta-D-mannose. It is a conjugate acid of an alpha-D-mannose 6-phosphate(2-).	N/A
92434	The molecule is an N-sulfonylurea in which the sulfur atom is attached to a 4-(dimethylamino)-2-methylphenyl group and in which the non-sulfonated nitrogen is substituted by a 3-methoxy-4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl group. It is a herbicide used for the selective control of grasses and broadleaf weeds primarily in corn. It has a role as an EC 2.2.1.6 (acetolactate synthase) inhibitor, a herbicide and an agrochemical. It is a member of benzamides, a N-sulfonylurea, a member of triazoles, a methyl ester and an aromatic ether. It derives from a tert-butanol.	N/A
71464681	The molecule is a tetrapeptide composed of L-glutamine, two L-tyrosine units and L-tryptophan joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-glutamine, a L-tyrosine and a L-tryptophan.	N/A
24802447	The molecule is a 1,3-diglyceride in which the acyl groups at positions 1 and 3 are specified as oleoyl and palmitoyl respectively (the S-stereoisomer). It is a 1-oleoyl-3-palmitoylglycerol and a 1,3-diacyl-sn-glycerol.	N/A
86289484	The molecule is a naphthoate that is the conjugate base of 3-methyl-1-naphthoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a 3-methyl-1-naphthoic acid.	N/A
6276	The molecule is the parent member of the class of propan-1-ols that is propane in which a hydrogen of one of the methyl groups is replaced by a hydroxy group. It has a role as a protic solvent and a metabolite.	N/A
5243870	The molecule is an ammonium ion that results in the protonation of the nitrogen atom of pizotifen. It is a benzocycloheptathiophene and an ammonium ion derivative. It is a conjugate acid of a pizotifen.	N/A
73064	The molecule is an alpha-amino acid that is succinic acid bearing a single amino substituent at position 2. An intermediate in the formation of lysine. It has a role as a mammalian metabolite and a Caenorhabditis elegans metabolite. It is an amino dicarboxylic acid and a non-proteinogenic alpha-amino acid. It is a conjugate acid of a 2-aminoadipate(2-).	N/A
5464032	The molecule is an aralkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a (2-(3-phenylpropyl)-N-(sulfooxy)ethanimidoyl group at the anomeric sulfur. It is an aralkylglucosinolic acid and a monosaccharide derivative. It is a conjugate acid of a glucolimnanthin(1-).	N/A
440064	The molecule is the L-enantiomer of allothreonine. It has a role as an Escherichia coli metabolite and a Saccharomyces cerevisiae metabolite. It is an enantiomer of a D-allothreonine. It is a tautomer of a L-allothreonine zwitterion.	N/A
10257566	The molecule is a steroid glucosiduronic acid that is calcitriol 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 calcitriol. It is a conjugate acid of a calcitriol 25-O-(beta-D-glucuronate).	N/A
11825433	The molecule is a 1-alkyl-sn-glycerol 3-phosphate in which the alkyl group is specified as heptadecyl. It is a conjugate acid of a 1-heptadecyl-sn-glycero-3-phosphate(2-).	N/A
24178773	The molecule is a scalarane sesterterpenoid lactone, a metabolite of marine sponges of the family Thorectidae (order dictyoceratida). It has a role as a metabolite.	N/A
25058109	The molecule is a diterpenoid obtained by hydroxylation of one of the terminal methyl groups of geranylgeraniol. It is a diterpenoid, a glycol and a polyprenol. It derives from an (E,E,E)-geranylgeraniol.	N/A
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 tetracyclic triterpenoid, a cyclic terpene ketone and a gamma-lactone.	N/A
5282452	The molecule is a (6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid diastereoisomer in which the stereocentres beta- and delta- to the carboxy group have R and S configuration, respectively. The drug fluvastatin is an equimolar mixture of this compound and its enantiomer. It is a (6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid and a statin (synthetic). It is a conjugate acid of a (3R,5S)-fluvastatin(1-). It is an enantiomer of a (3S,5R)-fluvastatin.	N/A
126843487	The molecule is a choloyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxodeoxycholic acid. It derives from a 12alpha-hydroxy-3-oxo-5beta-cholan-24-oic acid. It is a conjugate acid of a 3-oxodeoxycholoyl-CoA(4-).	N/A
45266877	The molecule is a butan-4-olide having a [1-(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.	N/A
449688	The molecule is a quaternary ammonium ion that is the hydrate of betaine aldehyde. It is an aldehyde hydrate and a quaternary ammonium ion.	N/A
5328	The molecule is a sulfonamide consisting of 6-methylpyridazine with a 4-aminobenzenesulfonamido group at the 3-position. Generally licensed for veterinary use only against bacterial infections, such as fowl cholera and salmonella infection. It has a role as an antibacterial agent.	N/A
91855781	The molecule is an amino trisaccharide comprising beta-D-galactose, N-acetyl-beta-D-glucosamine and alpha-D-mannose residues linked sequentially (1->4) and (1->2). It is an amino trisaccharide and a glucosamine oligosaccharide.	N/A
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 an organic molecular entity, a prostaglandins B and a prostaglandin carboxylic acid anion. It is a conjugate base of a prostaglandin B2.	N/A
244285	The molecule is a valerate ester that is salicylic acid in which the phenolic hydrogen is replaced by a valeryl (pentanoyl) group. It has a role as a cyclooxygenase 1 inhibitor. It is a member of benzoic acids, a valerate ester and a member of salicylates. It derives from a salicylic acid.	N/A
50909829	The molecule is an anthocyanin cation comprising cyanidin(1+) having a beta-D-glucopyranuronosyl-(1->2)-beta-D-glucopyranosyl residue attached at the 3-position. It is an anthocyanin cation and a beta-D-glucoside. It derives from a cyanidin cation. It is a conjugate acid of a cyanidin 3-O-(2-O-beta-D-glucuronosyl)-beta-D-glucoside betaine.	N/A
5283960	The molecule is a bile acid that is 12alpha-hydroxy-3-oxo-5beta-cholan-24-oic acid carrying an oxo group at position 3 and a hydroxy group at position 7beta. It is a bile acid, a 3-oxo-5beta-steroid, a 7beta-hydroxy steroid and a member of 5beta-cholanic acids.	N/A
104794	The molecule is a steroid alkaloid that is 5alpha-pregnane substituted by a N-methylamino group at position 20 and a beta-N-methylbenzamido group at position 3. Isolated from Sarcococca hookeriana, it exhibits antiplasmodial activity and inhibitory activity against cholinesterase. It has a role as a metabolite, an antiplasmodial drug and an EC 3.1.1.8 (cholinesterase) inhibitor. It is a steroid alkaloid and a member of benzamides. It derives from a hydride of a 5alpha-pregnane.	N/A
228491	The molecule is the 3alpha-stereoisomer of 3-hydroxy-5beta-pregnan-20-one. It has a role as an intravenous anaesthetic, a sedative and a human metabolite. It is a 3-hydroxy-5beta-pregnan-20-one and a 3alpha-hydroxy steroid.	N/A
30231	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 neohesperidosyl group. It has a role as a plant metabolite. It is a neohesperidoside, a dihydroxyflavone, a dimethoxyflavone, a glycosyloxyflavone and a polyphenol. It derives from a 3',5'-di-O-methyltricetin.	N/A
50901029	The molecule is a resin glycoside that is the tetrasaccharide derivative of jalapinolic acid. Isolated from Ipomoea batatas, 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 resin glycoside, a tetrasaccharide derivative, a cinnamate ester, a macrocyclic lactone, a dodecanoate ester and a decanoate ester. It derives from a trans-cinnamic acid and a jalapinolic acid.	N/A
118796909	The molecule is an organic cation obtained by protonation at position 3 in the oxazole ring of indolmycin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate acid of an indolmycin.	N/A
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 8, methyl groups at positions 3 and 4a and a methylidene group at position 6 (the 1S,3S,4S,4aS,9aS stereoisomer). Isolated from the marine algicolous fungus, Xylaria sp. YM 311647, obtained from Azadirachta indica, it shows potent inhibitory activity against C. albicans and Pyricularia oryzae. It has a role as a metabolite and an antifungal agent. It is a member of phenols, a member of xanthones, a secondary alcohol, a tertiary alcohol and an organic heterotricyclic compound.	N/A
43708	The molecule is a cephalosporin compound having (R)-mandelamido and N-methylthiotetrazole side-groups. It has a role as an antibacterial drug. It is a cephalosporin and a semisynthetic derivative. It is a conjugate acid of a cefamandole(1-).	N/A
70697744	The molecule is a sesquiterpenoid that is 1,2,3,4,4a,5,6,8a-octahydronaphthalene which is substituted at positions 1, 4 and 7 respetively by methyl, methylene and isopropyl groups (the 1S,4aS,8aR-diastereoisomer). It is a sesquiterpenoid, a secondary alcohol and an organic heterobicyclic compound.	N/A
126456484	The molecule is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 11-oxo-ETE-CoA. It has a role as a human xenobiotic metabolite. It is a conjugate base of an 11-oxo-ETE-CoA.	N/A
18343309	The molecule is an alkanesulfonate in which the alkyl group directly linked to the sulfonate functionality is ethyl. It is a conjugate base of an ethanesulfonic acid.	N/A
136163229	The molecule is an L-alanine derivative that is isopropyl L-alaninate in which one of the amino hydrogens is replaced by an (S)-([(2R)-1-(6-amino-9H-purin-9-yl)propan-2-yl]oxymethyl)(phenoxy)phosphoryl group. A prodrug for tenofovir, it is used (as the fumarate salt) in combination therapy for the treatment of HIV-1 infection. It has a role as an antiviral drug, a HIV-1 reverse transcriptase inhibitor and a prodrug. It is a L-alanine derivative, a phosphoramidate ester, an ether, a member of 6-aminopurines and an isopropyl ester. It derives from an adenine. It is a conjugate base of a tenofovir alafenamide(1+).	N/A
70678811	The molecule is a cationic sphingoid obtained by protonation of the amino group of 1-deoxysphinganine; major species at pH 7.3. It is a cationic sphingoid and a Deoxysphingoid base. It is a conjugate acid of a 1-deoxysphinganine.	N/A
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.	N/A
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 cyclic terpene ketone, a tetracyclic triterpenoid and a tertiary alcohol.	N/A
12444628	The molecule is a member of the class of catechols that is benzene-1,2-diol substituted by a 9-hydroxy group at position 5 and a linolenyl group at position 4. Isolated from the marine sponge Petrosia, it exhibits antineoplastic activity. It has a role as an antineoplastic agent, an animal metabolite and a marine metabolite. It is a member of catechols and a secondary alcohol.	N/A
6347578	The molecule is a dipeptide obtained by formal condensation of the carboxy group of L-proline with the amino group of L-methionine. It derives from a L-proline and a L-methionine.	N/A
25244039	The molecule is a dicarboxylic acid anion obtained by deprotonation of both carboxy groups of gibberellin A12. It is a gibberellin carboxylic acid anion and a dicarboxylic acid dianion. It is a conjugate base of a gibberellin A12.	N/A
71627264	The molecule is an anthocyanidin 3-O-beta-D-sambubioside having delphinidin as the anthocyanidin component. It has a role as a metabolite and an apoptosis inducer. It derives from a delphinidin.	N/A
52926014	The molecule is a 3-sn-phosphatidyl-L-serine in which the phosphatidyl acyl groups at positions 1 and 2 are specified as hexadecanoyl and octadecanoyl respectively. It has a role as a mouse metabolite. It derives from a hexadecanoic acid and an octadecanoic acid. It is a conjugate acid of a 1-hexadecanoyl-2-octadecanoyl-sn-glycero-3-phospho-L-serine(1-).	N/A
5358363	The molecule is a fatty acid ethyl ester resulting from the formal condensation of the carboxy group of (2E)-hexenoic acid with the hydroxy group of ethanol. It has a role as a metabolite. It derives from a (2E)-hexenoic acid.	N/A
24597	The molecule is a metal cation and a divalent inorganic anion. It is a conjugate base of a dihydrogenchromium. It is a conjugate acid of a dihydrogenchromide(3-).	N/A
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.	N/A
86290125	The molecule is uDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alaninate(3-) in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate acid of an UDP-N-acetyl-alpha-D-muramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alaninate(3-).	N/A
11954140	The molecule is a C21-steroid hormone in which a pregnane skeleton carries oxo substituents at positions 3 and 20 and is unsaturated at C(4)-C(5). As a hormone, it is involved in the female menstrual cycle, pregnancy and embryogenesis of humans and other species. It has a role as a contraceptive drug, a progestin, a progesterone receptor agonist, a human metabolite and a mouse metabolite. It is a 20-oxo steroid, a 3-oxo-Delta(4) steroid and a C21-steroid hormone. It derives from a hydride of a pregnane.	N/A
5280693	The molecule is a polyprenyl glucosyl phosphate in which a glucosyl residue is linked to a undecaprenyl group via a diphospho group. It is a conjugate acid of an alpha-D-glucosyl ditrans,polycis-undecaprenyl diphosphate(2-).	N/A
72193813	The molecule is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (R)-3-hydroxybehenoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-) and a 3-hydroxydocosanoyl-CoA(4-). It is a conjugate base of a (R)-3-hydroxybehenoyl-CoA.	N/A
86583354	The molecule is a lipid A derivative that consists of a linear tetrasaccharide phosphate comprising an N-acetyl-alpha-D-glucosamine residue,an L-glycero-alpha-D-manno-heptose residue phosphoethanolamine-substituted on O-3, another L-glycero-alpha-D-manno-heptose residue 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 icsB mutant of the core oligosaccharide of Neisseria meningitidis. It is a	N/A
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 tripeptoid unit attached to the amino terminus.	N/A
9281	The molecule is an organic chloride salt having tetrazolium blue(1+) as the counterion. It has a role as a dye. It contains a tetrazolium blue(2+).	N/A
5283137	The molecule is a thromboxane B that is thromboxane B2 in which the double bond at position 5-6 has been reduced to a single bond. It is a thromboxanes B and a monocarboxylic acid.	N/A
131841573	The molecule is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-tryptophan; major species at pH 7.3. It is a tryptophan zwitterion and a L-alpha-amino acid zwitterion. It is a tautomer of a L-tryptophan.	N/A
129011085	The molecule is a steroid glucosiduronic acid that is 5alpha-dihydrotestosterone having a single beta-D-glucuronic acid residue attached at position 17. It has a role as a human urinary metabolite. It is a steroid glucosiduronic acid and a 3-oxo-5alpha-steroid. It derives from a 17beta-hydroxy-5alpha-androstan-3-one. It is a conjugate acid of a 5alpha-dihydrotestosterone 17-O-(beta-D-glucuronide)(1-).	N/A
87	The molecule is a 3-hydroxy monocarboxylic acid that is propionic acid in which one of the hydrogens attached to the terminal carbon is replaced by a hydroxy group. It has a role as an Escherichia coli metabolite and a human metabolite. It derives from a propionic acid. It is a conjugate acid of a 3-hydroxypropionate.	N/A
92139	The molecule is a sesquiterpene that is alpha-curcumene in which the p-tolyl group has been reduced to a 4-methylcyclohexa-1,4-dien-1-yl group. It is a sesquiterpene and a cyclohexadiene.	N/A
10237010	The molecule is a tripeptide composed of one L-glutamine and two L-cysteine units joined by peptide linkages. It derives from a L-glutamine and a L-cysteine.	N/A
644065	The molecule is an aminobutanoyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-aminobutanoic acid. It derives from a butyryl-CoA and a 3-aminobutanoic acid. It is a conjugate acid of a 3-aminobutyryl-CoA(3-).	N/A
56927861	The molecule is a tetrahydronicotinamide adenine dinucleotide obtained by formal stereo- and regioselective hydration across the 5,6-double bond in the nicotinyl ring of NADH, with the hydroxy group located at position 6, having (S)-configuration. It is a tetrahydronicotinamide adenine dinucleotide and a hemiaminal. It derives from a NADH. It is a conjugate base of a (S)-NADHX(1+). It is a conjugate acid of a (S)-NADHX(1-).	N/A
3334	The molecule is a member of the class of benzimidazoles that is fenbendazole in which the hydrogen at position 4 on the phenyl ring has been replaced by a hydroxy group. It has a role as a drug metabolite and a marine xenobiotic metabolite. It is a member of benzimidazoles, a carbamate ester, an aryl sulfide and a member of phenols. It derives from a fenbendazole.	N/A
70679193	The molecule is a sphingomyelin 39:1 obtained by formal condensation of the carboxy group of docosanoic acid with the amino group of 15-methylhexadecasphingosine-1-phosphocholine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine and a sphingomyelin 39:1. It derives from a 15-methylhexadecasphing-4-enine and a docosanoic acid.	N/A
5288907	The molecule is a mucopolysaccharide composed of repeating beta-D-glucopyranuronosyl-(1->3)-beta-D-N-acetylgalactosaminyl units. It has a role as a mouse metabolite. It is a conjugate acid of a chondroitin D-glucuronate anion.	N/A
129320392	The molecule is a cationic sphingoid obtained by the protonation of the amino group of sphinga-4E,8E-dienine. It is a conjugate acid of a sphinga-4E,8E-dienine.	N/A
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+).	N/A
13586798	The molecule is a pyridine alkaloid that is 2,2'-bipyridine substituted by a methoxy group at position 4 and an aminocarbonyl 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 aromatic ether, a member of bipyridines, a pyridinecarboxamide and a pyridine alkaloid. It derives from a hydride of a 2,2'-bipyridine.	N/A
16061104	The molecule is an oxo monocarboxylic acid that is pyruvic acid in which two of the methyl hydrogens are substituted by a cyclopentyl group and a 5-carboxypentyl group (the S-enantiomer). It derives from a pyruvic acid. It is a conjugate acid of a prostaglandin A2(1-).	N/A
3008318	The molecule is a fatty amide resulting from the formal condensation of palmitic acid with the primary amino group of (1R,2R)-2-aminononane-1,2,3-triol and in which the primary amino group of the resulting product has been converted into the corresponding alpha-D-morpholine. It is a fatty amide, a secondary alcohol and a member of morpholines. It derives from a hexadecanoic acid.	N/A
12118082	The molecule is an azaphilone that is 9,9a-dihydro-6H-furo[2,3-h]isochromene-6,8(6aH)-dione substituted by methyl groups at positions 3 and 6a and a 2-oxoheptyl group at position 9. It has been isolated from Chaetomium globosum. It has a role as a Chaetomium metabolite. It is a gamma-lactone, an azaphilone, an organic heterotricyclic compound and an enone.	N/A
9884262	The molecule is a naphthochromene that is 4H-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 isolated from fungal strains Phoma and Penicillium and acts as an inhibitor of the enzyme topoisomerase I. It has a role as an antimicrobial agent, an antineoplastic agent, an antiviral agent, an EC 5.99.1.2 (DNA topoisomerase) inhibitor and a Penicillium metabolite. It is a naphthochromene, a member of phenols and a member of p-quinones.	N/A
91847513	The molecule is a disaccharide that is D-galactose in which the hydroxy group at position 2 has been converted into the corresponding alpha-D-mannopyranoside. It is a glycoside, an alpha-D-mannoside and a glycosylgalactose. It derives from a D-galactopyranose.	N/A
45480615	The molecule is a branched pentasaccharide comprised of an alpha-D-glucosyl-(1->4)-beta-D-glucosyl-(1->4)-alpha-D-mannosyl-(1->2)-alpha-D-mannose tetrasaccharide chain, on to the non-reducing mannosyl residue of which is attached an abequosyl residue via a (1->3) linkage.	N/A
72144	The molecule is a sesquiterpenoid that is ferruginol which has been substituted by a (2-methylprop-1-en-1-yl) group at position 4. It has a role as a plant metabolite. It is a sesquiterpenoid, a carbotricyclic compound and a member of phenols. It derives from a ferruginol.	N/A
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.	N/A
16212738	The molecule is a member of 1,3-benzoxazoles, an organic perchlorate salt and a Cy3 dye. It has a role as a fluorochrome. It contains a diOC18(3)(1+).	N/A
41368	The molecule is a member of the class of triazoles that is 3,3-dimethyl-1-(1,2,4-triazol-1-yl)butane-1,2-diol substituted at position O-1 by a biphenyl-4-yl group. It is a member of biphenyls, an aromatic ether, a member of triazoles and a secondary alcohol.	N/A
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.	N/A
2952	The molecule is an imidazolidine-2,4-dione that is hydantoin substituted at position 1 by a [3-(5-nitro-2-furyl)prop-2-en-1-ylidene]amino group (the configuration of the C=C and C=N bonds in the grouping that links the two heterocycles is not specified). A nitrofuran antibiotic with properties similar to nitrofurantoin, furagin is used in the treatment of urinary tract infections. It has a role as an antibacterial drug and an antiinfective agent. It is an imidazolidine-2,4-dione, a nitrofuran antibiotic, an organonitrogen heterocyclic antibiotic and an organooxygen heterocyclic antibiotic. It derives from a semicarbazide.	N/A
91855999	The molecule is an amino trisaccharide comprising alpha-L-fucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose and 2-acetamido-2-deoxy-D-glucopyranose residues joined in sequence by (1->3) and (1->6) glycosidic bonds. It is a member of acetamides, an amino trisaccharide and a glucosamine oligosaccharide.	N/A
246983	The molecule is a 3beta-sterol formed formally by loss of a methyl group from the 14-position of lanosterol. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It derives from a lanosterol.	N/A
25791064	The molecule is a monosaccharide derivative that is trans-sinapyl alcohol attached to a beta-D-glucopyranosyl residue at position 1 via a glycosidic linkage. It has a role as a hepatoprotective agent and a plant metabolite. It is a beta-D-glucoside, a monosaccharide derivative, a primary alcohol and a dimethoxybenzene. It derives from a trans-sinapyl alcohol.	N/A
440717	The molecule is a pyruvic acid compound having a 3-sulfinyl substituent. It has a role as a human metabolite and a mouse metabolite. It is a sulfur-containing carboxylic acid, an organosulfinic acid and a 2-oxo monocarboxylic acid. It derives from a pyruvic acid. It is a conjugate acid of a 3-sulfinatopyruvate(2-).	N/A
70679053	The molecule is a cationic sphingoid that is the conjugate acid of tetradecasphinganine, obtained by protonation of the primary amino function; major species at pH 7.3. It is a conjugate acid of a tetradecasphinganine.	N/A
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-mannosyl residue. It has a role as a marine metabolite. It is an alpha-D-mannoside, a ketone and a monosaccharide derivative.	N/A
45266800	The molecule is poly-L-lysine (n > 40) in which 50-70% of the epsilon-amino groups are substituted with amoxicilloyl groups. It is a random copolymer, a thiazolidinemonocarboxylic acid, a polypeptide and an amino acid amide. It derives from an amoxicillin.	N/A
70678750	The molecule is a member of the class of xanthones that is a dimer isolated from Phomopsis. It exhibits cytotoxic, antimalarial and antitubercular activities. It has a role as a metabolite, an antineoplastic agent, an antitubercular agent and an antimalarial. It is a member of xanthones, a biaryl, a member of phenols and an organic heteroheptacyclic compound.	N/A
5320053	The molecule is a member of the class of 7-hydroxyisoflavones that is isoflavone substituted by hydroxy groups at positions 5, 7 and 4' and a prenyl group at position 3'. It has been isolated from Ficus mucuso. It has a role as a plant metabolite. It derives from an isoflavone.	N/A
441187	The molecule is the 5-phospho derivative of D-arabinose. It is an intermediate in the synthesis of lipopolysaccharides. It is a conjugate acid of an aldehydo-D-arabinose 5-phosphate(2-).	N/A
52924479	The molecule is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl substituents at positions 1 and 2 are specified as stearoyl and alpha-linolenoyl respectively. It derives from an octadecanoic acid and an alpha-linolenic acid. It is a tautomer of a 1-stearoyl-2-alpha-linolenoyl-sn-glycero-3-phosphoethanolamine zwitterion.	N/A
237	The molecule is an aminoquinoline that is quinoline which is substituted at position 4 by a [5-(diethylamino)pentan-2-yl]amino group at at position 7 by chlorine. It is used for the treatment of malaria, hepatic amoebiasis, lupus erythematosus, light-sensitive skin eruptions, and rheumatoid arthritis. It has a role as an antimalarial, an antirheumatic drug, a dermatologic drug, an autophagy inhibitor and an anticoronaviral agent. It is an aminoquinoline, a secondary amino compound, a tertiary amino compound and an organochlorine compound. It is a conjugate base of a chloroquine(2+).	N/A
91666336	The molecule is a nucleoside 3',5'-cyclic phosphorothioate having 7-bromo-7-deazaadenine as the nucleobase (the Sp-stereoisomer). It is a N-glycosylpyrrolopyrimidine, a nucleoside 3',5'-cyclic phosphorothioate and an organobromine compound. It derives from a tubercidin.	N/A
785	The molecule is a benzenediol that is benzene dihydroxylated at positions 1 and 3. It has a role as an erythropoietin inhibitor and a sensitiser. It is a benzenediol and a member of resorcinols.	N/A
25195431	The molecule is a cyanine dye and an organic potassium salt. It has a role as a fluorochrome. It contains a NIR-2(2-).	N/A
6957671	The molecule is an ammonium ion that results from the protonation of the tertiary amino group of lycanthone. It is a conjugate acid of a hycanthone.	N/A
439774	The molecule is a gamma-lactone that is 5-(hydroxymethyl)furan-2(5H)-one substituted at positions 3 and 4 by hydroxy groups (the 5R-stereoisomer). It has a role as a cofactor, an antioxidant and a fungal metabolite. It is a conjugate acid of a dehydro-D-arabinono-1,4-lactone(1-).	N/A
68275	The molecule is an organic chloride salt having 3,7-bis(dimethylamino)phenothiazin-5-ium as the counterion. A commonly used dye that also exhibits antioxidant, antimalarial, antidepressant and cardioprotective properties. It has a role as an EC 1.4.3.4 (monoamine oxidase) inhibitor, an acid-base indicator, a fluorochrome, an antidepressant, a cardioprotective agent, an EC 3.1.1.8 (cholinesterase) inhibitor, a histological dye, an EC 4.6.1.2 (guanylate cyclase) inhibitor, an antioxidant, an antimicrobial agent, a neuroprotective agent, a physical tracer and an antimalarial. It contains a 3,7-bis(dimethylamino)phenothiazin-5-ium.	N/A
227613	The molecule is an aspidosperma alkaloid that is (5alpha,12beta,19alpha)-2,3-didehydroaspidospermidine which is substituted at position 3 by a methoxycarbonyl group. A natural product found in several species in the Apocynaceae (dogbane) family, including Alstonia spatulata. It has a role as a plant metabolite and an antiplasmodial drug. It is an Aspidosperma alkaloid, a methyl ketone, an organic heteropentacyclic compound, an organonitrogen heterocyclic compound, a tertiary amino compound and a secondary amino compound. It is a conjugate base of a (-)-vincadifformine(1+). It is an enantiomer of a (+)-vincadifformine.	N/A
90658838	The molecule is a carotenoid ether that is spirilloxanthin carrying two hydroxy groups, both at position 2. It is a carotenoid ether, a carotenol and a ketone hydrate. It derives from a spirilloxanthin.	N/A
13624	The molecule is a ring assembly consisting of benzimidazole substituted at position 2 by a 2-aminoethyl group. It has a role as a metabolite. It is a member of benzimidazoles and a primary amino compound.	N/A
2730	The molecule is an organic thiophosphate that is O,O-dimethyl hydrogen phosphorothioate in which the hydrogen of the hydroxy group has been replaced by a 3,5,6-trichloropyridin-2-yl group. It has a role as an agrochemical, an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an environmental contaminant, a xenobiotic, an acaricide and an insecticide. It is an organic thiophosphate and a chloropyridine.	N/A
16070014	The molecule is a 3beta-hydroxy steroid, a 14beta-hydroxy steroid, a 5beta-hydroxy steroid, a 19-oxo steroid, a member of cardenolides and a steroid aldehyde. It derives from a 5beta-cardanolide.	N/A
12314983	The molecule is a tetrahydroxyflavan that is (2S)-flavan substituted by hydroxy groups at positions 3, 7, 3' and 4'. 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.	N/A
10434409	The molecule is an epoxide resulting from the oxidation of the double bond at the 2-3 position of aurachin C. It is an epoxide, a member of hydroxylamines, an aromatic ketone and an organic heterotricyclic compound. It derives from an aurachin C.	N/A
16854	The molecule is a phenylurea that is urea in which one of the hydrogens of each amino group is replaced by a chlorine. It is a member of phenylureas and a member of monochlorobenzenes.	N/A
71581248	The molecule is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,4Z,7Z,10Z,13Z,16Z,19Z)-docosaheptaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,4Z,7Z,10Z,13Z,16Z,19Z)-docosaheptaenoyl-coenzyme A.	N/A
71296220	The molecule is a 1-acyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) in which the acyl group is specified as tetradecanoyl (myristoyl); major species at pH 7.3. It is a conjugate base of a 1-tetradecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol).	N/A
130418	The molecule is the 1-O-phospho derivative of galactitol. It has a role as an Escherichia coli metabolite. It is a galactitol derivative, an alditol 1-phosphate and a hexitol phosphate. It derives from a galactitol. It is a conjugate acid of a galactitol 1-phosphate(2-).	N/A
9543115	The molecule is a hydroxy fatty acid anion that is the conjugate base of 6-hydroxyhexanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a medium-chain fatty acid anion and an omega-hydroxy fatty acid anion. It is a conjugate base of a 6-hydroxyhexanoic acid.	N/A
9548817	The molecule is a metalloprotoporphyrin in which the four pyrrole nitrogens of the protoporphyrin moiety are coordinated to iron. It is the most abundant of the heme compounds. It is a heme and a metalloprotoporphyrin.	N/A
118797910	The molecule is an alkylglucosinolic acid in which the alkyl substituent can be any omega-(methylsulfanyl)alkyl group. It is an alkylglucosinolic acid and a sulfoxide. It is a conjugate acid of an omega-[(methylsulfinyl)alkyl]glucosinolate.	N/A
70679211	The molecule is the methyl ester of 5-(hydroxymethyl)pyrrolidine-2-carboxylic acid. It has a role as a metabolite. It is a member of pyrrolidines, a primary alcohol, a methyl ester, an alpha-amino acid ester, a non-proteinogenic amino acid derivative and a secondary amino compound.	N/A
12803277	The molecule is the (R)-enantiomer of the racemic drug proglumide. It is a N(2)-benzoyl-N,N-dipropyl-alpha-glutamine and a D-glutamic acid derivative. It is an enantiomer of a (S)-proglumide.	N/A
10816628	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, an ether and an oxo monocarboxylic acid. It is a conjugate acid of a globostellatate C(1-).	N/A
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-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 beta-D-glucose.	N/A
3799953	The molecule is a primary aliphatic ammonium ion that is the conjugate acid of thiomorpholine-3-carboxylic acid. It is a conjugate acid of a thiomorpholine-3-carboxylate. It is a tautomer of a thiomorpholine-3-carboxylic acid zwitterion.	N/A
108109	The molecule is the epoxide formed from cholest-5-ene by formal addition of oxygen across the 5,6 double bond with beta-configuration at both C-5 and C-6. It has a role as a mouse metabolite. It derives from a hydride of a 5beta-cholestane.	N/A
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 (24S)-3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oic acid.	N/A
440113	The molecule is an aldehyde that consists of acetaldehyde bearing a hydroxy substituent. The parent of the class of phenylacetaldehydes. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is an alpha-CH2-containing aldehyde and a member of phenylacetaldehydes.	N/A
54405360	The molecule is an alpha-D-glucoside consisting of D-glucitol having an alpha-D-glucosyl residue attached at the 4-position. Used as a sugar substitute. It has a role as a metabolite, a laxative and a sweetening agent. It derives from an alpha-D-glucose and a D-glucitol.	N/A
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.	N/A
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, a cyclic ether, an organic heterotricyclic compound and a tricyclic diterpenoid.	N/A
5352715	The molecule is an all-trans-retinyl ester obtained by formal condensation of the carboxy group of tetradecanoic acid with the hydroxy group of all-trans-retinol. It has a role as a human xenobiotic metabolite. It is an all-trans-retinyl ester and a tetradecanoate ester.	N/A
53262846	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 triterpenoid, a hydroxy monocarboxylic acid and a methyl ester.	N/A
122198262	The molecule is a class I yanuthone that is 7-deacetoxyyanuthone A in which the methyl group attached to the epoxy-cyclohexenone ring has been oxidised to the corresponding hydroxymethyl group. It has a role as an Aspergillus metabolite. It is a class I yanuthone, a secondary alcohol and a primary alcohol. It derives from a 7-deacetoxyyanuthone A.	N/A
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-).	N/A
16122585	The molecule is an N-acyl-L-homoserine lactone having 3-oxododecanoyl as the acyl substituent. It has a role as a bacterial metabolite. It is a N-(3-oxododecanoyl)homoserine lactone and a N-acyl-L-homoserine lactone. It is an enantiomer of a N-(3-oxododecanoyl)-D-homoserine lactone.	N/A
9983303	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. Potent and selective 5-HT1B/1D receptor antagonist (pKi values are 8.5 for both guinea pig 5-HT1D and rat 5-HT1B receptors). Displays > 100-fold selectivity over 5HT1A, 5-HT2A, 5-HT2C receptors and other receptor types. Centrally active following oral administration. It is a N-alkylpiperazine, a N-arylpiperazine, a 1,2,4-oxadiazole and a member of benzamides. It is a conjugate base of a GR 127935(1+).	N/A
91825651	The molecule is a member of the class of phosphonic acids that is propylphosphonic acid substituted by hydroxy groups at positions 1 and 2 (the 1S,2S-stereoisomer). It is a member of phosphonic acids, a secondary alcohol and a glycol. It is a conjugate acid of a (1S,2S)-1,2-dihydroxypropylphosphonate(1-).	N/A
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 glycine betaine. It has a role as a bacterial metabolite. It is an acyl-CoA and a quaternary ammonium ion. It derives from a glycine betaine. It is a conjugate acid of a N,N,N-trimethylglycyl-CoA(3-).	N/A
71464679	The molecule is a tetrapeptide composed of L-cysteine, L-phenylalanine and two L-cysteine units joined by peptide linkages. It has a role as a metabolite. It derives from a L-cysteine, a L-phenylalanine and a L-cysteine.	N/A
2916	The molecule is a phosphonic acid in which the hydrogen attached to the phosphorus of phosphonic acid is substituted by a 2-aminoethyl group. It has a role as a metabolite, a human metabolite and a mouse metabolite. It is a member of phosphonic acids and a primary amino compound. It derives from a phosphonic acid. It is a tautomer of a (2-aminoethyl)phosphonic acid zwitterion.	N/A
86289416	The molecule is a cholesteryl ester that is the ethyl ester of cholesteryl octanoic acid. It has a role as an epitope. It is a cholesteryl ester and a 3beta-hydroxy steroid.	N/A
15454172	The molecule is a steroid lactone isolated from Elaeodendron tangenala and Elaeodendron glaucum and exhibits antiproliferative activity against A2780 human ovarian cancer cells. It has a role as a metabolite and an antineoplastic agent. It is an epoxide, a butenolide, a cyclic ether, an organic heterohexacyclic compound and a steroid lactone.	N/A
91861068	The molecule is a branched amino oligosaccharide that is an undecasaccharide 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] and two beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl linear trisaccharide units [linked (1->3) and (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 gluco	N/A
2724275	The molecule is a monocarboxylic acid that is N,N-dimethyl-2-silyltrifluoroacetic acid in which the silyl hydrogen is replaced by a trifluoromethyl group. A selective hepatotoxic agent, it is used in the treatment of cardiac arrhythmias. It has a role as a hepatotoxic agent, a neurotoxin and a hepatotoxic agent. It is a monocarboxylic acid, a member of silyltrifluoroacetic acids and an organosilicon compound.	N/A
15061532	The molecule is a lysophosphatidylcholine 18:0 in which the acyl group is specified as hexadecanoyl (palmitoyl) and is located at position 2. It has a role as a human metabolite. It is a lysophosphatidylcholine(0:0/18:0) and a 1-acyl-sn-glycero-3-phosphocholine. It derives from a hexadecanoic acid.	N/A
239	The molecule is a beta-amino-acid that is isobutyric acid in which one of the methyl hydrogens is substituted by an amino group. It has a role as a metabolite. It derives from an isobutyric acid. It is a conjugate acid of a 3-aminoisobutyrate. It is a tautomer of a 3-aminoisobutanoic acid zwitterion.	N/A
4488496	The molecule is an oxabicycloalkane consisting of p-menthane with an epoxy bridge across positions 1 and 4. It has a role as a plant metabolite, a fumigant insecticide and a central nervous system depressant. It is a cineole and an oxabicycloalkane.	N/A
9548795	The molecule is the conjugate base of crotonic acid; used by some bacterial species as a carbon and energy source. It is a conjugate base of a crotonic acid.	N/A
11391975	The molecule is a sulfuric ester of (3Z,6Z)-dodeca-3,6-dienoic acid. It has a role as a Daphnia pulex metabolite and a kairomone. It is an organic sulfate and a sulfuric ester. It is a conjugate acid of a (3Z,6Z)-dodeca-3,6-dienoate.	N/A
134930	The molecule is a hydrate consisting of sodium thioselenate with 5 mol eq. of water. It has a role as an antidote to cyanide poisoning, a nephroprotective agent and an antifungal drug. It contains a sodium thioselenate.	N/A
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 long-chain fatty acid anion and a hydroxy monounsaturated fatty acid anion. It is a conjugate base of a (9Z)-12-hydroxyoctadec-9-enoic acid.	N/A
6857599	The molecule is a phosphoamino acid consisting of L-proline having a phospho group attached at the primary nitrogen of the glycine ring. It has a role as a fundamental metabolite. It is a phosphoamino acid and a L-proline derivative. It is a conjugate acid of a psilocybin(1-).	N/A
14211805	The molecule is an alkyl-gibberellin that is gibberellin A1 carrying an extra methyl substituent at position 2beta (3beta using gibbane skeletal numbering).	N/A
91862576	The molecule is a trisaccharide consisting of two alpha-D-galactose residues and a beta-D-glucose at the reducing end in a linear sequence and joined by (1->4) linkages.	N/A
25201398	The molecule is a member of the class of ethanolamines that is 2-aminoethanol in which one of the hydrogens of the amino group is replaced by an acetyl group. It has a role as a metabolite. It is a member of ethanolamines, a member of acetamides and a monocarboxylic acid amide.	N/A
53469059	The molecule is a member of the class of quinazolines that is quinazoline which is substituted at positions 2 and 4 by 6-methylpyridin-2-yl and 6-(aminocarbonyl)quinolin-4-yl groups, respectively. It is an ALK5 and PKN3 kinase inhibitor. It has a role as an EC 2.7.11.30 (receptor protein serine/threonine kinase) inhibitor and an antineoplastic agent. It is a member of quinazolines, a member of quinolines, a member of methylpyridines, a secondary amino compound, an aromatic amine and a member of methylpyridines.	N/A
70680316	The molecule is a linear amino trisaccharide consisting of a chain of N-acetyl-beta-D-glucosamine, N-acetyl-beta-D-galactosamine and alpha-D-mannose residues linked sequentially (1->3) and (1->4). It is an amino trisaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.	N/A
135421845	The molecule is an organic chloride salt having 3-amino-7-(dimethylamino)-2-methylphenothiazin-5-ium (tolonium) as the counterion. It is a blue nuclear counterstain that can be used to demonstrate Nissl substance and is also useful for staining mast cell granules, both in metachromatic and orthochromatic techniques. It has a role as a fluorochrome, a histological dye and a diagnostic agent. It contains a tolonium.	N/A
25244632	The molecule is a zwitterion that is derived from 1D-3-amino-1-guanidino-1,3-dideoxy-scyllo-inositol 6-phosphate by deprotonation of the phosphate OH groups and protonation of the amino and guanidino groups. It is a tautomer of a 1D-3-amino-1-guanidino-1,3-dideoxy-scyllo-inositol 6-phosphate.	N/A
91825738	The molecule is an 3-hydroxy-fatty acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-hydroxyoctanoyl-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-hydroxyoctanoyl-CoA.	N/A
25244685	The molecule is a dicarboxylic acid anion obtained by deprotonation of both carboxy groups of gibberellin A17. It is a dicarboxylic acid dianion and a gibberellin carboxylic acid anion. It is a conjugate base of a gibberellin A17.	N/A
16059194	The molecule is uDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alaninate(3-) in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate acid of an UDP-N-acetyl-alpha-D-muramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alaninate(3-).	N/A
676034	The molecule is a member of the class of chromones that is chromone which is substituted by a 2-(4-methoxyphenyl)ethyl group at position 2. It is found in agarwood, a fragrant resinous heartwood from trees of the genus Aquilaria. It has a role as a plant metabolite. It is a member of chromones and a monomethoxybenzene. It derives from a chromone.	N/A
73416455	The molecule is a 2-methyl fatty acid that is hexadecanoic (palmitic) acid bearing a methyl substituent at position 2. It is a 2-methyl fatty acid and a fatty acid 14:0. It derives from a hexadecanoic acid. It is a conjugate acid of a (R)-2-methylhexadecanoate.	N/A
5362376	The molecule is a hydrochloride salt obtained by reaction of equimolar amounts of tamsulosin and hydrogen chloride. A dopamine D2 receptor agonist which also has D1 and D2 agonist properties, it is used in the management of Parkinson's disease, although it was withdrawn from the U.S. and Canadian markets in 2007 due to an increased risk of cardiac valve dysfunction. It has a role as an antiparkinson drug and a dopamine agonist. It contains a tamsulosin(1+).	N/A
445963	The molecule is an L-alpha-amino acid ester obtained by formal condensation of the carboxy group of L-homoserine with the hydroxy group of glycine. It has a role as a metabolite. It is a L-alpha-amino acid ester and a glycine derivative.	N/A
5281692	The molecule is a trihydroxyflavone that is myricetin in which the hydroxy groups at positions 3 and 4' are replaced by methoxy groups. It has been isolated from Combretum quadrangulare. It has a role as a plant metabolite. It is a trihydroxyflavone and a trimethoxyflavone. It derives from a myricetin.	N/A
70789051	The molecule is a anionic ceramide phosphoinositol compound having a hexacosanoyl group attached to the ceramide nitrogen and no hydroxylation at C-4 of the long-chain base or at C-2 or C-3 of the very-long-chain fatty acid. Major species at pH 7.3 It is an inositol phosphodihydroceramide(1-) and an Ins-1-P-Cer-A 44:0(1-). It is a conjugate base of an Ins-1-P-Cer(d18:0/26:0).	N/A
91828291	The molecule is tetraanion of (24R,25R)-3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oyl-CoA arising from deprotonation of phosphate and diphosphate OH groups. It is a conjugate base of a (24R,25R)-3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oyl-CoA.	N/A
160556	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.	N/A
45266658	The molecule is conjugate base of N(1)-(5-phospho-D-ribosyl)glycinamide. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a N(1)-(5-phospho-D-ribosyl)glycinamide.	N/A
91854390	The molecule is a trisaccharide consisting of D-mannose at the reducing end having a beta-D-galactofuranosyl-(1->6)-alpha-D-mannosyl moiety attached at the 6-position. It has a role as a carbohydrate allergen.	N/A
16139605	The molecule is a corticotropin-releasing hormone from human/rat composed of Ser, Glu, Glu, Pro, Pro, Ile, Ser, Leu, Asp, Leu, Val, Phe, His, Leu, Leu, Arg, Glu, Val, Leu, Glu, Met, Ala, Arg, Ala, Glu, Gln, Leu, Ala, Gln, Gln, Ala, His, Ser, Asn, Arg, Lys, Leu, Met, Glu, Ile and Ile-NH2 residues joined in sequence. It is a corticotropin-releasing hormone and a peptidyl amide.	N/A
22873440	The molecule is an organic triphosphate formed by condensation between the gamma-phospho group of uridine 5'-triphosphate and prenol (gamma,gamma-dimethylallyl alcohol). It derives from an UTP and a prenol.	N/A
44542228	The molecule is a juvenile hormone that is methyl farnesoate in which the 6,7 and 10,11-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.	N/A
9853053	The molecule is a tertiary carboxamide resulting from the formal condensation of the carboxy group of lomitapide with the amino group of 2-[1,1'-bi(cyclohexyl)-2-yl]ethylamine. It has a role as an antineoplastic agent. It is a member of lomitapides, a monocarboxylic acid amide, an organofluorine compound, a tertiary carboxamide and a member of biphenyls. It derives from a lomitapide.	N/A
89216	The molecule is the 4-acetyl derivative of phenylalanine. It has a role as an antidepressant, an EC 1.4.3.4 (monoamine oxidase) inhibitor and a sympathomimetic agent. It is a member of acetamides and a member of phenols.	N/A
91760	The molecule is an aromatic ketone that is cyclohexa-1,3-dione in which one of the hydrogens at position 2 is substituted by a 4-chloro-2-sulfophenyl group, while the other is substituted by a methylsulfonyl group. 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 monochlorobenzenes, an aromatic ketone and a member of cyclohexanones.	N/A
135567475	The molecule is a glycophytoceramide having a 4-O-benzyl-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.	N/A
86289949	The molecule is an organic cation obtained by protonation of the four amino groups of N(4)-aminopropylspermidine. 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)-aminopropylspermidine.	N/A
21158466	The molecule is an icosatetraenoate that is the conjugate base of (5S)-hydroperoxy-18-hydroxy-EPE, arising from deprotonation of the carboxylic acid group; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is a conjugate base of a (5S)-hydroperoxy-18-hydroxy-EPE.	N/A
68911	The molecule is an artemisinin derivative in which the lactone of (+)-artemisinin has been converted into the corresponding lactol 2-aminoethyl ether [beta (S) configuration at the new stereocentre]. It is an artemisinin derivative and a primary amino compound.	N/A
72193672	The molecule is a C-glycosyl compound that is isoorientin in which the hydroxyl hydrogen at position 7 is replaced by a 6-sinapoylglucosyl 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 trans-sinapic acid.	N/A
50909875	The molecule is a glycosyl alditol that is D-galactitol in which the hydroxy groups at positions 2 and 3 have been converted into the corresponding alpha-L-fucopyranosyl and alpha-D-galactopyranosyl derivatives, respectively.	N/A
440033	The molecule 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 an enantiomer of a D-2-amino-3-oxobutanoic acid.	N/A
58891638	The molecule is an organic cation that is the conjugate acid of vorapaxar, obtained by protonation of the tertiary amino group. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a vorapaxar.	N/A
5287939	The molecule is a cholesterol ester obtained by the formal condensation of cholesterol with cis-9-heptadecenoic acid. It has a role as a mouse metabolite. It derives from a (9Z,12Z)-heptadecenoic acid.	N/A
1292	The molecule is a 2-hydroxy monocarboxylic acid that is lactic acid in which one of the methyl hydrogens is substituted by a phenyl group. It has a role as a human metabolite. It derives from a rac-lactic acid. It is a conjugate acid of a 3-phenyllactate.	N/A
70678883	The molecule is an amino trisaccharide comprising alpha-L-fucose, beta-D-galactose and N-acetyl-D-glucosamine residues linked sequentially (1->2) and (1->4). It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide.	N/A
92136174	The molecule is a polysaccharide consisting of alpha-D-Glcp-(1->2)-alpha-D-Glcp-(1->3)-alpha-D-Glcp-(1->3)-alpha-D-Manp-(1->2)-beta-D-Manp-(1->2)-alpha-D-Manp-(1->3)-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-alpha-D-GlcpNAc in which the beta-D-Manp- residue attached to the beta-D-Glcp residue is glycosylated at position 6 by an alpha-D-mannopyranosyl group, which in turn is substituted at positions 3 and 6 by 2-O-alpha-D-mannopyranosyl-alpha-D-mannopyranosyl groups.	N/A
56927824	The molecule is an ammonium ion resulting from the protonation of the amino group of 2-methyl-1-phenylethanamine; major microspecies at pH 7.3. It is a conjugate acid of a 2-methyl-1-phenylethanamine.	N/A
91855664	The molecule is a trisaccharide consisting of two alpha-D-galactose residues and a D-glucose at the reducing end in a linear sequence and joined by (1->4) linkages.	N/A
240	The molecule is a benzaldehyde carrying a formyl group at position 4. It has a role as a nematicide and a plant metabolite.	N/A
10931377	The molecule is a epoxide carrying methyl and vinyl substituents at position 2 (the R-enantiomer). It is an epoxide and an olefinic compound.	N/A
75734	The molecule is an oxopurine in which the purine ring is substituted by oxo groups at positions 2, 6, and 8. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a tautomer of a 2,6-dihydroxy-7,9-dihydro-8H-purin-8-one, a 9H-purine-2,6,8-triol, a 7H-purine-2,6,8-triol, a 1H-purine-2,6,8-triol and a 5,7-dihydro-1H-purine-2,6,8(9H)-trione.	N/A
86289750	The molecule is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from (11R)-11-hydroxylauric 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#20 and an (11R)-11-hydroxylauric acid.	N/A
118797913	The molecule is an L-lysine derivative that is L-lysine having a 1-carboxyethyl group attached to the side-chain amino group. It is a L-lysine derivative and a non-proteinogenic L-alpha-amino acid. It is a conjugate acid of a N(6)-(1,2-dicarboxylatoethyl)-L-lysine(3-).	N/A
3016406	The molecule is a member of the class of morpholines that is morpholine substituted by a 3-aminopropyl group a the N atom. It is a member of morpholines and a primary amino compound. It derives from a morpholine.	N/A
72715779	The molecule is a branched beta-D-glucan that consists of a beta-1,3-linked nonaglucan backbone with a beta-1,3-glucotetraose branch at the 6-O-position of the nonaglucan central sugar unit.	N/A
5424	The molecule is the hydrate of tetrahydroxy-1,4-benzoquinone. The number of water molecules of crystallization (n) is variable, although most commonly the dihydrate (shown in the diagram) is formed in the solid phase. It contains a tetrahydroxy-1,4-benzoquinone.	N/A
91997555	The molecule is a hydrochloride obtained by combining 4,4'-carbonimidoylbis(N,N-dimethylaniline) with one molar equivalent of hydrogen chloride. A fluorescent stain for demonstrating acid fast organisms in a method similar to the Ziehl Neelsen. It also can be used to make a fluorescent Schiff reagent. It has a role as a fluorochrome and a histological dye. It contains an auramine O(1+).	N/A
480859	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 a prenyl group at position 6. It has been isolated from Glycyrrhiza uralensis. It has a role as a plant metabolite. It is a member of hydroxyisoflavans, an aromatic ether and a methoxyisoflavan.	N/A
65858	The molecule is a naphthalenesulfonic acid in which the sulfo group is linked to position 2 of the naphthalene ring. It has a role as an environmental contaminant and a xenobiotic.	N/A
16441	The molecule is a member of the class of cyclohexadienes that is cyclohexa-1,3-diene substituted by a 3-oxobut-1-en-1-yl group at position 1 and by a methyl group at position 4 respectively. It has a role as a human urinary metabolite and a flavouring agent. It is a cyclohexadiene and a methyl ketone.	N/A
34230	The molecule is a polyether antibiotic produced by a strain of Streptomyces mutabilis NRRL 8088. It has a role as a bacterial metabolite and an ionophore. It is a polyether antibiotic, a spiroketal, a 3-hydroxy monocarboxylic acid, a cyclic hemiketal and a member of oxolanes. It is a conjugate acid of a mutalomycin(1-).	N/A
146672232	The molecule is a trihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 3, 5 and 7 and a methyl group at position 8 respectively. It has a role as a plant metabolite. It is a trihydroxyflavanone, a member of dihydroflavonols and a secondary alpha-hydroxy ketone. It derives from a (2S)-flavanone.	N/A
129626820	The molecule is a cholanic acid conjugate anion that is the conjugate base of 7-oxoglycodeoxycholic 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-oxoglycodeoxycholic acid.	N/A
185588	The molecule is the (R)-enantiomer of 2-(4-chloro-2-methylphenoxy)propanoic acid; the inactive stereoisomer of the racemic herbicide mecoprop. It is a conjugate acid of a (R)-2-(4-chloro-2-methylphenoxy)propanoate. It is an enantiomer of a (S)-2-(4-chloro-2-methylphenoxy)propanoic acid.	N/A
440192	The molecule is a methyl ketone that is acetone substituted by a phenyl group at position 1. It is a member of benzenes and a methyl ketone.	N/A
442333	The molecule is a bisbenzylisoquinoline alkaloid that is (1beta)- berbaman which has been substituted by methyl groups at the 2 and 2' positions, by methoxy groups at the 6, 6', and 12 positions, and by a hydroxy group at position 7. Isolated from Stephania tetrandra, it has been found to possess neuroprotective and anti-tumour activity. It has a role as an antineoplastic agent, an anti-inflammatory agent, an antioxidant, an anti-HIV-1 agent, a neuroprotective agent and a plant metabolite. It is a macrocycle, a bisbenzylisoquinoline alkaloid and an aromatic ether.	N/A
56927916	The molecule is a hydroxy fatty acid anion that is the conjugate base of 6-hydroxy-3-isopropenylheptanoic acid, arising from deprotonation of the carboxy group. Product of the hydrolysis of 4-isopropenyl-7-methyloxepan-2-one. It is a hydroxy fatty acid anion and a branched-chain fatty acid anion. It is a conjugate base of a 6-hydroxy-3-isopropenylheptanoic acid.	N/A
135398513	The molecule is an oxopurine that is guanine substituted by a [(1,3-dihydroxypropan-2-yl)oxy]methyl group at position 9. Ganciclovir 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 oxopurine and a member of 2-aminopurines. It derives from a guanine.	N/A
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.	N/A
4687	The molecule is a trimethylxanthine in which the three methyl groups are located at positions 1, 3, and 7. A purine alkaloid that occurs naturally in tea and coffee. It has a role as a central nervous system stimulant, an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor, an adenosine receptor antagonist, an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor, a ryanodine receptor agonist, a fungal metabolite, an adenosine A2A receptor antagonist, a psychotropic drug, a diuretic, a food additive, an adjuvant, a plant metabolite, an environmental contaminant, a xenobiotic, a human blood serum metabolite, a mouse metabolite and a mutagen. It is a purine alkaloid and a trimethylxanthine.	N/A
3083930	The molecule is a triterpenoid that is (2S)-1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-ol substituted by methyl groups at the 1, 1, 4a, and 6 positions and substituted at position 5 by a 2-[(4aR,8aR)-2,4a,7,7-tetramethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethyl group. It is a triterpenoid, a secondary alcohol and a member of octahydronaphthalenes.	N/A
5281674	The molecule is flavone substituted with hydroxy groups at C-4', -5, -6 and -7. It has a role as a metabolite. It derives from an apigenin. It is a conjugate acid of a scutellarein(1-).	N/A
14016224	The molecule is a steroid glucosiduronic acid that is 2-hydroxyestrone having a single beta-D-glucuronic acid residue attached at position 3. It is a beta-D-glucosiduronic acid, a 2-hydroxy steroid, a steroid glucosiduronic acid and a 17-oxo steroid. It derives from a 2-hydroxyestrone. It is a conjugate acid of a 2-hydroxyestrone 3-O-(beta-D-glucuronide)(1-).	N/A
16091524	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 2. 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 member of catechols, a monosaccharide derivative, a phenylethanoid and a carboxylic ester.	N/A
71728437	The molecule is a 2,3-diacyl-sn-glycerol with oleoyl as 2-acyl group and palmitoyl as the 3-acyl group. It is a 2,3-diacyl-sn-glycerol and a 1-palmitoyl-2-oleoylglycerol. It is an enantiomer of a 1-palmitoyl-2-oleoyl-sn-glycerol.	N/A
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 F470.	N/A
92136184	The molecule is a mycolate ester formed by esterification of (2R,3R,20Z,35Z)-3-hydroxy-2-tetracosanylhexapentaconta-20,35-dienoic acid with the 6-OH of beta-D-glucose. (C80 is the average tail length of a reported naturally occurring range of 72-86 carbon atoms.) It derives from a D-glucopyranose.	N/A
8691	The molecule is a hydrochloride that is the dihydrochloride of 4,4'-[1,3-phenylenebis(diazene-2,1-diyl)]di(benzene-1,3-diamine). Bismarck brown Y is a metachromatic dye which stains acid mucins yellow. It is also a constituent of Papanicolaou's EA solutions, used for cervical, and other smears. It has a role as a histological dye, a fluorochrome and an allergen. It contains a basic brown 1.	N/A
5460822	The molecule is an optically active form of tyrosinate(1-). It has a role as a fundamental metabolite. It is a conjugate base of a tyrosinate(1-). It is an enantiomer of a tyrosinate(1-).	N/A
445408	The molecule is a pyrimidine nucleoside in which thymine is attached to ribofuranose via a beta-N(1)-glycosidic bond. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from a thymine. It is a conjugate acid of a thymidine(1-).	N/A
24857881	The molecule is an organic heterotetracyclic compound with formula C23H27ClO6 isolated from Chaetomium globosum. It exhibits antifungal activity against plant pathogenic fungi. It has a role as an antifungal agent and a Chaetomium metabolite. It is an enone, an organochlorine compound, a lactol, an organic heterotetracyclic compound and a delta-lactone.	N/A
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-).	N/A
46931145	The molecule is cobamide in which 5-hydroxy-1H-benzimidazole is attached by a glycosyl link from its N-1 to the C-1 of the ribose moiety. It has a role as a cofactor. It is a conjugate base of a 5-hydroxybenzimidazolylcob(I)amide(1+).	N/A
11860154	The molecule is the trialkylammonium ion resulting from the protonation of the amino group of neopinone. It is a conjugate acid of a neopinone.	N/A
24970705	The molecule is a diterpenoid of the clerodane group isolated from the leaves and twigs of Casearia membranacea. It exhibits significant cytotoxicity against human prostrate (PC-3) cancer cells. It has a role as a metabolite and an antineoplastic agent. It is an organic heterotricyclic compound, a diterpenoid, an oxacycle and a cyclic ether.	N/A
12574	The molecule is phenol substituted with iodo and nitro groups at the 3 and 5 positions respectively. It is an organoiodine compound and a member of 3-nitrophenols.	N/A
545690	The molecule is a triacyl-sn-glycerol in which the which the acyl groups at positions 1 and 2 are specified as hexadecanoyl, while that at position 3 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.	N/A
10009567	The molecule is a member of the class of tetracenomycins that is 8-demethyltetracenomycin 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 a tetracenomycin, a member of phenols, an enone, an alpha-L-rhamnoside, an enol ether, a monosaccharide derivative, a methyl ester, a cyclic ketone and a tertiary alpha-hydroxy ketone. It derives from a tetracenomycin C.	N/A
5651756	The molecule is an N-acylglycinate that is the conjugate base of N-benzyloxycarbonylglycine; major species at pH 7.3. It is a conjugate base of a N-benzyloxycarbonylglycine.	N/A
480787	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 prenyl group at position 6 and a 2,4-dihydroxyphenyl group at position 3. Isolated from Glycyrrhiza uralensis, it exhibits antispasmodic activity. It has a role as an antispasmodic drug and a plant metabolite. It is a member of coumarins, an aromatic ether and a member of resorcinols.	N/A
121232664	The molecule is a hydroxylamine that is alpha-linolenic acid substituted by a hydroxy group at position 3. It has a role as a plant metabolite and a member of jasmonates. It derives from an alpha-linolenic acid.	N/A
6438398	The molecule is an all-trans-retinyl ester obtained by formal condensation of the carboxy group of palmitic (hexadecanoic acid) with the hydroxy group of all-trans-retinol. It is a retinyl palmitate and an all-trans-retinyl ester. It derives from an all-trans-retinol.	N/A
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.	N/A
6443013	The molecule is a 13-HODE in which the stereocentre at position 13 has S-configuration. It is a conjugate acid of a 13(S)-HODE(1-).	N/A
22642043	The molecule is an aryl sulfate that is pyridine-3-sulfate substituted by a hydroxy group at position 4. It has a role as a human metabolite, a mouse metabolite and a human metabolite. It is a member of pyridines and an aryl sulfate. It derives from a pyridine-3-sulfate. It is a conjugate acid of a 4-hydroxypyridine-3-sulfate(1-).	N/A
146672236	The molecule is a phenolate anion resulting from removal of the proton from the phenolic hydroxy group of (3,5-dichloro-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 (3,5-dichloro-2,4,6-trihydroxyphenyl)hexan-1-one.	N/A
104730	The molecule is a 1,2-glycol compound produced via reaction of ethylene oxide with water. It has a role as a metabolite, a toxin, a solvent and a mouse metabolite. It is a glycol and an ethanediol.	N/A
5357283	The molecule is a cinnamate ester obtained by the formal condensation of the hydroxy of coniferol with the carboxy group of trans-4-coumaric acid. It is a cinnamate ester and a member of guaiacols. It derives from a trans-4-coumaric acid and a coniferol.	N/A
87206149	The molecule is an alpha,beta-unsaturated monocarboxylic acid that is nona-2,4-dienoic acid carrying hydroxy and oxo substituents at positions 2 and 6 respectively. It has a role as a bacterial xenobiotic metabolite. It is a 6-oxo monocarboxylic acid, a 2-hydroxy monocarboxylic acid and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a 2-hydroxynona-2,4-dienoate.	N/A
5282432	The molecule is the hydrochloride salt of SKF-96365. It is a TRP channel blocker. It has a role as a TRP channel blocker, an apoptosis inducer, an autophagy inducer, a GABA antagonist, an antineoplastic agent, a calcium channel blocker and a platelet aggregation inhibitor. It contains a SKF-96365 free base(1+).	N/A
9830520	The molecule is a second generation cephalosporin antibiotic. It has a role as an antibacterial drug. It is a conjugate acid of a cefuzonam(1-).	N/A
6420241	The molecule is a fatty nitrile obtained by formal condensation of oleic acid and oleyl alcohol. It has a role as a plant metabolite. It derives from an oleic acid.	N/A
12304609	The molecule is a monoterpenoid that is hexahydro-1-benzofuran-2-one carrying two methyl substituents at positions 3 and 6 as well as two methyl substituents at positions 5 and 6 (the 3R,3aR,5S,6S,7aR-diastereomer). It has a role as a plant metabolite. It is a monoterpenoid, a member of benzofurans, a gamma-lactone and a diol.	N/A
91845897	The molecule is a linear amino pentasaccharide comprising N-acetyl-alpha-D-galactosamine, N-acetyl-beta-D-galactosamine, alpha-D-galactose, beta-D-galactose and D-glucose residues linked sequentially (1->3), (1->3), (1->4) and (1->4). It is an amino pentasaccharide and a galactosamine oligosaccharide.	N/A
72193723	The molecule is an acyl-CoA oxoanion that is the pentaanion of (S)-3-hydroxydecanedioyl-CoA, arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is a conjugate base of a (3S)-hydroxydecanedioyl-CoA.	N/A
13475120	The molecule 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 has a role as a plant growth stimulator.	N/A
12835430	The molecule is a phenylpropanoid that is trans-p-coumaryl alcohol in which the hydrogen from the allylic hydroxy group is replaced by an acetyl group. It is a phenylpropanoid, a member of phenols and an acetate ester. It derives from a trans-p-coumaryl alcohol.	N/A
86289524	The molecule is an organic anion that is the conjugate base of pyrano[3',4':6,7]indole, arising from selective deprotonation of the 3-hydroxy group; major species at pH 7.3. It is a conjugate base of a pyrano[3',4':6,7]indole.	N/A
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.	N/A
131953084	The molecule is a steroid glucuronide anion that is the conjugate base of calcidiol 25-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It derives from a calcidiol. It is a conjugate base of a calcidiol 25-O-(beta-D-glucuronide).	N/A
42603598	The molecule is the stable isotope of magnesium with relative atomic mass 25.9723. The least abundant (3.09 atom percent) isotope of naturally occurring magnesium.	N/A
16203739	The molecule is a hydrochloride obtained by combining irinotecan with one molar equivalent of hydrochloric acid. Used (in the form of the 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 contains a rolapitant(1+).	N/A
9543319	The molecule is dicarboxylate anion of 2-amino-3-(3-oxoprop-1-enyl)but-2-enedioic acid; major species at pH 7.3. It is a conjugate base of a 2-amino-3-(3-oxoprop-1-enyl)but-2-enedioic acid.	N/A
1865	The molecule is a pyrimidone that is uracil which is substituted at positions 1, 5, and 6 by a 4,5-dihydro-1H-imidazol-2-yl group, methyl group, and hydroxy group, respectively. It has a role as a HIV-1 reverse transcriptase inhibitor and an antiviral drug. It is a pyrimidone, an aminopyrimidine, a ring assembly and a primary alcohol.	N/A
11546620	The molecule is a hydroxamic acid that is N-hydroxy-3-methylbenzamide in which the the hydrogens at positions 2 and 5 have been replaced by benzyl[(4-morpholinyl)methyl]amino and (S)-(2-morpholin-4-yl)methyl groups, respectively. It is a cell-permeable, potent, selective, and reversible inhibitor of matrix metallopeptidase-9 (MMP-9, EC 3.4.24.35). It has a role as an EC 3.4.24.35 (gelatinase B) inhibitor. It is a hydroxamic acid, a member of morpholines, a secondary amino compound and a tertiary alcohol.	N/A
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.	N/A
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 glycolithocholic acid glycinate.	N/A
135956784	The molecule is a tripeptide composed of AcTyrGlyGly with a (4-arsonophenyl)diazenyl group at the 3-position on the tyrosine phenyl ring. It is a monoazo compound, a tripeptide and an organoarsenic compound.	N/A
132282128	The molecule is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#7-CoA; major species at pH 7.3. It is a conjugate base of an oscr#7-CoA.	N/A
51041098	The molecule is a sesquiterpenoid of the class of nardosinane-type terpenoids isolated from the Formosan soft coral Lemnalia flava, and has been shown to exhibit neuroprotective activity. It has a role as a neuroprotective agent and a coral metabolite. It is a cyclic ether, a cyclic ketone, an organic heterotetracyclic compound and a sesquiterpenoid.	N/A
5288076	The molecule is an anthracycline that is the 4'-epi-isomer of doxorubicin. It has a role as an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor, an antineoplastic agent and an antimicrobial agent. It is an anthracycline, a deoxy hexoside, an anthracycline antibiotic, an aminoglycoside, a monosaccharide derivative, a member of p-quinones, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It derives from a doxorubicin. It is a conjugate acid of a 4'-epidoxorubicinium.	N/A
5459811	The molecule is a triterpenoid that is squalene substituted at position 12 by a hydroxy group (the R-enantiomer). It has a role as a bacterial metabolite. It is a triterpenoid and a secondary alcohol. It derives from a hydride of a squalene.	N/A
90470232	The molecule is a hydrate that is the tetrahydrate form of manganese(II) chloride. It has a role as a nutraceutical and a MRI contrast agent. It is a hydrate, an inorganic chloride and a manganese coordination entity. It contains a manganese(II) chloride.	N/A
86289431	The molecule is the cationic sphingoid resulting from the protonation of the amino group of sphingosine. It has a role as a human metabolite. It is a conjugate acid of a sphingosine. It is an enantiomer of a L-erythro-sphingosine(1+).	N/A
119249	The molecule is a sulfonium compound in which the substituents on sulfur are three methyl groups. It is found in the midgut gland of the sea hare, Aplysia brasiliana, and exhibits probable ability to inhibit cholinergic responses. It has a role as an animal metabolite.	N/A
22563	The molecule is a diamino-1,3,5-triazine that is N,N'-di(propan-2-yl)-1,3,5-triazine-2,4-diamine substituted by a chloro group at position 6. It has a role as a herbicide, an environmental contaminant and a xenobiotic. It is a chloro-1,3,5-triazine and a diamino-1,3,5-triazine.	N/A
52922491	The molecule is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at positions 1 and 2 are specified as heptadecanoyl and (9Z,12Z)-octadecadienoyl respectively. It has a role as a mouse metabolite. It derives from a heptadecanoic acid and a linoleic acid.	N/A
6994839	The molecule is a polar amino acid zwitterion of L-ornithine. It is an ornithinium(1+) and a polar amino acid zwitterion. It is a conjugate base of a L-ornithinium(2+). It is a conjugate acid of a L-ornithine.	N/A
71464625	The molecule is a tetrapeptide composed of L-aspartic acid, two L-leucine units, 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 and a L-serine.	N/A
18596452	The molecule is a purine ribonucleoside 5'-monophosphate that is adenosine 5'-monophosphate substituted on N-6 by geminal methyl groups. It derives from an adenosine 5'-monophosphate.	N/A
121490127	The molecule is a fatty acid methyl ester resulting from the formal condensation of the carboxy group of 9(R)-HPODE with methanol. It derives from a methyl linoleate and a 9(R)-HPODE.	N/A
92729	The molecule is a member of the class of chromanols that is (+)-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.	N/A
135510207	The molecule is a diamino-1,3,5-triazine that is 1,3,5-triazin-2-ol substituted by an isopropyl group at position 4 and a methyl group at position 6. It is metabolite of the herbicide isoproturon. It has a role as a marine xenobiotic metabolite. It is a diamino-1,3,5-triazine and a heteroaryl hydroxy compound.	N/A
440349	The molecule is a N-acyl-L-glutamic acid and a tricarboxylic acid. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a N-(3-carboxylatopropanoyl)-L-glutamate(3-).	N/A
16061132	The molecule is a HETE that consists of arachidonic acid bearing an additional hydroxy substituent at position 16. It is a HETE and a secondary allylic alcohol. It derives from an icosa-5,8,11,14-tetraenoic acid. It is a conjugate acid of a 16-HETE(1-).	N/A
44229184	The molecule is an N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate(2-) in which the anomeric centre connected to the diphosphate group has alpha-configuration. It is a conjugate base of a N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphate.	N/A
6570	The molecule is a methyl ketone that is pent-1-ene substituted by an oxo group at position 4. It has a role as a metabolite. It is a methyl ketone and an olefinic compound.	N/A
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 is a 1-acyl-2-tetradecanoyl-sn-glycero-3-phosphate and a tetradecanoate ester. It derives from a heptadecanoic acid. It is a conjugate acid of a 1-heptadecanoyl-2-myristoyl-sn-glycero-3-phosphate(2-).	N/A
251590	The molecule is a 16alpha-hydroxy steroid that is estriol in which the hydroxy group at position 17 has been epimersied from beta- to alpha- configuration. It is a metabolite of estradiol and a selective estrogen receptor beta (ER-beta) agonist. It has a role as an estrogen receptor agonist, a human urinary metabolite and an estrogen. It is a 16alpha-hydroxy steroid, a 17alpha-hydroxy steroid and a 3-hydroxy steroid. It derives from a hydride of an estrane.	N/A
44140558	The molecule is a cationic fluorescent dye derived from 9-phenylxanthene. It has a role as a fluorochrome. It is a xanthene dye and an organic cation.	N/A
135420630	The molecule is an oxopurine in which the purine ring is substituted by oxo groups at positions 2, 6, and 8. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a tautomer of a 2,6-dihydroxy-7,9-dihydro-8H-purin-8-one, a 9H-purine-2,6,8-triol, a 7H-purine-2,6,8-triol, a 1H-purine-2,6,8-triol and a 5,7-dihydro-1H-purine-2,6,8(9H)-trione.	N/A
637090	The molecule is a pentadienoic acid with the double bonds at positions 2 and 4. It is a pentadienoic acid and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a penta-2,4-dienoate.	N/A
16722151	The molecule is an indolocarbazole alkaloid that is 4'-N-demethyl staurosporine substituted by a 2-(2-aminoethoxy)ethoxy group at position 7. Isolated from Cystodytes solitus, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is an indolocarbazole, an indolocarbazole alkaloid, an organic heterooctacyclic compound and a member of guaiacols. It derives from a staurosporine.	N/A
91825677	The molecule is a lipid A derivative that consists of a branched decasaccharide made up from two galactose, give glucose, one N-acetylglucosamine and two Kdo (one at the reducing end) units connected to lipid A via an alpha-(2->6)-linkage. It is a member of lipid As and a dodecanoate ester.	N/A
440333	The molecule is a N(2)-acyl-L-ornithine. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a N(2)-succinyl-L-ornithinate(1-).	N/A
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 is a conjugate acid of a 1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)(1-).	N/A
6559	The molecule is a nitrile that is pentanenitrile in which one of the alpha-hydrogens is replaced by an isopropyl group. It is a nitrile and a primary aliphatic amine. It derives from an isopropylamine.	N/A
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.	N/A
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.	N/A
6537198	The molecule is an indolylmethylglucosinolic acid that is glucobrassicin bearing a hydroxy substituent at position 4 on the indole ring. It is an indolyl carbohydrate and an indolylmethylglucosinolic acid. It derives from a glucobrassicin. It is a conjugate acid of a 4-hydroxyglucobrassicin(1-).	N/A
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 resolvin E1(1-).	N/A
11629084	The molecule is a cinnamate ester obtained by the formal condensation of hydroxy groups at positions 1, 3, 4 and 5 of (-)-quinic acid with the carboxy group of four molecules of trans-caffeic acid respectively. It has a role as a plant metabolite. It derives from a trans-caffeic acid and a (-)-quinic acid.	N/A
129626825	The molecule is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of S-[(2E,6E)]-farnesyl-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-[(2E,6E)-farnesyl]-L-cysteine.	N/A
2911	The molecule is a piperidine substituted at position 1 by a 3-hydroxy-3,3-diphenylpropyl group. It has a role as a muscle relaxant and an antiparkinson drug. It is a tertiary alcohol and a member of piperidines.	N/A
129011031	The molecule is a peptide anion that is the conjugate base of gamma-Glu-Gly, 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-Gly.	N/A
8174	The molecule is an octanol carrying the hydroxy group at position 1. It has a role as a plant metabolite. It is an octanol and a primary alcohol.	N/A
44587217	The molecule is a tetracyclic triterpenoid that is chrysene which has been fully hydrogenated except for a double bond between the 12 and 12a positions and which is substituted by methyl groups at positions 1, 1, 4b, 6a, 8 and 10a positions, and by a 4-methylpent-3-en-1-yl group at position 8 (the 2S,4aS,4bR,6aS,8R,10aR,10bS-diastereoisomer). It has been isolated from the root bark of the Panamanian tree Maytenus blepharodes. It has a role as a metabolite. It is a tetracyclic triterpenoid and a secondary alcohol.	N/A
8316	The molecule is an aminonaphthalenesulfonic acid that is 2-naphthalenesulfonic acid substituted by an amino group at position 7 and a hydroxy group at position 4 respectively. It has a role as a metabolite. It is an aminonaphthalenesulfonic acid and a member of naphthols.	N/A
57339289	The molecule is an ammonium ion resulting from the protonation of the amino group of 10-deoxymethymycin. Major species at pH 7.3. It is an organic molecular entity and an ammonium ion derivative. It is a conjugate acid of a 10-deoxymethymycin.	N/A
10334284	The molecule is a trihydroxyanthraquinone that is 1,3,7-trihydroxy-9,10-anthraquinone which is by methoxy groups at positions 2 and 8, and by a methyl group at position 6.	N/A
9810996	The molecule is a dipeptide obtained by formal condensation of the carboxy group of N-[(benzyloxy)carbonyl]-L-valine with the amino group of L-phenylalanine. 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 3.4.22.53 (calpain-2) inhibitor, an EC 3.4.22.52 (calpain-1) inhibitor, an EC 3.4.23.46 (memapsin 2) inhibitor, an antileishmanial agent and an apoptosis inhibitor. It is an aldehyde, a dipeptide and a carbamate ester.	N/A
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 conjugate base of an oxidized dinoflagellate luciferin.	N/A
5461136	The molecule is an arsenite ion resulting from the removal of a proton from two of the hydroxy groups of arsenous acid. It is an arsenite ion and a divalent inorganic anion. It is a conjugate base of an arsenite(1-). It is a conjugate acid of an arsenite(3-).	N/A
54749447	The molecule is a tricarboxylic acid trianion resulting from deprotonation of the three carboxy groups of 4-carboxy-2-hydroxy-cis,cis-muconic acid; major species at pH 7.3. It is a conjugate base of a 4-carboxy-2-hydroxy-cis,cis-muconic acid.	N/A
70697865	The molecule is a steroid saponin isolated from Ornithogalum thyrsoides 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, 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.	N/A
331383	The molecule is a C21-steroid that is cortisol in which the 21-hydroxy group has been oxidised to the corresponding aldehyde. It is a 21-oxo steroid, a 20-oxo steroid, a 3-oxo-Delta(4) steroid, an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid, a C21-steroid, a steroid aldehyde and a tertiary alpha-hydroxy ketone. It derives from a progesterone. It derives from a hydride of a 5alpha-pregnane.	N/A
10316307	The molecule is a member of the class of imidazoles that is 1H-imidazole which is substituted by a 2-(2,4-dichlorophenyl)-6-(1-fluoroethyl)-1H-pyrazol-1-yl group at position 2. It is a member of imidazoles, a dichlorobenzene, a member of monofluorobenzenes and a secondary alcohol.	N/A
11954144	The molecule is an androstanoid having 17beta-hydroxy and 3-oxo groups, together with unsaturation at C-4-C-5.. It has a role as an androgen, a human metabolite, a Daphnia magna metabolite and a mouse metabolite. It is a 17beta-hydroxy steroid, an androstanoid, a fluorinated steroid and a 3-oxo-Delta(4) steroid.	N/A
2531	The molecule is an organic cation obtained by protonation of the imidazole group of (S)-sertaconazole It is a conjugate acid of a (S)-sertaconazole. It is an enantiomer of an arasertaconazole(1+).	N/A
6726	The molecule is a member of the class of piperidines that is N-methylpiperidine in which the phenyl group is substituted at position 4 by a pyridin-2-yl group and in which the hydrogen attached to the nitrogen is replaced by a 1-phenylcyclohex-1-yl group. It has a role as a H1-receptor antagonist, a sedative, an antiemetic, a local anaesthetic, an antiemetic and an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It is a member of piperidines, a tertiary amino compound and a tertiary amino compound. It derives from a N-methylpiperidine.	N/A
134814695	The molecule is an organophosphate oxoanion resulting from the removal of two protons from the carboxy group of ditrans,polycis-dodecaprenyl phosphate. It is a conjugate base of a ditrans,polycis-dodecaprenyl phosphate.	N/A
522689	The molecule is a metal cation and a monoatomic trication. It has a role as a human metabolite, an Escherichia coli metabolite, a mouse metabolite and a cofactor.	N/A
53344620	The molecule is a member of the class of pyrrolopyridines that is pyrrolo[2,1-f][1,2,4]pyrazine which is substituted at positions 2 and 5 by pyrrolidin-1-yl and (1H-pyrrol-2-yl)methyl groups, respectively. It is a potent and selective inhibitor of cAMPK (AMP-activated protein kinase, EC 3.4.22.15). It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is a pyrrolopyridine, a member of pyrrolidines, a member of pyrrolidines and a tertiary amino compound.	N/A
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 3-hydroxy fatty acid anion and a medium-chain fatty acid anion. It is a conjugate base of a 3-hydroxydecanoic acid.	N/A
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.	N/A
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 carboxy group at position 30. It has a role as an immunomodulator and a plant metabolite. It is a pentacyclic triterpenoid, a cyclic terpene ketone and a hydroxyaldehyde. It derives from a hydride of an oleanane.	N/A
25203302	The molecule is a monohydroxybenzoate. It derives from a benzoate and a 2,6-dibromophenol. It is a conjugate base of a 3,5-dibromo-4-hydroxybenzoic acid.	N/A
5941539	The molecule is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of (2E)-2-cyano-3-(3,4-dimethylphenyl)prop-2-enoic acid with the amino group of 2-aminopropan-1-ol. It is a monocarboxylic acid amide, a nitrile, an aromatic ether and a member of phenols.	N/A
5280891	The molecule is a thromboxane B that is thromboxane B2 in which the double bond at position 5-6 has been reduced to a single bond. It is a thromboxanes B and a monocarboxylic acid.	N/A
70698002	The molecule is a pentacyclic triterpenoid that is betulinic acid carrying an additional alpha-hydroxy group at position 2. It has been isolated from Breynia fruticosa. It has a role as a plant metabolite. It is a pentacyclic triterpenoid and a dihydroxy monocarboxylic acid. It derives from a betulinic acid. It derives from a hydride of a lupane.	N/A
6440428	The molecule is a fatty alcohol 20:1 that is icosanol containing a double bond located at position 11 (the 11Z-geoisomer). It is a fatty alcohol 20:1 and a primary alcohol.	N/A
53239710	The molecule is an organophosphate oxoanion resulting from deprotonation of the carboxy and phosphate OH groups of N-acetyl-D-fucosaminyl undecaprenyl diphosphate; major species at pH 7.3. It is an organophosphate oxoanion, a monocarboxylic acid anion and a N-acyl-D-fucosaminyl undecaprenyl diphosphate(2-). It is a conjugate base of a N-acetyl-D-fucosaminyl undecaprenyl diphosphate.	N/A
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.	N/A
5281671	The molecule is an extended flavonoid that is 4H,8H-pyrano[2,3-f]chromen-4-one substituted by a 3,4-dihydroxyphenyl group at position 2, hydroxy group at position 5 and geminal methyl groups at position 8. It is isolated from the roots of Artocarpus chama and exhibits cytotoxicity against a panel of human tumour cell lines like breast adenocarcinoma, ovarian carcinoma, ileocecal carcinoma and melanoma. It has a role as a metabolite and an antineoplastic agent. It is a trihydroxyflavone, an extended flavonoid and a pyranochromane.	N/A
86289120	The molecule is a carbohydrate sulfonate that is D-fructofuranose-1-phosphate in which the hydroxy group at at position 6 is replaced by a sulfo group. It has a role as a metabolite. It is a carbohydrate sulfonate and a carbohydrate phosphate. It derives from a D-fructofuranose. It is a conjugate acid of a 6-deoxy-6-sulfo-D-fructofuranose 1-phosphate(3-).	N/A
13633097	The molecule is an organochlorine compound that is 2-chloroacetamide substituted by a 2,4-dimethylthiophen-3-yl and a 1-methoxypropan-2-yl group at the nitrogen atom. It is a member of thiophenes, an aromatic amide, an ether and an organochlorine compound.	N/A
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 a SO-thioperoxol, an amino-acid betaine and a L-histidine derivative. It derives from an ergothioneine.	N/A
5018	The molecule is a hydrochloride resulting from the reaction of equimolar amounts of clomipramine and hydrogen chloride. 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, a serotonergic antagonist, a serotonergic drug and an anticoronaviral agent. It contains a clomipramine(1+).	N/A
70678902	The molecule is a 1,2-diacyl-3-alpha-D-galactosyl-sn-glycerol in which the acyl groups at positions 1 and 2 are palmitoyl (hexadecanoyl) and cis-vaccenoyl [(11Z)-octadec-11-enoyl] respectively. Found in Streptococcus pneumoniae. It has a role as a Streptococcus pneumoniae metabolite.	N/A
10465927	The molecule is a tripeptide composed of glycine, L-alanine and L-aspartic acid joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a glycine, a L-alanine and a L-aspartic acid.	N/A
3858	The molecule is a dicarboxylic acid that is phenylacetic acid in which one of the hydrogens at position 2 is substituted by a carboxylic acid group. It is a dicarboxylic acid and a member of phenylacetic acids. It derives from a phenylacetic acid. It is a conjugate acid of a tropate.	N/A
11953899	The molecule is a disaccharide derivative that is isovitexin substituted at position 2'' on the glucose ring by a beta-D-glucosyl residue. It has a role as a metabolite. It is a C-glycosyl compound, a cinnamate ester, a disaccharide derivative and a trihydroxyflavone. It derives from an isovitexin and a beta-D-glucose.	N/A
23706902	The molecule is an organic sodium salt that is a monosodium salt of eurysterol B hydrogen sulfate. 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-). It derives from a hydride of a 5alpha-cholestane.	N/A
70679234	The molecule is a phenolate anion that is the conjugate base of 2-hydroxy-1,4-naphthoquinone, obtained by deprotonation of one of the two ortho-hydroxy groups. Major structure at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 2-hydroxy-1,4-naphthoquinone.	N/A
12309527	The molecule is a 3beta-hydroxy steroid, a 12beta-hydroxy steroid, a 14beta-hydroxy steroid and a 16beta-hydroxy steroid. It derives from a hydride of a 5beta-cardanolide.	N/A
5320946	The molecule is a monomethoxyflavone that is scutellarein methylated at position 6. It has a role as an apoptosis inducer, an anti-inflammatory agent, an antioxidant, an anticonvulsant, an antineoplastic agent and a plant metabolite. It is a trihydroxyflavone and a monomethoxyflavone. It derives from a scutellarein.	N/A
90658487	The molecule is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3,22-dioxochol-4-ene-24-oyl-CoA; major species at pH 7.3. It is a conjugate base of a 3,22-dioxochol-4-en-24-oyl-CoA.	N/A
25113191	The molecule is an acyl-AMP(1-) obtained by deprotonation of the phosphate OH group of dodecanoyl-AMP; major species at pH 7.3. It is a conjugate base of a dodecanoyl-AMP.	N/A
6436173	The molecule is a member of the class of rifamycins that is rifamycin itself in which the hydroxy hydrogen at position 21 has been replaced by a phosphono group. It is a member of rifamycins, a N-iminopiperazine, a N-methylpiperazine, a cyclic ketal, a hydrazone, a semisynthetic derivative and a phosphate monoester. It derives from a rifampicin. It is a conjugate acid of a 21-phosphorifampicin(2-).	N/A
97142	The molecule is a monohydroxyflavone that is 5-hydroxyflavone which is substituted by methoxy groups at positions 3,3',4' and 7. It has a role as a plant metabolite. It is a tetramethoxyflavone, a member of 3'-methoxyflavones and a monohydroxyflavone. It is a conjugate acid of a 5-hydroxy-3,3',4',7-tetramethoxyflavone(1-).	N/A
136041719	The molecule is the streptothricin acid obtained by hydrolysis of the lactam group of streptothricin D. It is a conjugate acid of a streptothricin D acid (pH 7.3).	N/A
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-).	N/A
761520	The molecule is a methyl ester resulting from the formal condensation of the carboxy group of 4-(methylsulfanyl)phenol with methanol. It has a role as a plant metabolite. It is a methyl ester and an aryl sulfide.	N/A
2723810	The molecule is an organic sodium salt comprising equal numbers of sodium and glycolate ions. It has a role as a keratolytic drug. It contains a glycolate.	N/A
91819816	The molecule is an acyl-CoA oxoanion arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions of (3S)-hydroxyadipyl-CoA. It derives from an oxoacid. It is a conjugate base of a (3S)-3-Hydroxyadipyl-CoA.	N/A
440236	The molecule is an aminoacyl phosphate consisting of N-acetyl-L-2-aminoadipic acid having the phosphate group located at the 6-position. It derives from a L-2-aminoadipic acid. It is a conjugate acid of a N-acetyl-L-2-aminoadipate 6-phosphate(3-).	N/A
86583397	The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 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 5-epi-valiolone 7-phosphate.	N/A
9875401	The molecule is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 5-(2-chlorophenyl)-4-(4-fluorophenyl)-1,3-oxazole-4-carboxylic acid with the amino group of 1,3-thiazol-2-amine. Used for treatment of bronchial asthma and chronic obstructive pulmonary disease. It has a role as a phosphodiesterase IV inhibitor and an anti-asthmatic drug. It is a member of 1,3-thiazoles, an organochlorine compound, an aromatic amide, a member of monochlorobenzenes and a monocarboxylic acid amide.	N/A
440834	The molecule is a tetrahydroxyflavan in which the four hydroxy substituents are located at positions 4, 4', 5 and 7. It has a role as a metabolite.	N/A
86289455	The molecule is the conjugate base of (9Z,11E,13S,14Z)-13-hydroperoxyoctadeca-9,11,14-trienic acid. It derives from a (9Z,11E,14Z)-octadeca-9,11,14-trienoate. It is a conjugate base of a (9Z,11E,13S,14Z)-13-hydroperoxyoctadecatrienoic acid.	N/A
5353	The molecule is a sulfone that is diphenylsulfone in which the hydrogen atom at the 4 position of each of the phenyl groups is substituted by an ethoxy group. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a sulfone, an aromatic ether and a member of pyridines.	N/A
5283468	The molecule is a 1-monoglyceride resulting from the formal condensation of the carboxy group of (11Z)-icosenoic acid (also known as gondoic acid) with one of the primary hydroxy groups of glycerol. It is an organic molecular entity and a 1-monoglyceride.	N/A
69602	The molecule is a pyrazine that is substituted by an acetylamino group at position 2. It has a role as a metabolite. It is a member of pyrazines and a member of acetamides.	N/A
441005	The molecule is a member of the cadinene family of sesquiterpenes in which the double bonds are located at the 4-4a and 7-8 positions, and in which the isopropyl group at position 1 is cis to the hydrogen at the adjacent bridgehead carbon (the 1R,8aS-enantiomer). It is a cadinene and a delta-cadinene. It is an enantiomer of a (+)-delta-cadinene.	N/A
5707	The molecule is an N-substituted amine that is thieno[2,3-d]amine in which one of the hydrogens attached to the nitrogen is replaced by a 3-methylbut-2-en-1-yl group. A fungicide used to control grey mould on fruit, vegetables and ornamentals as well as leaf scab on pome fruit. Also commonly employed to control Botrytis cinerea throughout the winemaking process in grapes, must, fermenting must and wine. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is a N-substituted amine, a secondary amino compound and an olefinic compound.	N/A
133052557	The molecule is a member of the class of benzoic acids that is benzoic acid substituted by an acetoxy group at position 2 and a p-acetylphenyl group at position 5. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a member of benzoic acids and a member of phenyl acetates.	N/A
45480588	The molecule is a glycopeptidolipid antigen from clinically prominent members of the Mycobacterium avium serocomplex. It has a role as an antigen.	N/A
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-).	N/A
21625899	The molecule is a tetracyclic triterpenoid isolated from Aglaia foveolata and Aglaia abbreviata. It has a role as a plant metabolite. It is a tetracyclic triterpenoid, a cyclic terpene ketone, a tertiary alcohol and a member of oxolanes. It derives from a hydride of a dammarane.	N/A
24778881	The molecule is a phosphatidylcholine 40:1 in which the acyl groups specified at positions 1 and 2 are octadecanoyl and (13Z)-docosenoyl respectively. It derives from an erucic acid and an octadecanoic acid.	N/A
213043	The molecule is a 5-[(2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl)methyl]pyrimidine-2,4-diamine in which the chiral centre has R configuration. It has a role as an EC 1.5.1.3 (dihydrofolate reductase) inhibitor and an antibacterial drug. It is an enantiomer of a (S)-iclaprim.	N/A
10447175	The molecule is a HODE that consists of 9Z,11E,15Z-octadecatrienoic acid carrying a 13-hydroxy substituent. It has a role as a metabolite. It is a conjugate acid of a 13-HODE(1-).	N/A
5270765	The molecule is an alkaloid that is manzamine A 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 A.	N/A
49866464	The molecule is a purine ribonucleoside 5'-monophosphate that is adenosine 5'-monophosphate substituted on N-6 by geminal methyl groups. It derives from an adenosine 5'-monophosphate.	N/A
6736	The molecule is an indole alkaloid fundamental parent with a structure of 9H-beta-carboline carrying a methyl substituent at C-1. It has been isolated from the bark of Sickingia rubra, Symplocus racemosa, Passiflora incarnata, Peganum harmala, Banisteriopsis caapi and Tribulus terrestris, as well as from tobacco smoke. It is a specific, reversible inhibitor of monoamine oxidase A. It has a role as an anti-HIV agent, a plant metabolite and an EC 1.4.3.4 (monoamine oxidase) inhibitor. It is an indole alkaloid, an indole alkaloid fundamental parent and a harmala alkaloid.	N/A
53354908	The molecule is a dihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5 and 7 and methoxy groups at positions 6 and 8. Isolated from Pisonia aculeata, it exhibits antitubercular activity. It has a role as an antitubercular agent and a plant metabolite. It is a dihydroxyflavanone, a monomethoxyflavanone, a member of 4'-hydroxyflavanones and a member of 4'-methoxyflavanones. It derives from a (2S)-flavanone.	N/A
54675756	The molecule is a hexadienedioic acid compound having a 2-hydroxy substituent and with configuration (2Z,4E). It is a hexadienedioic acid and a 2-hydroxydicarboxylic acid. It derives from a muconic acid. It is a conjugate acid of a (2Z,4E)-2-hydroxymuconate(2-).	N/A
18618641	The molecule is a hydrate derived from vanadyl sulfate (number of water molecules is not specified). It is a hydrate, a vanadium coordination entity and a metal sulfate. It contains a vanadyl sulfate.	N/A
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 acid of a neurotensin.	N/A
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-).	N/A
45480624	The molecule is a branched octasaccharide phosphate comprising a D-galactose residue, a D-glucose residue, an N-acetyl-D-glucosamine residue, 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. Corresponds to the lgtA mutant of the core oligosaccharide of Neisseria meningitidis. It is an octasaccharide phosphate and an amino octasaccharide.	N/A
70680319	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 at O-2 by a beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl tetrasaccharide unit and the one at O-6 being substituted also at both O-2 and O-6 by beta-D-galactosyl-	N/A
91851125	The molecule is an amino trisaccharide consisting of alpha-L-fucopyranose, 3-O-methyl-beta-D-galactopyranose and 2-acetamido-2-deoxy-D-glucopyranose residues joined in sequence by (1->2) and (1->4) glycosidic bonds. It is a member of acetamides and an amino trisaccharide.	N/A
25203591	The molecule is a dicarboxylic acid dianion obtained via deprotonation of both carboxy groups of 2-oxo-2H-pyran-4,6-dicarboxylic acid; major species at pH 7.3. It is a conjugate base of a 2-oxo-2H-pyran-4,6-dicarboxylic acid.	N/A
594	The molecule is an alpha-amino acid having the structure of valine substituted at the beta position with a sulfanyl group. It is a non-proteinogenic alpha-amino acid and a thiol.	N/A
485851	The molecule is a tetracyclic diterpenoid consisting of sordaricin in which the primary hydroxy hydrogen has been replaced by a 6-deoxy-beta-D-altropyranosyl group. It has a role as a fungal metabolite. It is a tetracyclic diterpenoid, a monosaccharide derivative, a glycoside, an aldehyde, a bridged compound and a 3-oxo monocarboxylic acid. It is a conjugate acid of a 4'-O-demethylsordarin(1-).	N/A
121225529	The molecule is a polyprenyl glycosyl diphosphate having eleven prenyl units and with 4-O-[di(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-[di(2R)-1-glycerylphosphonato]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphate(4-).	N/A
170404	The molecule is an ortho-fused heteroarene that is a benzopyridine in which the N atom not directly attached to the benzene ring. It is a mancude organic heterobicyclic parent, an azaarene, an ortho-fused heteroarene and a member of isoquinolines.	N/A
6428178	The molecule is an organic heteropentacyclic compound that is p-xylene in which the 2-3 and 5-6 bonds of the benzene ring have each been fused with the b edge of a benzothiophene moiety. It has a role as a mutagen. It is an organic heteropentacyclic compound and an organosulfur heterocyclic compound.	N/A
11794029	The molecule is an extended flavonoid that is (2S)-flavanone substituted b y hydroxy groups at positions 5 and 2', prenyl group at position 3 and a gem-dimethylpyran ring fused across positions 7 and 8. Isolated from Dalea boliviana, it exhibits inhibitory activity against tyrosinase. It has a role as an EC 1.14.18.1 (tyrosinase) inhibitor and a plant metabolite. It is an extended flavonoid, a dihydroxyflavanone and an organic heterotricyclic compound.	N/A
126843499	The molecule is an aldonolactone phosphate comprising D-glucono-1,5-lactone having the phosphate group at the 6-position. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a D-glucono-1,5-lactone. It is a conjugate acid of a 6-O-phosphonato-D-glucono-1,5-lactone(2-).	N/A
92389	The molecule is an aromatic ether, a member of chlorobenzenes and a C-nitro compound. It has a role as an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor and a herbicide.	N/A
51351667	The molecule is a beta-D-galactoside comprising phenyl beta-D-galactoside having a 15-(ethyldisulfanyl)pentadecanoyl group attached at the 6-position. It is a beta-D-galactoside, an organic disulfide and a monosaccharide derivative.	N/A
51351799	The molecule is a cyclic tetrapyrrole anion obtained by the deprotonation of the four carboxy functions of Fe-coproporphyrin III. It has a role as a cofactor. It is a cyclic tetrapyrrole anion and a tetracarboxylic acid anion. It is a conjugate base of a Fe-coproporphyrin III.	N/A
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->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->6)	N/A
25127112	The molecule is a pyrazolopyrimidine that is pyrazolo[1,5-a]pyrimidine which is substituted at positions 3, 5, and 7 by cyano, cyclohexyl, and phosphate groups, respectively (the S enantiomer). It is a DYRK2 and CSNK2A2 kinase inhibitor. 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, an antineoplastic agent and an apoptosis inducer. It is a pyrazolopyrimidine, a member of cyclohexanols, a nitrile, a substituted aniline, a secondary amino compound, a member of cyclohexanols and a phosphate insecticide.	N/A
7918	The molecule is an acetate ester that is butyl acetate substituted by an oxo group at position 3. It has a role as a metabolite. It derives from a butyl acetate.	N/A
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, a member of pyridines and a difluorobenzene.	N/A
47472	The molecule is a member of the class of imidothioates that is the S-4-chlorobenzyl thioester of N-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanimidothioic acid. Used to control a range of fungal diseases affecting fruit, vegetables, turf and ornamentals. It has a low mammalian toxicity and shows a moderate level of toxicity to fish, daphnia and earthworms but is relatively non-toxic to honey bees, birds and algae. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is a dichlorobenzene, a member of triazoles, a member of monochlorobenzenes, an imidothioate, a conazole fungicide and a triazole fungicide.	N/A
4474580	The molecule is a tricarboxylic acid that is hexane-1,2,4-tricarboxylic acid bearing a ethylenediamine substituent at position 6 (the 1Z,2Z-isomer). It is a conjugate acid of a ethylenediaminetriacetic acid anion.	N/A
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 2-hydroxybutanoic acid It is a hydroxy fatty acyl-CoA and a short-chain fatty acyl-CoA. It derives from a 2-hydroxybutyric acid. It is a conjugate acid of a 2-hydroxybutanoyl-CoA(4-).	N/A
53262295	The molecule is the monohydrochloride salt of (S)-ropivacaine. It has a role as a local anaesthetic. It contains a (S)-ropivacaine(1+). It is an enantiomer of a (R)-ropivacaine hydrochloride (anhydrous).	N/A
11883	The molecule is a dinitrotoluene in which the methyl group is ortho to one of the nitro groups and para to the other. It is the most common isomer of dinitrotoluene.	N/A
12009	The molecule is a pyrimidone that is uracil with a methyl group at position 3. It has a role as a metabolite. It is a pyrimidone and a nucleobase analogue. It derives from a uracil.	N/A
4383090	The molecule is a methyl-branched fatty acid that is henicosanoic acid substituted by a methyl group at position 20. It is a branched-chain saturated fatty acid, a long-chain fatty acid and a methyl-branched fatty acid. It derives from a henicosanoic acid.	N/A
91819843	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)-2-methylbut-2-enoic acid. It is a conjugate acid of an (E)-2-methylbut-2-enoyl-CoA(4-).	N/A
66633409	The molecule is an aryl sulfate that is 4-hydroxystyrene in which the hydroxy group has been replaced by a sulfooxy group. It has a role as a human xenobiotic metabolite. It is an aryl sulfate and a member of styrenes. It derives from a 4-hydroxystyrene. It is a conjugate acid of a 4-vinylphenol sulfate(1-).	N/A
4095	The molecule is a monocarboxylic acid amide that is butanamide substituted by two phenyl groups at position 2 and a methyl group at position 4. It has a role as an antifungal agent. It is a monocarboxylic acid amide and a tertiary amino compound.	N/A
20846129	The molecule is the (S)-enantiomer of 3-hydroxy-3-methyl-2-oxopentanoic acid. It is a 3-hydroxy monocarboxylic acid, a 2-oxo monocarboxylic acid and a secondary alpha-hydroxy ketone. It derives from a valeric acid. It is a conjugate acid of a (S)-3-hydroxy-3-methyl-2-oxopentanoate. It is an enantiomer of a (R)-3-hydroxy-3-methyl-2-oxopentanoic acid.	N/A
441321	The molecule is a member of the class of hydroxyfluorenes that is 9H-fluorene substituted by hydroxy groups at positions 3 and 4. It has a role as a mouse metabolite.	N/A
5702546	The molecule is a daphnane-type orthoester diterpene with potential cholesterol-lowering activity, found exclusively in plants of the family Thymelaeaceae. It is a diterpene alkaloid, an ortho ester, an epoxide and a tertiary alpha-hydroxy ketone. It derives from a daphnane.	N/A
643966	The molecule is a 1-phosphatidyl-1D-myo-inositol 5-phosphate in which both phosphatidyl acyl groups are specified as palmitoyl (hexadecanoyl). It is a 1-phosphatidyl-1D-myo-inositol 5-phosphate and a 1,2-dipalmitoylglycero-3-phospho-(1'-D-myo-inositol-5'-phosphate). It derives from a hexadecanoic acid.	N/A
521280	The molecule is a glycol that is 1,2-butanediol carrying an additional methyl substituent at position 2. It derives from a hydride of an isopentane.	N/A
895	The molecule is a fatty amide consisting of hexanoic acid with an amine hydrogen substituted by a 6-aminohexyl group. It is a primary amino compound, a secondary amino compound and a fatty amide. It derives from a hexanoic acid.	N/A
72715759	The molecule is a cyclic peptide antibiotic that is A47934 lacking the O-sulfo group; it is produced by a strain of Streptomyces toyocaensis. It has a role as a fungal metabolite. It is a cyclic ether, a heterodetic cyclic peptide, an organochlorine compound, a peptide antibiotic and a polyphenol. It is a conjugate acid of an A41030A(1-).	N/A
24502	The molecule is a hydrate that is the monohydrate form of potassium citrate. It has a role as a diuretic. It contains a potassium citrate (anhydrous).	N/A
46931172	The molecule is a 7Fe-V-9S-X-homocitryl cluster, the structure of which is assumed to be analogous to the 7Fe-Mo-9S-X-homocitryl cluster. The identity of the X atom is not known, possibly carbon or oxygen. It has a role as a cofactor.	N/A
20849182	The molecule is a steroid glucosiduronic acid that is chenodeoxycholic acid having a single beta-D-glucuronic acid residue attached at position 6. It has a role as a human urinary metabolite. It is a beta-D-glucosiduronic acid, a dicarboxylic acid and a steroid glucosiduronic acid. It derives from a chenodeoxycholic acid. It is a conjugate acid of a chenodeoxycholate 6-O-(beta-D-glucuronide)(2-).	N/A
86289920	The molecule is an organic bromide salt of butropium. It is a drug which suppresses spasm of smooth muscles of internal organs, inhibits gastric acid secretion and relieves abdominal pain. It is used in the treatment of spasmodic pains associated with gastritis, gastric ulcers and cholelithiasis. It has a role as an antispasmodic drug and a muscarinic antagonist. It is an organic bromide salt and a quaternary ammonium salt. It contains a butropium.	N/A
49859611	The molecule is a phosphate monoester obtained by deprotonation of the carboxy and phosphate OH groups of (R)-4-phosphopantoic acid; major species at pH 7.3. It is a phosphate monoester and a hydroxy monocarboxylic acid anion. It is a conjugate base of a (R)-4-phosphopantoic acid.	N/A
10363838	The molecule is a tripeptide composed of three L-glutamic acid units joined by peptide linkages. It has a role as a metabolite. It derives from a L-glutamic acid.	N/A
44224035	The molecule is a monocarboxylic acid amide compound having an N-(5-carboxypentyl) substituent and a C-[4-(4-hydroxy-3-iodo-5-nitrophenyl)-4-oxobutyl)] substituent. It is a monocarboxylic acid, a member of 2-nitrophenols and a N-acyl-amino acid. It derives from a 6-aminohexanoic acid.	N/A
129900403	The molecule is an indole alkaloid cation that is the conjugate acid of 3-hydroxy-16-methoxy-2,3-dihydrotabersonine, obtained by protonation of the tertiary amino function; major species at pH 7.3. It is a conjugate acid of a 3-hydroxy-16-methoxy-2,3-dihydrotabersonine.	N/A
440624	The molecule is a 17-oxo steroid that is estrone in which the hydrogen at position 4 has been replaced by a methoxy group. It has a role as an estrogen, a human metabolite, a genotoxin and a biomarker. It is a 17-oxo steroid, a 3-hydroxy steroid, an aromatic ether and a member of phenols. It derives from an estrone.	N/A
72715796	The molecule is a peptide anion obtained by deprotonation of the three carboxy groups of N-acetyl-Asp-Glu; major species at pH 7.3. It is a conjugate base of an Ac-Asp-Glu.	N/A
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-hydroxycholest-5-en-26-oic acid. It has a role as a human metabolite. It is a conjugate acid of a (25S)-3beta-hydroxycholest-5-en-26-oyl-CoA(4-).	N/A
129626801	The molecule is a lysophosphatidylcholine 20:4 in which the acyl group is specified as arachidonoyl and is located at position 2. It derives from an arachidonic acid.	N/A
5281665	The molecule is flavone substituted with hydroxy groups at C-4', -5, -6 and -7. It has a role as a metabolite. It derives from an apigenin. It is a conjugate acid of a scutellarein(1-).	N/A
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 derives from a L-asparagine and a L-tyrosine.	N/A
3536342	The molecule is a monocarboxylic acid anion that is the conjugate base of N-benzoylanthranilic acid arising from deprotonation of the carboxy group. It is a conjugate base of a N-benzoylanthranilic acid.	N/A
8485	The molecule is a member of the class dodecylbenzenesulfonic acids that is benzenesulfonic acid in which the hydrogen at position 2 of the phenyl ring is substituted by a dodecyl group. It has a role as an animal metabolite.	N/A
25203688	The molecule is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of 2-amino-5-oxocyclohex-1-ene-1-carbonyl-CoA; major species at pH 7.3. It is a conjugate base of a 2-amino-5-oxocyclohex-1-ene-1-carbonyl-CoA.	N/A
91666397	The molecule is an N-acyllysophosphatidylethanolamine in which the N-acyl group and the phosphatidyl acyl group are specified as oleoyl (9Z-octadecenoyl). It is a conjugate acid of a N,1,2-trioleoyl-sn-glycero-3-phosphoethanolamine(1-).	N/A
94332	The molecule is an organic sodium salt that is the disodium salt of pyrimidine 5'-monophosphate. It contains a pyrimidine 5'-monophosphate(2-).	N/A
45357453	The molecule is an N-acylglycine with an acyl group that is undecanoyl. It has a role as a metabolite. It is a N-acylglycine and a fatty amide. It derives from a glycine and an undecanoic acid.	N/A
7059387	The molecule is conjugate base of 4-(phosphonooxy)-L-aspartic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 4-(phosphonooxy)-L-aspartic acid.	N/A
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 bacterial metabolite. It is an enoate ester, a lactam and an organosulfur heterocyclic compound.	N/A
107909	The molecule is a phosphorus oxoacid that consists of one oxo and three hydroxy groups joined covalently to a central phosphorus atom. It has a role as a solvent, a human metabolite, an algal metabolite and a fertilizer. It is a conjugate acid of a dihydrogenphosphate and a phosphate ion.	N/A
40425339	The molecule is an S-substituted N-acetyl-L-cysteine in which the S-substitutuent is specified as 5-acetamido-2-hydroxyphenyl. It has a role as a drug metabolite, a human urinary metabolite and a rat metabolite. It is a member of acetamides, an organic sulfide, a member of phenols and a S-substituted N-acetyl-L-cysteine. It derives from a paracetamol. It is a conjugate acid of a S-(5-acetamido-2-hydroxyphenyl)-N-acetyl-L-cysteinate.	N/A
44260119	The molecule is a polyprenyl glycosyl phosphate having dolichyl as the polyprenyl component and D-mannose as the glycosyl component. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is a dolichol phosphate and a polyprenyl glycosyl phosphate. It is a conjugate acid of a dolichyl D-mannosyl phosphate(1-).	N/A
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-).	N/A
11796121	The molecule is a organosulfate oxoanion that is the conjugate base of 8-hydroxypyrrolo[2,3-d]pyrimidine sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of an 8-hydroxypyrrolo[2,3-d]pyrimidine sulfate.	N/A
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.	N/A
86289732	The molecule is a hydroxy monocarboxylic acid anion that is the conjugate base of 3alpha-hydroxy-3,5-dihydromonacolin L acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 3alpha-hydroxy-3,5-dihydromonacolin L acid.	N/A
193513	The molecule is a quaternary ammonium ion obtained by the formal condensation of the carboxy group of hexanoic acid with the hydroxy group of choline. It is used as a reagent for determination of butyrylcholinesterase activity.	N/A
10389717	The molecule is a trihydroxyflavone that is chrysin substituted by prenyl groups at positions 6 and 8 respectively. It is a 7-hydroxyflavonol and a trihydroxyflavone. It derives from a chrysin.	N/A
152119	The molecule is a phosphorothioic acid. It is a conjugate acid of a thiophosphate(2-). It is a tautomer of a phosphorothioic O,O,S-acid.	N/A
46184995	The molecule is an 8-methoxypyrrolo[2,3-b]indole that is the 6R-oxo derivative of pyrrolo[2,3-b]indole. It is a member of pyrroloindoles, a gamma-lactam and an 8-methoxypyrrolo[2,3-b]indole.	N/A
72193664	The molecule is a C-glycosyl compound that is isoscoparin in which the hydroxyl hydrogen at position 7 is replaced by a 6-sinapoylglucosyl 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 and a trans-sinapic acid.	N/A
132282533	The molecule is a docosanoid anion that is the conjugate base of (7Z,10Z,16Z,19Z)-13,14-epoxydocosatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid 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,16Z,19Z)-13,14-epoxydocosatetraenoic acid.	N/A
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.	N/A
70678533	The molecule is a heparan sulfate composed of a backbone of repeating alpha-L-iduronosyl-(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 glucuronic acids and a D-glucopyranuronic acid. It is a conjugate acid of a heparosan-N-sulfate D-glucuronate.	N/A
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 11. It has a role as a metabolite. It is a sesquiterpenoid, a carbotricyclic compound and a 5-hydroxy monocarboxylic acid. It derives from a pentalenene. It is a conjugate acid of a 1-deoxy-11beta-hydroxypentalenate.	N/A
71297364	The molecule is an amino tetrasaccharide consisting of alpha-D-mannosyl, beta-D-mannosyl, 2-acetamido-beta-D-glucosyl and 2-acetamido-D-glucosyl residues joined in sequence by (1->3) glycosidic bonds. It is an amino tetrasaccharide, a glucosamine oligosaccharide and a member of acetamides.	N/A
1982	The molecule is an organic thiophosphate and an organothiophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide and an agrochemical. It derives from a N-methyl-2-sulfanylacetamide.	N/A
10245190	The molecule is an O-acylcarnitine having decanoyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine and a decanoate ester.	N/A
9543050	The molecule is the S-(2,3-didehydropimeloyl) derivative of coenzyme A. It is a 2-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a hept-2-enedioic acid and a pimeloyl-CoA. It is a conjugate acid of a 2,3-didehydropimeloyl-CoA(5-).	N/A
8028	The molecule is a saturated organic heteromonocyclic parent that is cyclohexane 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.	N/A
3634	The molecule is a thioxanthen-9-one compound having a methyl substituent at the 1-position and a 2-[(diethylamino)ethyl]amino substituent at the 4-position. Formerly used for the treatment of schistosomiasis. It is a prodrug, being metabolised to hycanthone. It has a role as a schistosomicide drug, an antineoplastic agent, a photosensitizing agent, an EC 5.99.1.2 (DNA topoisomerase) inhibitor, an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor, a prodrug, an adjuvant and a mutagen.	N/A
6971058	The molecule is the conjugate base of (R)-3-hydroxybutyric acid. It is a conjugate base of a (R)-3-hydroxybutyric acid. It is an enantiomer of a (S)-3-hydroxybutyrate.	N/A
7124	The molecule is a quinolinemonocarboxylic acid that is quinoline-2-carboxylic acid substituted by a hydroxy group at C-4. It has a role as a G-protein-coupled receptor agonist, a NMDA receptor antagonist, a nicotinic antagonist, a neuroprotective agent, a human metabolite and a Saccharomyces cerevisiae metabolite. It is a monohydroxyquinoline and a quinolinemonocarboxylic acid. It is a conjugate acid of a kynurenate.	N/A
45266580	The molecule is a multi-methyl-branched fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 3-oxopristanoyl-CoA. It has a role as a human metabolite. It is a conjugate base of a 3-oxopristanoyl-CoA.	N/A
46878520	The molecule is the anion resulting from the removal of a proton from the carboxylic acid group of 3-(cis-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-(cis-5,6-dihydroxycyclohexa-1,3-dienyl)propanoic acid.	N/A
11705034	The molecule is a hydrochloride salt that is obtained by reaction of 4-fluoro-N-2-[4-(7-methoxynaphthalen-1-yl)piperazin-1-yl]ethylbenzamide with one equivalent of hydrogen chloride. Highly potent selective 5-HT1A receptor full agonist (pKi values are 9.0, 6.6, 7.5, 6.6 and  6.0 for 5-HT1A, 5-HT1B, 5-HT1C, 5-HT2 and 5-HT3 receptors respectively). Possibly binds between the agonist binding site and the G protein interaction switch site, affecting the activation mechanism, and may display positive cooperativity. Anxiolytic following central administration in vivo. It has a role as a serotonergic agonist and an anxiolytic drug. It contains a 4-fluoro-N-2-[4-(7-methoxynaphthalen-1-yl)piperazin-1-yl]ethylbenzamide(1+).	N/A
454202	The molecule is an organic heterooctacyclic compound that is a hepatitis C virus nonstructural protein 5A inhibitor used in combination with grazoprevir (under the brand name Zepatier) for treatment of chronic HCV genotypes 1 or 4 infection in adults. It has a role as an antiviral drug, a hepatoprotective agent and a hepatitis C virus nonstructural protein 5A inhibitor. It is an organic heterooctacyclic compound, a gamma-lactam, a tertiary alcohol, a trideoxyhexose derivative and an aromatic ether.	N/A
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-octadecenoyl (oleoyl) respectively. It is a conjugate acid of a 1-hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)(1-).	N/A
1045	The molecule is an alkane-alpha,omega-diamine comprising a straight-chain pentane core with amino substitutents at positions 1 and 5. A colourless syrupy liquid diamine with a distinctive unpleasant odour, it is a homologue of putresceine and is formed by the bacterial decarboxylation of lysine that occurs during protein hydrolysis during putrefaction of animal tissue. It is also found in plants such as soyabean. It has a role as a plant metabolite, a Daphnia magna metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a conjugate base of a cadaverine(2+).	N/A
49859737	The molecule is a 3-sn-phosphatidyl L-serine(1-) that is the conjugate base of 1,2-dilauroyl-sn-glycero-3-phosphoserine, obtained by deprotonation of the phosphate OH group; major species at pH 7.3. It is a conjugate base of a 1,2-dilauroyl-sn-glycero-3-phosphoserine.	N/A
56928103	The molecule is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with one of the carboxy groups of any alpha,omega-dicarboxylic acid. It derives from an alpha,omega-dicarboxylic acid. It is a conjugate acid of an omega-carboxyacyl-CoA(5-).	N/A
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	N/A
4771	The molecule is a primary amine that is isopropylamine in which a hydrogen attached to one of the methyl groups has been replaced by a phenyl group.	N/A
9547172	The molecule is a phosphatidic acid in which the phosphatidyl acyl groups are both oleoyl. It derives from an oleic acid. It is a conjugate acid of a 1,2-dioleoyl-sn-glycero-3-phosphate(2-).	N/A
5702692	The molecule is a C3 cyanine dye having 3-ethyl-1,3-benzoxazol-2(3H)-yl units at each end. It has a role as a fluorochrome. It is an organic iodide salt, a cyanine dye and a member of 1,3-benzoxazoles. It contains a C3-oxacyanine cation.	N/A
71464685	The molecule is a tetrapeptide composed of L-glutamic acid, two L-leucine units and L-phenylalanine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-glutamic acid, a L-leucine and a L-phenylalanine.	N/A
11099168	The molecule is a sphingoid, an amino alcohol and a triol. It has a role as a Saccharomyces cerevisiae metabolite and a mouse metabolite. It derives from a sphinganine. It is a conjugate base of a phytosphingosine(1+).	N/A
118634407	The molecule is a pyridine-2-sulfonamide substituted at C-5 by a methoxy group and at the sulfonamide nitrogen by a dihydropyrone-containing m-tolyl substituent. It is an HIV-1 protease inhibitor. It has a role as a HIV protease inhibitor and an antiviral drug.	N/A
4205	The molecule is a dibenzoazepine (specifically 1,2,3,4,10,14b-hexahydrodibenzo[c,f]pyrazino[1,2-a]azepine) methyl-substituted on N-2. Closely related to (and now mostly superseded by) the tetracyclic antidepressant mirtazapinean, it is an atypical antidepressant used in the treatment of depression throughout Europe and elsewhere. It has a role as an antidepressant, a histamine agonist, a sedative, an alpha-adrenergic antagonist, an adrenergic uptake inhibitor, a serotonergic antagonist, a H1-receptor antagonist and an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor.	N/A
16061140	The molecule is an epoxy fatty acid that is (6E,8E,10Z,13Z,15E,19Z)-docosa-6,8,10,13,15,19-hexaenoic acid which is carrying an epoxy group at position 4S and a hydroxy group at position 17S. It is a metabolite of docosahexaenoic acid that can be converted to a D-resolvin. It has a role as a metabolite. It is a hydroxydocosahexaenoic acid and an epoxy fatty acid.	N/A
11966128	The molecule is a 3-hydroxybutanoyl-CoA. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a (S)-3-hydroxybutyric acid. It is a conjugate acid of a (S)-3-hydroxybutanoyl-CoA(4-).	N/A
18529	The molecule is a polybromobiphenyl that is biphenyl in which the hydrogens at positions 2, 2', 4, 4', 5, and 5' have been replace by bromines. It has a role as a flame retardant.	N/A
135398618	The molecule is an organophosphate oxoanion arising from deprotonation of two of the the three diphosphate OH groups of guanosine 5'-diphosphate. It is a conjugate base of a GDP. It is a conjugate acid of a GDP(3-).	N/A
127601	The molecule is a dihydroxy-5beta-cholanic acid that is (5beta)-cholan-24-oic acid substituted by hydroxy groups at positions 3 and 7 respectively. It has a role as a human metabolite and a mouse metabolite. It is a bile acid, a dihydroxy-5beta-cholanic acid and a C24-steroid. It is a conjugate acid of a chenodeoxycholate.	N/A
5003059	The molecule is an organosulfate oxoanion. It has a role as a xenobiotic. It is a conjugate base of a dodecyl hydrogen sulfate.	N/A
70788954	The molecule is an optically active form of monosodium glutamate having L-configuration. It contains a L-glutamate(1-). It is an enantiomer of a monosodium L-glutamate.	N/A
6432223	The molecule is a trans-chrysanthemic acid in which both stereocentres have R configuration. It derives from a (R,R)-chrysanthemal. It is a conjugate acid of a (R,R)-chrysanthemate. It is an enantiomer of a (-)-trans-chrysanthemic acid.	N/A
177338	The molecule is a member of the class of hydroxyindoles that is 1H-indole substituted by a hydroxy group at position 4. It is a member of phenols and a member of hydroxyindoles.	N/A
2801	The molecule is a substituted phenothiazine in which the ring nitrogen at position 10 is attached to C-3 of an N,N-dimethylpropanamine moiety. It has a role as a phenothiazine antipsychotic drug, an antiemetic, a dopaminergic antagonist, an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor and an anticoronaviral agent. It is a member of phenothiazines, an organochlorine compound and a tertiary amine.	N/A
70698381	The molecule is a type-A lantibiotic containing 34 amino acid residues (including lanthionine (Lan), methyllanthionine (MeLan), didehydroalanine (Dha) and didehydroaminobutyric acid (Dhb)) and five thioether bridges. It is obtained by fermentation of the bacterium Lactococcus lactis and shows particular activity against Clostridium botulinum. It is used in the production of various processed foods to suppress Gram-positive spoilage and pathogenic bacteria and so extend shelf life. It has a role as an antimicrobial food preservative, a metabolite and an antibacterial agent. It is a macrocycle and a type A lantibiotic.	N/A
5469424	The molecule is a beta-diketone that is methane in which two of the hydrogens are substituted by feruloyl groups. A natural dyestuff found in the root of Curcuma longa. It has a role as a metabolite, an anti-inflammatory agent, an antineoplastic agent, a hepatoprotective agent, a flavouring agent, a biological pigment, a nutraceutical, an antifungal agent, a dye, a lipoxygenase inhibitor, a ligand, a radical scavenger, a contraceptive drug, an EC 3.5.1.98 (histone deacetylase) inhibitor, an immunomodulator, an iron chelator, a neuroprotective agent, a food colouring, an EC 1.1.1.21 (aldehyde reductase) inhibitor, an EC 1.1.1.25 (shikimate dehydrogenase) inhibitor, an EC 1.1.1.205 (IMP dehydrogenase) inhibitor, an EC 1.6.5.2	N/A
16078994	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 primary hydroxy groups of (S,S)-glycero-1-phospho-1'-glycerol It derives from an oleic acid. It is a conjugate acid of a (S,S)-3-oleoylglycero-1-phospho-1'-glycerol(1-).	N/A
122391349	The molecule is a epoxydocosatetraenoic acid obtained by formal epoxidation across the 16,17-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,13Z,19Z)-16,17-epoxydocosatetraenoate.	N/A
72205182	The molecule is a hydroxydocosapentaenoic acid that is (4Z,7Z,10Z,12E,16Z)-docosapentaenoic acid in which the hydroxy group is located at the 14(S)-posiiton. The 17S-oxygenated product of omega-6-DPA which possesses anti-inflammatory activity. It has a role as a human xenobiotic metabolite. It is a hydroxydocosapentaenoic acid and a secondary allylic alcohol.	N/A
782	The molecule is a member of the class of 2,5-diketopiperazines that is piperazine-2,5-dione in which one hydrogen at position 3 and one hydrogen at position 6 are replaced by oxo groups.	N/A
25183872	The molecule is a salicylanilide derivative with chloride substituents at C-3 and C-5 of the salicylate moiety and at C-3 and C-4 of the anilide moiety. It has a role as a drug allergen. It is a member of salicylanilides and a dichlorobenzene. It derives from a salicylanilide.	N/A
5284566	The molecule is a pyrazoloquinoline that is 6-methyl-1,2,3,4-tetrahydro-4H-pyrazolo[4,3-b]quinoline which is substituted at position 2 by a 1-methylpiperidin-4-yl group and at position 5 by a 1-methylpiperidin-4-yl group (the S,S-diastereoisomer). A dopamine D2 receptor agonist which also has D1 and D2 agonist properties. It has a role as a dopamine agonist and a prodrug. It is a pyrazoloquinoline, a N-alkylpiperidine, a member of piperidines and an aromatic ketone.	N/A
3077216	The molecule is an organofluorine compound, a phosphinamidate and a member of morpholines. It has a role as a nonionic surfactant.	N/A
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 pyrrolidinone, a dicarboximide, a diterpene alkaloid, an organic heteropolycyclic compound, an ether, a tertiary alcohol, a tertiary amino compound and a benzoate ester. It derives from a hydride of an aconitane.	N/A
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 an N-(2,3-dihydroxypropyl)acetamido group at the 5-position. It has a role as a radioopaque medium, an environmental contaminant and a xenobiotic. It is an organoiodine compound and a benzenedicarboxamide.	N/A
440432	The molecule is a tetrahydro-4-hydroxyphenylpyruvic acid with (1S,4R)-stereochemistry. It has a role as a bacterial metabolite. It is a conjugate acid of a 3-[(1S,4R)-4-hydroxycyclohex-2-en-1-yl]pyruvate.	N/A
987	The molecule is a phosphopantetheine anion. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a cofactor. It is a conjugate acid of a pantetheine 4'-phosphate(2-).	N/A
9856996	The molecule is a non-proteinogenic L-alpha-amino acid that is L-tryptophan in which the hydrogen at position 6 on the indole ring has been replaced by a bromo group. It is a bromoindole, a bromoamino acid, a tryptophan derivative and a non-proteinogenic L-alpha-amino acid. It is a tautomer of a 6-bromotryptophan zwitterion.	N/A
167489	The molecule is a phosphorylated mannosylinositol compound which constitutes the head group of some mannosylinositol phosphorylceramides (the MIPCs), and is a product of their catabolism. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a mannosylinositol phosphorylceramide. It is a conjugate acid of a mannose-1D-myo-inositol 1-phosphate(2-).	N/A
122164848	The molecule is a leukotriene consisting of 6-trans-leukotriene B4 having a 12-keto group in place of the 12-hydroxy group. It is a long-chain fatty acid, an oxo fatty acid, a leukotriene and a hydroxy polyunsaturated fatty acid. It derives from an icosa-6,8,10,14-tetraenoic acid. It is a conjugate acid of a 12-oxo-6-trans-leukotriene B4(1-).	N/A
9882094	The molecule is a fatty amide obtained from alpha-linolenic acid. It has a role as a human metabolite. It derives from an alpha-linolenic acid.	N/A
24798687	The molecule is a dizwitterionic form of glutathione arising from transfer of two protons from the carboxy to the amino groups; major species at pH 7.3. It is a tautomer of a glutathione.	N/A
54900	The molecule is a hydrochloride obtained by combining raloxifene with one molar equivalent of hydrochloric acid. Used for the treatment of major depressive disorder. It has a role as an antidepressant, a serotonin uptake inhibitor and a serotonergic agonist. It contains a raloxifene(1+).	N/A
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 3. It is a steroid glucosiduronic acid, a beta-D-glucosiduronic acid, a 17beta-hydroxy steroid and a 2-hydroxy steroid. It derives from a 2-hydroxy-17beta-estradiol. It is a conjugate acid of a 2-hydroxy-17beta-estradiol 3-O-(beta-D-glucuronide)(1-).	N/A
135402057	The molecule is a nitroso compound that is triazane in which the the nitrogen at position 1 is substituted by two methyl groups, and the hydrogen attached to the nitrogen is substituted by an isopropyl group. It has a role as a nitric oxide donor. It is a nitroso compound and a tertiary amino compound. It is a conjugate acid of a NONOate(1-).	N/A
441157	The molecule is a 2-hydroxy monocarboxylic acid that is mandelic acid carrying dimethylallyl and hydroxy substituents at positions 2 and 3 respectively. It is a 2-hydroxy monocarboxylic acid and a member of phenols. It derives from a mandelic acid. It is a conjugate acid of a 3-dimethylallyl-4-hydroxymandelate.	N/A
53262867	The molecule is a para-terphenyl that is the 4''-deoxy derivative of terphenyllin. It has been isolated from Aspergillus taichungensis. It has a role as an Aspergillus metabolite. It is a para-terphenyl, a dimethoxybenzene and a member of phenols. It derives from a terphenyllin.	N/A
702	The molecule is an ether in which the oxygen atom is linked to two ethyl groups. It has a role as an inhalation anaesthetic, a non-polar solvent and a refrigerant. It is a volatile organic compound and an ether.	N/A
53480667	The molecule is a 2-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as stearoyl. It has a role as a human 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-stearoyl-sn-glycero-3-phosphoethanolamine zwitterion.	N/A
91666321	The molecule is a teicoplanin A2 that has 8-methyldecanoyl as the variable N-acyl group. It has a role as a bacterial metabolite.	N/A
19081934	The molecule is a hydrochloride salt that is obtained by reaction of 4-2-[(4-[3-(4-amino-5-chloro-2-hydroxyphenyl)-3-oxopropyl]piperidin-1-ylethyl)methanesulfonamide with one equivalent of hydrogen chloride. Highly potent selective 5-HT1A receptor full agonist (pKi values are 9.0, 6.6, 7.5, 6.6 and  6.0 for 5-HT1A, 5-HT2A, 5-HT2C, 5-HT2C, 5-HT2C, 5-HT2C, 5-HT2C, 5-HT2C, 5-HT2C, 5-HT2C, 5-HT2C, 5-HT2C, 5-HT2C, 5-HT2C, 5-HT2 and 5-HT3 receptors respectively). Possibly binds between the agonist binding site and the G protein interaction switch site, affecting the activation mechanism, and may display positive cooperativity. Anxiolytic following central administration in vivo. It has a role as a se	N/A
49859576	The molecule is a flavonoid oxoanion obtained by deprotonation of the hydroxy group at position 7 of calycosin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as an antioxidant and a metabolite. It is a conjugate base of a calycosin.	N/A
8800	The molecule is a member of the class of phenylureas that is urea in which both of the hydrogens attached to one nitrogen are substituted by methyl groups, and one of the hydrogens attached to the other nitrogen is substituted by a 3,4-dichlorophenyl group. It has a role as a herbicide, a photosystem-II inhibitor, a xenobiotic and an environmental contaminant. It is a dichlorobenzene and a member of phenylureas.	N/A
16888	The molecule is the iminium ion derived from acid green 5 (the disodium salt). It is a conjugate acid of an acid green 5(2-).	N/A
5312	The molecule is a dioxo monocarboxylic acid comprising hexanoic acid with the two oxo groups placed at the 3- and 5-positions. It is a dioxo monocarboxylic acid and a beta-diketone. It is a conjugate acid of a triacetate(1-).	N/A
44073	The molecule is a monocarboxylic acid that is phenoxyacetic acid in which the phenyl group is substituted at the para position by a 2-nitrophenoxy group. It is a monocarboxylic acid, a C-nitro compound, an aromatic ether and a member of monochlorobenzenes. It derives from a phenoxyacetic acid.	N/A
90658186	The molecule is a ketoaldonic acid phosphate consisting of 3-deoxy-alpha-D-manno-oct-2-ulosonic acid carrying a phospho substituent at position 8. It is a carbohydrate acid derivative and a ketoaldonic acid phosphate. It derives from a 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid. It is a conjugate acid of a 3-deoxy-alpha-D-manno-2-octulosonate-8-phosphate(3-).	N/A
91754	The molecule is a member of the class of ureas that is urea in which the two hydrogens attached to one of the nitrogens are replaced by p-chlorophenyl groups, while the hydrogen attached to the other nitrogen is replaced by a tert-butyl group. It is a member of ureas, a member of monochlorobenzenes and a tert-butyl ester.	N/A
92136120	The molecule is an anionic ganglioside obtained by deprotonation of the neuraminosyl carboxy groups of ganglioside GD1b(d18:1/C18:0); major species at pH 7.3. It is an anionic ganglioside and a 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(2-). It is a conjugate base of a 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).	N/A
24892782	The molecule is a purine ribonucleoside 5'-tetraphosphate that is ATP in which position 2 on the adenine moiety is substituted by a hydroxy group. It derives from an ATP.	N/A
44298592	The molecule is a dipeptide formed from L-isoleucine and L-aspartic acid residues. It has a role as a metabolite. It derives from a L-isoleucine and a L-aspartic acid.	N/A
45480632	The molecule is a trans-fused organic heteropentacyclic compound consisting of two fused pyran rings flanked by two oxepan rings. It has a role as an epitope. It is an organic heteropentacyclic compound and a polycyclic ether.	N/A
3776	The molecule is a secondary alcohol that is isopropanol in which one of the methyl hydrogen atoms is substituted by a hydroxy group. It has a role as a polar solvent and a plant metabolite. It is a secondary alcohol and a member of propan-1-ols. It derives from a hydride of an isopropane.	N/A
20841634	The molecule is a perchlorometallate anion having six chlorines and rhodium(IV) as the metal component. It is a rhodium coordination entity and a perchlorometallate anion.	N/A
72193722	The molecule is an acyl-CoA oxoanion that is the pentaanion of decanedioyl-CoA, arising from deprotonation of the phosphate, diphosphate and carboxylic acid OH groups. It is a conjugate base of a decanedioyl-CoA.	N/A
6432426	The molecule is an O-acyl carbohydrate that is a heptahydrate form of acetoacetic acid. It is obtained from the aerial parts of Lysimachia clethroides. It has a role as a metabolite and a plant metabolite. It is an acetate ester, a cyclic ketone, a polyphenol and an O-acyl carbohydrate. It derives from an acetoacetic acid.	N/A
6917096	The molecule is a benzenetriol that is acetophenone in which the hydrogens at positions 2, 4, and 6 on the phenyl group are replaced by hydroxy groups. It is used as a matrix in matrix-assisted laser desorption/ionization (MALDI) mass spectrometry for the analysis of acidic glycans and glycopeptides. It has a role as a MALDI matrix material and a plant metabolite. It is a methyl ketone, a benzenetriol and an aromatic ketone.	N/A
10177989	The molecule is an amino disaccharide consisting of beta-D-Galp joined by a (1->3) glycosidic bond to 2-acetamido-2-deoxy-beta-D-glucopranose. It is an amino disaccharide and a member of acetamides. It derives from a N-acetyl-beta-D-glucosamine and a beta-D-Galp-(1->3)-beta-D-GlcpNAc.	N/A
53861142	The molecule is a gamma-glutamylalanine obtained by formal condensation of the gamma-carboxy group of L-glutamic acid with the amino group of L-threonine. It has a role as a Saccharomyces cerevisiae metabolite and a plant metabolite. It is a conjugate acid of a gamma-Glu-Thr(1-).	N/A
21579664	The molecule is an enoate ester that is the methyl ester of 2-(3,4-dimethoxyphenyl)-5-methyl-3-furoic acid. It is a gamma-lactone, an enoate ester, an enol, a member of furans and a methyl ester.	N/A
25273143	The molecule is a zwitterion obtained by transfer of a proton from the carboxylic acid group to the amino group of L-dopa. Major microspecies at pH 7.3. It is an enantiomer of a D-dopa zwitterion. It is a tautomer of a L-dopa.	N/A
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 a monocarboxylic acid, an organofluorine compound and a member of monofluorobenzenes.	N/A
9548841	The molecule is a thienopyridine that is 4,5,6,7-tetrahydrothieno[3,2-c]pyridine in which the hydrogen attached to the nitrogen is replaced by an oxo group. A fungicide used to control rice blast, it is not approved wof use within the European Union. It has a role as a melanin synthesis inhibitor and an antifungal agrochemical. It is a thienopyridine, a cyclic ketone, an organic sulfide and a thienopyridine.	N/A
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 butenolide, an acetate ester, a diterpene lactone and a spiro-epoxide.	N/A
72287	The molecule is a tertiary amino compound that is p-methoxybenzylamine in which the hydrogens attached to the amino group have been replaced by methyl and 3-(dimethylamino)propyl groups. It is a member of phenothiazines, a tertiary amino compound and an aromatic ether. It is a conjugate base of a p-methoxyphenothiazin-5-ium.	N/A
49867691	The molecule is a dipeptide composed of L-threonine and L-alanine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-threonine and a L-alanine.	N/A
135398584	The molecule is a dinucleotide comprising adenosine and guanosine connected by a 3'->5 linkage and with a phosphoric group at the 5'-terminus; major species at pH 7.3.	N/A
16211385	The molecule is an organic iodide salt and a member of benzothiazoles. It has a role as a fluorochrome and an anthelminthic drug. It contains a dithiazanine.	N/A
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.	N/A
22174003	The molecule is an ultra-long-chain fatty acid anion that is the conjugate base of dotriacontanoic acid (lacceroic acid), obtained by deprotonation of the carboxy group. It is a straight-chain saturated fatty acid anion and an ultra-long-chain fatty acid anion. It derives from a 3-oxodotriacontanoyl-CoA(4-). It is a conjugate base of a dotriacontanoic acid.	N/A
196831	The molecule is a member of the class of hydroxyisoflavans that is R-isoflavan with hydroxy groups at positions 7, 2' and 4', a methoxy group at position 5 and prenyl groups at positions 6 and 3'. Isolated from Glycyrrhiza uralensis, it exhibits antibacterial activity. It has a role as an antibacterial agent and a plant metabolite. It is a member of hydroxyisoflavans, an aromatic ether and a methoxyisoflavan.	N/A
16954	The molecule is an organic cation that is phenothiazin-5-ium substituted by dimethylamino groups at positions 3 and 7. The chloride salt is the histological dye'methylene blue'. It is a conjugate acid of a 3,7-bis(dimethylamino)phenothiazine.	N/A
439864	The molecule is a cyclic dicarboxylic anhydride that is the cyclic anhydride of methyltetrahydrophthalic acid. It has a role as an allergen. It is a cyclic dicarboxylic anhydride and a tetrahydrofurandione.	N/A
80698	The molecule is a naphthalenesulfonic acid that is 3-(phenyldiazenyl)naphthalene-2,7-disulfonic acid carrying additional phenyldiazenyl, hydroxy and acetamido substituents at position 3, 4, and 5 respectively. The disodium salt is the biological stain 'azophloxine'. It is a member of azobenzenes, a naphthalenesulfonic acid, a member of naphthols and a member of acetamides. It is a conjugate acid of a 5-acetamido-4-hydroxy-3-(phenyldiazenyl)naphthalene-2,7-disulfonate.	N/A
70680288	The molecule is a long-chain fatty acyl-CoA(4-) oxanion arising from deprotonation of the phosphate and diphosphate OH groups of 12-methyltridecanoyl-CoA; major species at pH 7.3 It is a long-chain fatty acyl-CoA(4-) and a methyl-branched fatty acyl-CoA. It is a conjugate base of an isomyristoyl-CoA.	N/A
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-).	N/A
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 2-acetamido-2-deoxy-beta-D-glucopyranosyl and beta-L-fucopyranosyl derivatives, respectively. It is a member of acetamides, an amino trisaccharide and a glucosamine oligosaccharide. It derives from a N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine.	N/A
56600471	The molecule is a tetracyclic diterpenoid that is ent-sandaracopimaradiene bearing two additional hydroxy substituents at the 3alpha- and 7beta-positions. It has a role as a plant metabolite.	N/A
6432211	The molecule is an abietane diterpenoid that is abieta-8,11,13-triene substituted by an oxo group at position 7. It has been isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is a tricyclic diterpenoid and an abietane diterpenoid.	N/A
20279	The molecule is a purine 2'-deoxyribonucleoside having adenine as the nucleobase. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a purines 2'-deoxy-D-ribonucleoside and a purine 2'-deoxyribonucleoside.	N/A
44567046	The molecule is a methoxyflavan that is (2S)-flavan substituted by methoxy groups at positions 5, 6, 7 and 3' and a hydroxy group at position 4'. It has a role as a plant metabolite and an antineoplastic agent. It is a methoxyflavan and a member of 3'-hydroxyflavans. It derives from a (2S)-flavan.	N/A
53262277	The molecule is an organic anion and the conjugate base of L-dehydroascorbic acid, arising from deprotonation of the acidic C2-position. It is a conjugate base of a L-dehydroascorbic acid.	N/A
5280889	The molecule is a prostaglandins E. It has a role as a platelet aggregation inhibitor, a vasodilator agent, an anticoagulant and a human metabolite. It is a conjugate acid of a 6-oxoprostaglandin E1(1-).	N/A
3083779	The molecule is a branched-chain saturated fatty acid comprising hexadecanoic (palmitic) acid substituted at position 15 by a methyl group. It is a branched-chain saturated fatty acid, a long-chain fatty acid and a methyl-branched fatty acid. It is a conjugate acid of an isoheptadecanoate.	N/A
50993750	The molecule is a butenolide that is furan-2(5H)-one substituted by a 3,5-dihydroxyphenyl group at position 3 and a 4-hydroxybenzyl 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.	N/A
5281797	The molecule is a member of the class of 7-hydroxyisoflavones that is isoflavone substituted by hydroxy groups at positions 5, 7 and 4' and a prenyl group at position 6. It has been isolated from Ficus mucuso. It has a role as a plant metabolite and an antifungal agent. It derives from an isoflavone.	N/A
23615571	The molecule is dianion of D-glucitol 1-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is a conjugate base of a D-glucitol 6-phosphate.	N/A
953	The molecule is the O-phosphoethanolamine derivative of serine. It is a phosphoethanolamine, a serine derivative, an O-phosphoamino acid and a non-proteinogenic alpha-amino acid. It is a tautomer of a serine phosphoethanolamine dizwitterion.	N/A
8292	The molecule is an organic thiophosphate and an organothiophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an EC 3.1.1.8 (cholinesterase) inhibitor and an agrochemical. It derives from a 4-hydroxy-N,N-dimethylbenzenesulfonamide.	N/A
10045178	The molecule is a dicarboxylic acid monoester that is the methyl ester of 3,4,5-trihydroxybenzoic acid. It is a dicarboxylic acid monoester and a benzoate ester. It derives from a 3,4,5-trihydroxybenzoic acid.	N/A
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.	N/A
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.	N/A
135903081	The molecule is an organic disodium 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-ylideneindoline-5-sulfonate as the counterion. It has a role as a fluorochrome. It contains a DY-677(2-).	N/A
9543859	The molecule is a 1,2-diacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specifed as stearoyl and (7Z,10Z,13Z,16Z)-docosatetraenoyl respectively. It has a role as a protein kinase C agonist and a calcium channel agonist. It derives from an all-cis-docosa-7,10,13,16-tetraenoic acid and an octadecanoic acid.	N/A
18134	The molecule is a sulfonamide that is the N-methyl derivative of perfluorooctane sulfonamidoacetic acid. It has a role as a xenobiotic and an environmental contaminant. It is an organofluorine compound, a monocarboxylic acid and a sulfonamide.	N/A
14841119	The molecule is a member of the class of 7-hydroxyisoflavones that is isoflavone substituted by hydroxy groups at positions 5, 7 and 4' and a prenyl group at position 6. It has been isolated from Ficus mucuso. It has a role as a plant metabolite and an antifungal agent. It derives from an isoflavone.	N/A
1549061	The molecule is a pyrroloindole that is 1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indole substituted by methyl groups at positions 1, 3a and 8 and a chloro group at position 5. It is a metabolite of the agrochemical, chlorpyrifos. It has a role as a marine xenobiotic metabolite. It is a chloroindole, a pyrroloindole and an organochlorine compound.	N/A
11010621	The molecule is a dipeptide formed from glycine and L-glutamine residues. It has a role as a metabolite and a protective agent. It is a tautomer of a Gly-Gln zwitterion.	N/A
53239763	The molecule is a carboxylic ester resulting from the condensation of the carboxylic acid group of (+)-abscisic acid with the anomeric hydroxy group of D-glucopyranose. It is a carboxylic ester and a D-glucoside. It derives from a (+)-abscisic acid and a D-glucopyranose.	N/A
5355054	The molecule is a pyrimidotriazine that is 5,6,7,8-tetrahydropyrimido[5,4-e][1,2,4]triazine with oxo groups at positions 5 and 7. It is a pyrimidotriazine and a carbonyl compound.	N/A
5517	The molecule is a racemate comprising equimolar amounts of (R)-tosufloxacin(1+) and (S)-tosufloxacin(1+). It contains a (S)-tosufloxacin(1+) and a (R)-tosufloxacin(1+). It is a conjugate acid of a tosufloxacin.	N/A
51351803	The molecule is a linear amino tetrasaccharide consisting of beta-D-glucose at the reducing end having a beta-D-galactosyl-(1->6)-beta-D-glucosyl group attached at the 4-position. It is an amino tetrasaccharide and a glucosamine oligosaccharide.	N/A
92136200	The molecule is a beta-amino-acid anion obtained by deprotonation of the side-chain carboxy group of N-(alpha-L-glutamyl)-2-naphthylamine. It is a conjugate base of a N-(alpha-L-glutamyl)-2-naphthylamine.	N/A
70678722	The molecule is an inositol phosphophytoceramide(1-) having a 2-hydroxyhexacosanoyl group attached to the ceramide nitrogen. Major species at pH 7.3. It is a conjugate base of an Ins-1-P-Cer(t18:0/2-OH-26:0).	N/A
3023585	The molecule is an N-(long-chain-acyl)ethanolamine that is the ethanolamide of tetracosanoic acid. It is a N-(long-chain-acyl)ethanolamine, a N-(saturated fatty acyl)ethanolamine and a N-acylethanolamine 22:0. It derives from a tetracosanoic acid.	N/A
169485	The molecule is an N-acylglycine in which the acyl group is specified as 3-methylglutaryl. It has a role as a metabolite. It is a conjugate acid of a N-methylglutarylglycinate.	N/A
71306370	The molecule is an oligonucleotide comprised of six thymidine residues connected via 3'->5' phosphodiester linkages. It has a role as an epitope. It contains a thymidine 5'-monophosphate residue.	N/A
161336	The molecule is an isoquinoline alkaloid consisting of beta-D-glucose having a (2S,3R,4S)-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 deacetylipecoside(1+).	N/A
13999769	The molecule is a hydroxy monocarboxylic acid anion that is the conjugate base of 3-hydroxy-2,4-dioxopentanoic acid. It has a role as a human metabolite. It is a conjugate base of a 3-hydroxy-2,4-dioxopentanoic acid.	N/A
20839677	The molecule is a lignan with a dibenzocyclooctadiene skeleton attached to a fatty acid ester and acetate side chains. It is isolated from Kadsura ananosma and has been shown to exhibit neuroprotective activity. It has a role as a metabolite and a neuroprotective agent. It is an aromatic ether, a fatty acid ester, an acetate ester, an organic heteropentacyclic compound, a lignan and an oxacycle. It derives from an angelic acid.	N/A
91825660	The molecule is a platinum coordination entity that is the cationic portion of triplatin tetranitrate. It has a role as an antineoplastic agent. It is a platinum coordination entity and an organic cation.	N/A
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 IV.	N/A
49792007	The molecule is a ribonic acid phosphate. It derives from a D-ribonic acid. It is a conjugate base of a 2-carboxylato-D-arabinitol 1-phosphate(3-).	N/A
25322932	The molecule is a peptide anion obtained by deprotonation of the carboxy groups and protonation of the free amino group of gammaGluCys(IAN)Glu. It is a conjugate base of a gammaGluCys(IAN)Gly.	N/A
70678947	The molecule is an amino tetrasaccharide comprising three residues of D-mannose and one of N-acetyl-alpha-D-glucosamine, in a linear sequence, all joined by beta-(1->3)-linkages.	N/A
3542	The molecule is a member of the class of isoquinolines that is the sulfonamide formed by the formal condensation of the sulfo group of 4-methylisoquinoline-5-sulfonic acid with the 1-amino group of (S)-2-methyl-1,4-diazepane. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is a member of isoquinolines and a N-sulfonyldiazepane. It is a conjugate base of a (S)-2-methyl-1-(4-methylisoquinoline-5-sulfonyl)-1,4-diazepane(2+).	N/A
53356686	The molecule is a branched amino hexasaccharide comprising N-acetylglucosamine at the reducing end with a beta-D-galactosyl group at the 4-position and a beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl moiety at the 6-position. It is an amino hexasaccharide and a glucosamine oligosaccharide.	N/A
5460957	The molecule is an optically active form of phenylalaninium having L-configuration. It is a conjugate acid of a L-phenylalanine. It is an enantiomer of a D-phenylalaninium.	N/A
25201943	The molecule is a doubly-charged ammonium ion arising from protonation of the primary and secondary amino groups of N(1)-acetylspermidine; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a N(1)-acetylspermidine.	N/A
131801235	The molecule is an anionic phospholipid that is the conjugate base of (S,S)-2-oleoylglycero-1-phospho-1'-glycerol obtained by deprotonation of the phosphate OH group; major species at pH 7.3. It is a conjugate base of a (S,S)-2-oleoylglycero-1-phospho-1'-glycerol. It is an enantiomer of a (R,R)-2-oleoylglycero-1-phospho-1'-glycerol(1-).	N/A
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.	N/A
11	The molecule is a chloroalkane that is propane in which a hydrogen from each of the terminal methyl groups has been replaced by a chlorine. It has a role as an environmental contaminant and a nematicide. It is a chloroalkane and a chlorohydrocarbon.	N/A
439517	The molecule is an L-glutamine derivative obtained by formal condensation of the side-chain carboxy group of glutamic acid with the amino group of tyramine. It has a role as a bacterial metabolite. It is a L-glutamine derivative and a dicarboxylic acid monoamide. It derives from a tyramine. It is a tautomer of a gamma-glutamyltyramine zwitterion.	N/A
25246122	The molecule is a member of the family of benzoquinones, sorgoleone is 2-hydroxy-5-methoxy-1,4-benzoquinone in which the hydrogen at position 3 is substituted by a (4Z,7Z)-pentadeca-1,4,7-trien-15-yl group. It is a conjugate base of a sorgoleone(1+).	N/A
12587	The molecule is a branched-chain saturated fatty acid consisting of hexanoic acid carrying a 7-methyl group. It is a branched-chain saturated fatty acid, a medium-chain fatty acid and a methyl-branched fatty acid.	N/A
6419954	The molecule is an organic sodium salt that is the monosodium salt of sulfacetamide. 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(1-).	N/A
11035822	The molecule is a quassinoid isolated from Quassia indica and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a bridged compound, a cyclic ether, a lactone, a triol, a secondary alcohol, an organic heteropentacyclic compound, a quassinoid and a cyclic ketone.	N/A
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.	N/A
129626771	The molecule is 1,2-diacyl-sn-glycero-3-phosphoethanolamine zwitterion in which the acyl groups at positions 1 and 2 are both specified as heptanoyl. It derives from a heptanoate. It is a tautomer of a 1,2-diheptanoyl-sn-glycero-3-phosphoethanolamine.	N/A
10185281	The molecule is an organic heterotricyclic compound that is 1H,10H-pyrano[4,3-c]isochromene-7-carbaldehyde substituted by hydroxy groups at positions 9 and 10, 2-methylpropanoyl groups at positions 2 and 12 and a 2-methylbutanoyl group at position 10. Isolated from the woods of Garcinia subelliptica, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a member of isochromenes, an organic heterotricyclic compound, a cyclic ketone, a polyketide and a tertiary alcohol.	N/A
145864719	The molecule is a neoglycolipid consisting of a linear pentasaccharide made up from one lactamized sialyl residue, two galactose residues, 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.	N/A
9554	The molecule is a fluoroalkanoic acid that is nonanoic acid in which all of the hydrogens in the alkyl chain are replaced by fluorines. It has a role as a persistent organic pollutant, a xenobiotic and a surfactant. It derives from a nonanoic acid.	N/A
5282457	The molecule is any octadecatrienoic acid with three double bonds at positions 9, 11 and 14 It is a conjugate acid of a 9,11,14-octadecatrienoate.	N/A
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 I(8-).	N/A
54706898	The molecule is a pyrrolidinone that is pyrrolidine-2,4-dione substituted at position 3 by a 8-methyl-2-oxododecyl group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a tertiary alcohol and a pyrrolidinone.	N/A
29982675	The molecule is a retinoid anion that is the conjugate base of 9-cis-4-oxo-16-hydroxyretinoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a retinoid anion, a hydroxy monocarboxylic acid anion and an oxo monocarboxylic acid anion. It is a conjugate base of a 9-cis-4-oxo-16-hydroxyretinoic acid.	N/A
86583377	The molecule is a 1-acylglycero-3-phospho-1'-glycerol(1-) in which the 1-acyl substituent is specified as oleoyl; major species at pH 7.3. It is a conjugate base of a 1-oleoyl-sn-glycero-3-phosphoglycerol.	N/A
25202413	The molecule is conjugate base of quercetin arising from selective deprotonation of the 7-hydroxy group; major species at pH 7.3. It is a conjugate base of a quercetin.	N/A
56927884	The molecule is a beta-alanine derivative arising from formal condensation of the carboxy group of beta-alanine 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 zwitterion and a beta-alanine derivative.	N/A
91861401	The molecule is an amino disaccharide that is an N-acetyl-beta-D-glucosamine in which the hydroxy group at position 3 has been converted into the corresponding beta-D-glucopyranoside. It is an amino disaccharide, a glycosylglucose derivative, a beta-D-glucoside and a member of acetamides.	N/A
3016	The molecule is a 1,4-benzodiazepinone, an organochlorine compound and an aromatic ketone. It has a role as an anxiolytic drug. It derives from a monofluorobenzene and a diazepam.	N/A
138911170	The molecule is a dipeptide composed of N-acetyl-L-aspartic acid and glycine joined by a peptide linkage. It has a role as a human metabolite. It derives from a N-acetyl-L-aspartic acid and a glycine. It is a conjugate acid of an Ac-Asp-Glu(3-).	N/A
91848494	The molecule is an amino disaccharide consisting of N-acetylglucosamine having an N-acetylgalactosaminyl resiude attached at the 4-position via a beta-linkage. It has a role as an epitope.	N/A
1549103	The molecule is the (Z)-3-(uracil-1-yl)acrylic acid. It is a conjugate acid of a Z(IAN)-3-(uracil-1-yl)acrylate. It is a tautomer of a Z(IAN)-3-(uracil-1-yl)acrylic acid.	N/A
49852310	The molecule is a cationic sphingoid that is the conjugate acid of 3-dehydrohexadecasphinganine, obtained by protonation of the primary amino function; major species at pH 7.3. It is a conjugate acid of a 3-dehydrohexadecasphinganine.	N/A
57262456	The molecule is a dipeptide formed from L-glutamine and L-valine residues. It has a role as a metabolite. It derives from a L-glutamine and a L-valine.	N/A
91851033	The molecule is a nine-membered branched glucosamine oligosaccharide consisting of eight D-mannosyl residues and one N-acetylglucosamine residue (the latter being located at the reducing end). An intermediate glycan structure of glycosylated proteins.	N/A
11564465	The molecule is the stable isotope of lithium with relative atomic mass 6.015122, 7.5 atom percent natural abundance and nuclear spin 1.	N/A
1388675	The molecule is an 8-cyclohexyl-2,3,3a,4,5,6-hexahydropyrazino[3,2,1-jk]carbazole that is the (R)-enantiomer of tetrindole. It is a conjugate base of a (R)-tetrindole(1+). It is an enantiomer of a (S)-tetrindole.	N/A
6436265	The molecule is a tetracyclic diterpene alkaloid that is a phytotoxin produced by several Delphinium species. It has a role as a phytotoxin. It is a tetracyclic diterpenoid, a pyrrolidinone, an epoxide and a tertiary amino compound. It derives from a hydride of an ent-pimara-7,15-diene.	N/A
52921642	The molecule is an oxime O-ether consisting of progesterone having an O-(carboxymethyl)oxime group at the 3-position. It is an oxime O-ether, a 20-oxo steroid and a monocarboxylic acid. It derives from a progesterone.	N/A
80635	The molecule is a sulfonamide containing a benzamido substituent on nitrogen. An antibacterial/antimicrobial, it is often used in conjunction with sulfathiazole and sulfacetamide as a topical, intravaginal antibacterial preparation. It has a role as an antibacterial drug and an antimicrobial drug. It is a sulfonamide, a member of benzenes and a sulfonamide antibiotic.	N/A
24778770	The molecule is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at positions 1 and 2 are both specified as (9Z)-hexadecenoyl. It has a role as a mouse metabolite. It derives from a palmitoleic acid.	N/A
86289063	The molecule is an organophosphate oxoanion obtained by deprotonation of the two diphosphate OH groups of alpha-NAD(1+); major species at pH 7.3. It is a conjugate base of an alpha-NAD(+).	N/A
86289831	The molecule is an (omega-1)-hydroxy fatty acid that is (11R)-11-hydroxylauric 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 medium-chain fatty acid. It derives from an (11R)-11-hydroxylauric acid.	N/A
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 3-hydroxy fatty acyl-CoA, an unsaturated fatty acyl-CoA and a long-chain fatty acyl-CoA. It is a conjugate acid of a (3R,8Z,11Z,14Z,17Z)-3-hydroxyicosatetraenoyl-CoA(4-).	N/A
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, a N-(fatty 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.	N/A
71768073	The molecule is a member of the class of isocoumarins that is 6,8-dihydroxy-3,4-dihydro-1H-isochromen-1-one substituted by a [6-methyltetrahydro-2H-pyran-2-yl]methyl group at position 3. It has been isolated from the fungus Chaetomium globosum and Aspergillus flavus. It has a role as an antifungal agent, an antiplasmodial drug, an Aspergillus metabolite and a Chaetomium metabolite. It is a member of isocoumarins, a member of pyrans and a member of resorcinols.	N/A
152423	The molecule is an N-1-[(naphthalen-2-yl)amino]-1-oxo-3-phenylpropan-2-ylbenzamide that is the amide obtained by formal condensation of the carboxy group of N-benzoyl-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-ylbenzamide and a L-phenylalanine derivative. It is an enantiomer of a N-benzoyl-D-phenylalanine 2-naphthylamide.	N/A
86289881	The molecule is an ascarosyloxycarboxylic acid beta-D-glucopyranosyl ester resulting from the formal esterification of the carboxy group of ascr#26 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#26.	N/A
16961	The molecule is an organic sodium salt that is the disodium salt of etiocholanolone phosphate. It contains an etiocholanolone phosphate(2-).	N/A
147394	The molecule is a viscumneoside that is homoeriodictyol in which the hydroxy group at position 7 has been converted into the corresponding beta-D-glucopyranoside, the 2-hydroxy group of which has been converted to its beta-D-apiofuranoside derivative. 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 and a beta-D-glucoside. It derives from a beta-D-apiose and a homoeriodictyol.	N/A
5281252	The molecule is a carotenol that is gamma-carotene carrying two hydroxy substituents at positions 3 and 1'. It has a role as a marine metabolite. It is a carotenol and a diol.	N/A
73417092	The molecule is the meso-isomer of isocitric acid. It is a conjugate acid of a meso-isocitrate(3-).	N/A
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 substituents at positions 4a and 4b. It has a role as a Mycoplasma genitalium metabolite.	N/A
86289598	The molecule is a 3-oxo Delta(4)-steroid that is androst-4-ene carrying three oxo-substituents at positions 3, 11 and 17. It has a role as an androgen, a human urinary metabolite, a marine metabolite and an EC 1.1.1.146 (11beta-hydroxysteroid dehydrogenase) inhibitor. It is a 3-oxo-Delta(4) steroid, a 17-oxo steroid, an androstanoid and an 11-oxo steroid. It derives from a hydride of an androstane.	N/A
91666360	The molecule is a polyacyl alpha,alpha-trehalose derivative that is 2'-sulfo-alpha,alpha-trehalose carrying palmitoyl and stearoyl groups at positions 2 and 3 respectively. It has a role as a bacterial metabolite. It is a polyacyl alpha,alpha-trehalose derivative, a sulfoglycolipid and a trehalose sulfate. It is a conjugate acid of a 2-palmitoyl-3-stearoyl-2'-sulfo-alpha,alpha-trehalose(1-).	N/A
86289401	The molecule is 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 (S)-3-(4-oxo-4,5-dihydro-1H-imidazol-5-yl)propanoic acid, a 3-(4-oxo-4,5-dihydro-1H-imidazol-5-yl)propanoate(1-) and a 3-(4-oxo-4,5-dihydro-1H-imidazol-5-yl)propanoic acid.	N/A
25271747	The molecule is a monocarboxylic acid that is propionic acid in which one of the hydrogens at position 2 is substituted by a 4-[(2-oxocyclopentyl)methyl]phenyl group (the S-enantiomer). A prodrug that is rapidly converted into its active trans-alcohol metabolite following oral administration. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an antipyretic, a cyclooxygenase 2 inhibitor and a prodrug. It is a monocarboxylic acid and a member of cyclopentanones. It derives from a propionic acid. It is a conjugate acid of a loxoprofen(1-).	N/A
442771	The molecule is a dihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5 and 7 and a methoxy group at position 4' respectively. It has a role as a plant metabolite. It is a dimethoxyflavanone and a dihydroxyflavanone. It derives from a flavanone.	N/A
52937174	The molecule is an abietane diterpenoid that is podocarpa-8,11,13-triene substituted by a propan-2-yl group at position 14, a hydroxy group at position 11 and a carboxy group at position 16. It is isolated from Podocarpus latifolius. It has a role as a metabolite. It is an abietane diterpenoid, a member of phenols, a monocarboxylic acid and a secondary alcohol.	N/A
53359350	The molecule is a flavanone glycoside that is 7-hydroxyflavanone attached to a 2-O-(6-deoxy-alpha-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.	N/A
5352099	The molecule is an enone that is a tetraprenyl benzophenone derivative isolated from Rheedia gardneriana and Garcinia brasiliensis. It exhibits anti-allergic, antibacterial, trypanocidal and vasodilating activities. It has a role as a metabolite, an anti-allergic agent, an antibacterial agent, a trypanocidal drug, a vasodilator agent and an anti-inflammatory agent. It is an enol, an enone, a bridged compound and an aromatic ketone.	N/A
6857396	The molecule is a monocarboxylic acid anion resulting from deprotonation of the carboxy group of N-acetyl-D-glucosaminic acid; major species at pH 7.3. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It derives from a D-gluconate. It is a conjugate base of a N-acetyl-D-glucosaminic acid.	N/A
16725794	The molecule is a pyridine alkaloid that is 2,2'-bipyridine substituted by a chloro group at position 4 and an aminocarbonyl 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, a pyridinecarboxylate ester and a member of monochlorobenzenes. It derives from a hydride of a 2,2'-bipyridine.	N/A
9839333	The molecule is a dipeptide formed from L-tryptophan and L-proline residues. It has a role as a metabolite. It derives from a L-tryptophan and a L-proline.	N/A
65663	The molecule is a tripeptide that is L-leucyl-L-leucyl-L-leucine in which the C-terminal carboxy group has been reduced to the corresponding aldehyde and the N-terminal amino group is protected as its benzyloxycarbonyl derivative. It has a role as a proteasome inhibitor. It is a tripeptide, an amino aldehyde and a carbamate ester.	N/A
5312441	The molecule is an octadecenoic acid having a double bond at position 11; and which can occur in cis- or trans- configurations. It is an octadecenoic acid and a straight-chain fatty acid. It is a conjugate acid of a vaccenate(1-).	N/A
56955925	The molecule is a branched amino hexasaccharide compound consisting of the linear trisaccharide beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-D-glucosamine in which the mannosyl residue has a beta-D-xylosyl residue attached at position 2 as well as two alpha-D-mannosyl residues at positions 3 and 6. It has a role as a carbohydrate allergen. It is an amino hexasaccharide, a glucosamine oligosaccharide and a high-mannose oligosaccharide.	N/A
6941547	The molecule is the (S)-enantiomer of 2-(4-chloro-2-methylphenoxy)propanoic acid; the inactive stereoisomer of the racemic herbicide mecoprop. It is a conjugate base of a (S)-2-(4-chloro-2-methylphenoxy)propanoic acid. It is an enantiomer of a (R)-mecoprop(1-).	N/A
7641	The molecule is a triglyceride obtained by formal acylation of the three hydroxy groups of glycerol by hexanoic acid. It has a role as a flavouring agent. It is a triglyceride and a hexanoate ester.	N/A
53320361	The molecule is an azamacrocycle which is used which is in combination with dasabuvir sodium hydrate, ombitasvir 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 hepatitis C protease inhibitor. It is an azamacrocycle, a member of ureas, an aromatic amide, an aromatic ether, a lactam, a member of phenanthridines, a member of cyclopropanes and a N-acylurea.	N/A
44575705	The molecule is a pentacyclic triterpenoid with formula C30H48O4, originally isolated from Tripterygium hypoglaucum. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a hydroxy monocarboxylic acid and a diol. It derives from a hydride of an oleanane.	N/A
135398747	The molecule is an organic cation that is 1-pyrroline bearing an N-methyl substituent. It has a role as a human metabolite and a mouse metabolite. It derives from a hydride of a 1-pyrrolinium.	N/A
443450	The molecule is a C20-gibberellin that is gibberellin A12 carrying an additional hydroxy substituent at the 3beta-position It has a role as a plant metabolite. It is a C20-gibberellin, a dicarboxylic acid, a secondary alcohol and an olefinic compound. It derives from a gibberellin A12.	N/A
126843446	The molecule is a linear seventeen-membered polypeptide comprising the sequence 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. It has a role as an epitope.	N/A
70680335	The molecule is an amino trisaccharide consisting of N-acetyl-alpha-D-glucosamine, beta-D-galactose and N-acetyl-D-glucosamine residues all linked sequentially (1->4). It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide.	N/A
5464344	The molecule is a tripeptide composed of L-phenylalanine and two L-proline units joined by peptide linkages. It has a role as a metabolite. It derives from a L-phenylalanine and a L-proline.	N/A
612831	The molecule is a benzophenone that is the methyl ester of 2-(2,6-dichloro-4-hydroxy-5-methylbenzoyl)-4-hydroxybicyclo[3.2.1]oct-3-en-2-one. It has a role as a metabolite. It is a member of benzophenones, a carboxylic ester, an aromatic ether, a member of phenols and a dichlorobenzene. It derives from a 2,6-dichloro-4-hydroxy-5-methylbenzoic acid.	N/A
71581240	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)-heptadecenoic acid. It is a long-chain fatty acyl-CoA, an 11,12-saturated fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of a (9Z)-heptadecenoyl-CoA(4-).	N/A
38521	The molecule is a member of the class of guanidines obtained by replacement of one of the amino hydrogens of guanidine itself by a (1,3,2-dioxaborolan-2-yl)oxypropyl group. It is a 1,3,2-dioxaborolane and a member of guanidines.	N/A
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 sesquiterpene lactone, a methyl ketone, a secondary alcohol and an enone.	N/A
25164049	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.	N/A
45266534	The molecule is tetraanion of (Z)-3-methylbut-2-enoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It has a role as a human metabolite. It is a conjugate base of a (Z)-3-methylbut-2-enoyl-CoA.	N/A
16129635	The molecule is a homodetic cyclic decapeptide consisting of D-Phe, L-Pro, L-Trp, D-Phe, L-Asn, L-Gln, L-Tyr, L-Val, L-Orn, and L-Leu residues 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.	N/A
5351216	The molecule is a 1-methylxanthine tautomer where the imidazole proton is located at the 7-position. It has a role as a mouse metabolite. It derives from a 7H-xanthine.	N/A
10262598	The molecule is a cyclopentapyran that is (4aS,7aR)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran substituted at position 1 by an oxo group and at positions 4 and 7 by methyl groups, respectively (the 4aS,7S,7aR-diastereomer). An iridoid monoterpenoid isolated from several Nepeta plant species. It is an aphid sex pheromone and cat attractant, and exhibits antibacterial, antifungal, and analgesic properties. It has a role as a pheromone, a plant metabolite, an insect attractant, an analgesic, an insect repellent, an antibacterial agent and an antifungal agent. It is an iridoid monoterpenoid and a cyclopentapyran.	N/A
3007855	The molecule is a metal chloride salt with a zinc atom as the counterion. It has a role as an antimanic drug. It is a zinc molecular entity and a metal chloride.	N/A
10342293	The molecule is a member of the class of xanthones that is 9H-xanthene substituted by hydroxy group at positions 1, 3 and 6, a methoxy group at position 7, an oxo group at position 9 and prenyl groups at positions 2 and 8. Isolated from the stems of Cratoxylum cochinchinense, it exhibits antioxidant, antimicrobial and antitumour activities. It has a role as an antineoplastic agent, an antimicrobial agent, an antioxidant and a plant metabolite. It is a member of xanthones, a member of phenols and an aromatic ether.	N/A
25240373	The molecule is a triacylglycerol 52:3 in which the acyl groups at positions 1, 2 and 3 are specified as palmitoleoyl, linoleoyl and oleoyl respectively. It has a role as a Caenorhabditis elegans metabolite and a mouse metabolite. It is a triacyl-sn-glycerol, a triacylglycerol 52:3 and a linoleoyl containing 1,2,3-triacyl-sn-glycerol.	N/A
136084724	The molecule is a L-histidine derivative that is L-histidine substituted at poisition 2 (on the imidazole ring) by a 3-methylbut-2-en-1-yl group. It is a non-proteinogenic L-alpha-amino acid and a L-histidine derivative. It is a tautomer of a 2-[3-methylbut-2-en-1-yl]-L-histidine dizwitterion.	N/A
25245732	The molecule is an epoxy 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 is an omega-hydroxy fatty acid anion and a hydroxyoctadecanoate. It derives from a 9,10-epoxy-18-hydroxyoctadecanoate. It is a conjugate base of a 9,10-epoxy-18-hydroxyoctadecanoic acid.	N/A
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 [(2E)-3-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)prop-2-enoyl]oxy residue. 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.	N/A
5288347	The molecule is an amino disaccharide consisting of beta-D-galacopyranose and 2-acetamido-2-deoxyalpha-D-galactopyranose residues joined in sequence by a (1->3) glycosidic linkage. It is an amino disaccharide and a member of acetamides. It derives from a N-acetyl-alpha-D-galactosamine and a beta-D-galactose.	N/A
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 butyl group.	N/A
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-hydroxyglutaric acid. It derives from a glutaryl-CoA and a 2-hydroxyglutaric acid. It is a conjugate acid of a 2-hydroxyglutaryl-CoA(5-).	N/A
119444	The molecule is a flavanone glycoside that is liquiritigenin attached to a alpha-L-rhamnopyranosyl residue at position 4' via a glycosidic linkage. It has a role as a plant metabolite, an anticoronaviral agent and an anti-inflammatory agent. It is a flavanone glycoside, a monomethoxyflavanone, a tetrahydroxyflavanone, a disaccharide derivative and a secondary alpha-hydroxy ketone. It derives from a liquiritigenin.	N/A
129626772	The molecule is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl substituent both at positions 1 and 2 is specified as heptanoyl. It derives from a heptanoic acid. It is a tautomer of a 1,2-diheptanoyl-sn-glycero-3-phosphoethanolamine zwitterion.	N/A
46878378	The molecule is a phenolate anion that results from the removal of a proton from the hydroxy group at position 7 of pratensein. It is a conjugate base of a pratensein.	N/A
516893	The molecule is a potassium salt comprising equal numbers of potassium and acetate ions It has a role as a food acidity regulator. It contains an acetate.	N/A
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 methylglyoxal. It has a role as an antigen.	N/A
71298228	The molecule is a branched pentasaccharide consisting of an D-GlcNAc residue at the reducing end with a beta-D-Xyl(1->2)-beta-D-Man(1->4)-beta-D-GlcNAc moiety attached via a beta-(1->4)-linkage and a D-Fuc residue attached via an alpha-(1->3)-linkage. It is an amino pentasaccharide and a glucosamine oligosaccharide.	N/A
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, a 3-hydroxy fatty acyl-CoA and a medium-chain fatty acyl-CoA. It derives from a decanoic acid. It is a conjugate acid of a (R)-3-hydroxydecanoyl-CoA(4-).	N/A
165627	The molecule is the D-enantiomer of 2-aminoadipic acid. It has a role as an Escherichia coli metabolite and a human metabolite. It derives from an adipic acid. It is a conjugate acid of a D-adipate(1-). It is an enantiomer of a L-adipic acid.	N/A
65552	The molecule is a monocarboxylic acid that is (3,5-diiodophenyl)propanoic acid in which the phenolic hydroxy group has been replaced by a 4-hydroxyphenyl group. An ionotropic analogue of L-thyroxine. It is an organoiodine compound, an aromatic ether, a member of phenols and a monocarboxylic acid.	N/A
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.	N/A
447154	The molecule is a dicarboxylic acid monoamide obtained by formal condensation of the anilino group of P-phenyl-L-phenylalanine with one of the carboxy groups of glutaric acid. It has a role as a hapten. It is an alpha-amino acid ester and a dicarboxylic acid monoamide. It derives from a L-phenylalanine and a glutaric acid.	N/A
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-phenylalaninamide (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 an antimicrobial agent, a cysteine protease inhibitor and a Penicillium metabolite. It is a monocarboxylic acid, a primary amino compound, an epoxide and a dicarboxylic acid monoamide.	N/A
21843	The molecule is a diamine that is ethane in which both of the hydrogens are replaced by methyl groups. It has a role as a carcinogenic agent. It derives from a hydride of an ethane.	N/A
444234	The molecule is an organic cation that is the conjugate acid of 1H-imidazole. It is a conjugate acid of a 1H-imidazole.	N/A
92136117	The molecule is a carbohydrate sulfonate that is D-glucuronic acid esterified at O-3 by sulfuric acid. It derives from an aldehydo-D-glucuronic acid.	N/A
23421197	The molecule is an organophosphate oxoanion resulting from deprotonation of the phosphate OH groups of D-galactose 6-phosphate; major species at pH 7.3. It has a role as a human metabolite. It derives from a D-galactose. It is a conjugate base of a D-galactose 6-phosphate.	N/A
9795157	The molecule is a monosaccharide sulfate that is D-glucopyranose carrying a single sulfo substituent at position 6. It derives from a D-glucopyranose. It is a conjugate acid of a D-glucopyranose 6-sulfate(1-).	N/A
9500	The molecule is an aminopyridine that is 4-aminopyridine which is substituted by a hydroxy group at position 3. It is a potassium channel blocker which restores axonal conduction after spinal cord injury. It has a role as a potassium channel blocker. It is an aminopyridine, an aromatic amine and an aromatic primary alcohol. It derives from a 4-aminopyridine.	N/A
51399572	The molecule is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of marinolic acid C. The major species at pH 7.3. It is a monocarboxylic acid anion and a member of marilonates. It is a conjugate base of a marinolic acid C.	N/A
4685776	The molecule is an organic cation obtained by protonation of the tertiary amino group of benzydamine. It is the major microspecies at pH 7.3 of benzydamine, which is a locally-acting nonsteroidal anti-inflammatory drug with additional local anaesthetic and analgesic properties. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a benzydamine.	N/A
53262356	The molecule is an acyl-CoA(4-) that is the tetraanion of hexanoyl-CoA, arising from deprotonation of phosphate and diphosphate functions. It has a role as a human metabolite. It is a saturated fatty acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a hexanoyl-CoA.	N/A
7789	The molecule is a hydroxy fatty acid that is palmitic (hexadecanoic) acid carrying a single hydroxy substituent at position 14. It is a hydroxy fatty acid and a long-chain fatty acid. It derives from a hexadecanoic acid. It is a conjugate acid of a 14-hydroxypalmitate.	N/A
11494158	The molecule is a polyunsaturated fatty acid that is tetracosanoic acid having a terminal alkyne group and a 9,10-cyclopropenyl group. It has a role as a human blood serum metabolite. It is a cyclopropenyl fatty acid, an acetylenic fatty acid, a polyunsaturated fatty acid, a long-chain fatty acid and a terminal acetylenic compound.	N/A
6436079	The molecule is a retinal having 2E,4Z,6E,8E-double bond geometry. It has a role as a chromophore, a human metabolite and a mouse metabolite.	N/A
444167	The molecule is a monocarboxylic acid amide having an N-(5-carboxypentyl) substituent and a C-(4-hydroxy-3-nitrophenyl) substituent. It is a monocarboxylic acid, a member of 2-nitrophenols and a N-acyl-amino acid. It derives from a 6-aminohexanoic acid.	N/A
91848035	The molecule is a trisaccharide consisting of two beta-D-galactopyranose residues and a D-glucopyranose residue joined in sequence by (1->4) and (1->3) glycosidic bonds. It derives from a beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranose and a D-glucopyranose.	N/A
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.	N/A
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-).	N/A
56655722	The molecule is a triterpenoid saponin of the class of cucurbitane glycosides isolated from Machilus yaoshansis. It has a role as a plant metabolite. It is a beta-D-glucoside, a monosaccharide derivative, a triterpenoid saponin and a tertiary alpha-hydroxy ketone.	N/A
101688128	The molecule is a dihydroagarofuran sesquiterpenoid that is isolated from Tripterygium hypoglaucum. It has a role as a plant metabolite. It is a dihydroagarofuran sesquiterpenoid, an acetate ester, a member of furans, a macrolide, a pyridine alkaloid, a bridged compound and a sesquiterpene alkaloid.	N/A
70698172	The molecule is a lignan isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a lignan, a dimethoxybenzene, a polyphenol, an aromatic ketone and a primary alcohol.	N/A
45266554	The molecule is an acyl-CoA oxoanion arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions of (3S)-hydroxyadipyl-CoA. It derives from an oxoacid. It is a conjugate base of a (3S)-3-Hydroxyadipyl-CoA.	N/A
110635	The molecule is an organic heterohexacyclic compound that is a mycotoxic indole alkaloid, consisting of fumitremorgin C lacking the 9-methoxy substituent. It has a role as a mycotoxin. It is an indole alkaloid and an organic heterohexacyclic compound.	N/A
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 tridecyl 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.	N/A
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 2-chlorophenyl group while the other is replaced by a 4-chlorophenyl group. It is a tertiary alcohol, a member of monochlorobenzenes and a member of pyrimidines.	N/A
135926581	The molecule is trianion of 5,10-methylenetetrahydromethanopterin arising from deprotonation of phosphate and carboxy groups; major species at pH 7.3. It is an organophosphate oxoanion and a dicarboxylic acid anion. It is a conjugate base of a 5,10-methylenetetrahydromethanopterin.	N/A
119058222	The molecule is a docosanoid anion that is the conjugate base of (16S,17S)-epoxy-(4Z,7Z,10Z,12E,14E,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 (16S,17S)-epoxy-(4Z,7Z,10Z,12E,14E,19Z)-docosahexaenoic acid.	N/A
76962957	The molecule is an ammonium salt resulting from the formal reaction of the carboxy group of (S)-imazaquin with 1 mol eq. of ammonia. It contains a (S)-imazaquin(1-). It is an enantiomer of a (R)-imazaquin-ammonium.	N/A
9929643	The molecule is a macrolide that is the 7-oxo derivative of zeaenol (the 5E stereoisomer). Isolated from Fungi, it exhibits cytotoxic, antibacterial and inhibitory activity against NF-kappaB. It has a role as a metabolite, an antibacterial agent, a NF-kappaB inhibitor and an antineoplastic agent. It is an aromatic ether, a macrolide, a member of phenols, a secondary alcohol and a secondary alpha-hydroxy ketone.	N/A
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)sulfinyl, and amino groups, respectively. It is a nitrile, a dichlorobenzene, a primary amino compound, a member of pyrazoles, a sulfoxide and a member of (trifluoromethyl)benzenes.	N/A
19770548	The molecule is a glycol that is octacosane bearing two hydroxy substituents located at positions 1 and 2. It derives from an octacosane.	N/A
135912260	The molecule is an oxo carboxylic acid anion that is the conjugate base 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'-oxopropenyl)-4,6-dihydroxypicolinic acid.	N/A
12590335	The molecule is a sphingoid that is tetradecasphinganine in which the terminal hydroxy group has been replaced by a hydrogen. It has a role as a metabolite. It is a sphingoid and an amino alcohol. It derives from a tetradecasphinganine.	N/A
36687778	The molecule is a dication whose structure comprises a pentane backbone linking two 1-methylpyrrolidinium groups; a nicotinic antagonist used as a ganglionic blocking agent in hypertension. It contains a pyrrolidinium ion.	N/A
56951734	The molecule is an N-acyl-D-galactosylsphinganine in which the ceramide N-acyl group is specified as hexadecanoyl. It derives from a hexadecanoic acid.	N/A
9908268	The molecule is a monoalkyl phosphate that is the 4-aminomethyl derivative of tetradecyl phosphate. It is an aminoalkyl phosphate and a primary amino compound. It derives from a tetradecyl phosphate.	N/A
6992367	The molecule is a dipeptide that is the N-(L-alpha-aspartyl) derivative of L-leucine. It has a role as a human urinary metabolite. It derives from a L-aspartic acid and a L-leucine.	N/A
91851111	The molecule is an amino oligosaccharide that is a branched tridecasaccharide derivative in which beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-[beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)-alpha-D-mannosyl and beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-[beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-alpha-D-mannosyl branched pentasaccharide units are linked (1->6) and (1->3) respectively to the mannose residue of a beta-D-man	N/A
6436223	The molecule is a macrolide that is a 14-memebered macrocycle fused to a 3-methoxyphenol ring. Isolated from Fungi and Cochliobolus lunatus, it exhibits antibacterial and inhibitory activity against NF-kappaB. It has a role as a metabolite, an antibacterial agent and a NF-kappaB inhibitor. It is a macrolide, a member of phenols, a secondary alcohol and an aromatic ether.	N/A
439715	The molecule is a pyrimidine 2'-deoxyribonucleoside 3'-monophosphate having uracil as the nucleobase. It is a deoxyuridine phosphate and a pyrimidine 2'-deoxyribonucleoside 3'-monophosphate. It derives from a 3'-UMP.	N/A
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 (E)-1-(glutathion-S-yl)-2-(methylthio)acetohydroximate. Major microspecies at pH 7.3. It is a conjugate base of an (E)-1-(glutathion-S-yl)-2-(methylthio)acetohydroximate.	N/A
4419940	The molecule is a nitrobenzoate that is the conjugate base of 4-nitrobenzoic acid. It has a role as a human metabolite. It is a conjugate base of a 4-nitrobenzoic acid.	N/A
58321253	The molecule is an organosulfonate oxoanion obtained by deprotonation of the sulfo groups of 4-aminobenzene-1,3-disulfonic acid. It is a conjugate base of a 4-aminobenzene-1,3-disulfonic acid.	N/A
90657283	The molecule is a nucleotide-sugar oxoanion arising from deprotonation of the free diphosphate OH groups of dTDP-4-dehydro-4,6-dideoxy-alpha-D-glucose; major species at pH 7.3. It is a conjugate base of a dTDP-4-dehydro-4,6-dideoxy-alpha-D-glucose.	N/A
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.	N/A
43594	The molecule is a cephalosporin compound having (1H-1,2,3-triazol-4-ylsulfanyl)methyl and [(2R)-2-amino-2-(4-sulfophenyl)]acetamido side-groups. An antibacterial drug first prepared in the 1970s, it has more recently been found to be an inhibitor of eukaryotic elongation factor-2 kinase (eEF2K), which is used for the treatment of a variety of crops. It has a role as an antibacterial drug and an EC 2.7.11.20 (elongation factor 2 kinase) inhibitor. It is a cephalosporin, a semisynthetic derivative, a carboxylic acid, a member of triazoles, a member of phenols and an amino acid amide.	N/A
521293	The molecule is conjugate acid of carbon monoxide arising from protonation of the carbon; major species at pH 7.3. It is a conjugate acid of a carbon monoxide.	N/A
132472305	The molecule is a phosphatidylglycerol (18:3/16:1) in which the 1- and 2-acyl groups are specified as alpha-linolenoyl and (3E)-hexadecenoyl respectively. It has a role as a Brassica napus metabolite. It is a phosphatidylglycerol 18:3/16:1 and a L-alpha-phosphatidylglycerol.	N/A
78373	The molecule is a tertiary amino compound that is ammonia in which each hydrogen atom is substituted by an methyl group. It has a role as a human xenobiotic metabolite and an Escherichia coli metabolite. It is a tertiary amino compound, an amino alcohol and a monomethoxybenzene. It derives from a triethylamine. It is a conjugate base of a methoxyaminium(1+).	N/A
3002216	The molecule is a sesquiterpene alkaloid that is isolated from Tripterygium forrestii, Platanus chiapensis and Maytenus chiapensis. 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.	N/A
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.	N/A
6993401	The molecule is a dipeptide formed from L-tryptophan and L-alanine residues. It has a role as a metabolite. It derives from a L-tryptophan and a L-alanine. It is a tautomer of a His-Ala zwitterion.	N/A
1978	The molecule is a monocarboxylic acid amide that is butanamide substituted by a hydroxy group at position 4 and a 2-hydroxy-4-propylphenoxy group at position 2. It is isolated from the culture broth of Streptomyces sp.USF-6280 and exhibits DPPH radical scavenging activity. It has a role as a metabolite and a radical scavenger. It is a monocarboxylic acid amide, a member of phenols and a secondary amino compound.	N/A
71296164	The molecule is an amino cyclitol glycoside that is kanamycin A acylated at the N-1 position by a 4-amino-2-hydroxybutyryl group. It has a role as an antimicrobial agent, an antibacterial drug and a nephrotoxin. It is an alpha-D-glucoside, an aminoglycoside, a carboxamide and an amino cyclitol glycoside. It derives from a kanamycin A. It is a conjugate base of an amikacin(4+).	N/A
54686764	The molecule is tetracycline which lacks the methyl substituent at position 7 and in which the hydrogen para- to the phenolic hydroxy group is substituted by chlorine. Like tetracycline, it is an antibiotic, but being excreted more slowly, effective blood levels are maintained for longer. It is used (mainly as the hydrochloride) 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.	N/A
130904	The molecule is a 20-oxo steroid that is 17alpha-pregn-5-en-20-one substituted by a benzoyl group at position 12 and a methyl group at position 17 (the 22R stereoisomer). It is isolated from the roots of Calotropis gigantea and displays inhibitory effects towards chronic myelogenous leukemia K562 and human gastric cancer SGC-7901 cells. It has a role as a metabolite and an antineoplastic agent. It is a 17beta-hydroxy steroid, a 3-oxo-Delta(5)-steroid, a tertiary amino compound and a monocarboxylic acid amide. It derives from a hydride of a pregnane.	N/A
70680268	The molecule is a C-nitro compound that is phenylacetaldehyde substituted at positions 3 and 4 by nitro and hydroxy groups respectively. It is a member of phenylacetaldehydes and a member of 2-nitrophenols. It is a conjugate acid of a 4-hydroxy-3-nitrophenylacetaldehyde(1-).	N/A
86289376	The molecule is a 2-acyl-sn-glycero-3-phosphoserine(1-) that is the conjugate base of 2-arachidonoyl-sn-glycero-3-phosphoserine, obtained by deprotonation of the phosphate and carboxy groups and protonation of the amino group; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a 2-arachidonoyl-sn-glycero-3-phosphoserine.	N/A
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, 5 and 7 and two isoprenyl groups at positions 2 and 8 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 and a member of xanthones.	N/A
25202509	The molecule is a member of the class of phosphocholines that is the chloine ester of CDP. It is an intermediate obtained in the biosynthetic pathway of structural phospholipids in cell membranes. It has a role as a human metabolite, a psychotropic drug, a neuroprotective agent, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is a member of phosphocholines and a member of nucleotide-(amino alcohol)s. It derives from a CDP. It is a conjugate base of a CDP-choline(1+).	N/A
441107	The molecule is a member of the class of pretetramides that is 6-methyltetracene-2-carboxamide carrying six hydroxy substituents at positions 1, 3, 4, 10, 11 and 12. It has a role as a bacterial metabolite. It is a conjugate acid of a 4-hydroxy-6-methylpretetramide(1-).	N/A
49852315	The molecule is an organic anion that is the conjugate base of aspulvinone E, arising from selective deprotonation of the butenolide OH group; major species at pH 7.3. It is a conjugate base of an aspulvinone E.	N/A
5505	The molecule is a urea that consists of 1-butylurea having a 4-methylbenzenesulfonyl group attached at the 3-position. It has a role as a metabolite. It is a sulfonamide, a member of ureas and a member of benzyl alcohols.	N/A
135398604	The molecule is a tetrahydrofolic acid. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate acid of a 5,6,7,8-tetrahydrofolate(2-).	N/A
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][1]benzopyran-9-yl]oxy group. It is a natural product found in several plant species including Ruta graveolens and Citropsis articulata. It has a role as a plant metabolite, an antiplasmodial drug and an antibacterial agent. It is a beta-D-glucoside, a monosaccharide derivative and a member of psoralens.	N/A
28928	The molecule is an organosilicon compound that is silane in which the hydrogens have been replaced by three methyl and one ethyl group.	N/A
67495	The molecule is the organosulfur heterocyclic compound that is the parent compound of the thianthrenes, a tricyclic structure comprising two benzene rings fused to the b and e sides of 1,4-dithin. It is a mancude organic heterotricyclic parent, an organosulfur heterocyclic compound and a member of thianthrenes.	N/A
91826591	The molecule is a phosphate ion that is the conjugate base of dihydrogenphosphate. It has a role as a Saccharomyces cerevisiae metabolite and a cofactor. It is a divalent inorganic anion and a phosphate ion. It is a conjugate base of a dihydrogenphosphate. It is a conjugate acid of a phosphate(3-).	N/A
60962	The molecule is the hydrochloride salt of phenylhydrazine; a direct-acting vasodilator that is used as an antihypertensive agent. It has a role as a vasodilator agent and an antihypertensive agent. It contains a phenylhydrazine.	N/A
9863607	The molecule is a sesquiterpenoid that is isolated from the marine sponge Aplysinopsis digitata that exhibits cytotoxicity against P388 mouse leukemia cells. It has a role as a metabolite and an antineoplastic agent. It is a sesquiterpenoid, an enol, a cyclic ether, an organic heterotetracyclic compound and a secondary alcohol.	N/A
6329	The molecule is an azane and a member of hydrazines. It has a role as an EC 4.3.1.10 (serine-sulfate ammonia-lyase) inhibitor. It is a conjugate base of a hydrazinium(1+). It is a conjugate acid of a hydrazinide.	N/A
439713	The molecule is an optically active form of allantoin having (S)-(+)-configuration. It has a role as a mouse metabolite. It is an enantiomer of a (R)-(-)-allantoin.	N/A
45480563	The molecule is a 1,2-diacyl-sn-glycero-3-phosphocholine(1+) in which the acyl groups at C-1 and C-2 are hexadecanoyl and [(7-nitrobenz-2-oxa-1,3-diazol-4-yl)amino]acetyl respectively. It has a role as a fluorescent probe.	N/A
129900409	The molecule is a branched oligosaccharide carbohydrate consisting of a tetrasaccharide chain of deamino-alpha-neuraminyl (KDN), beta-D-galactosyl, N-acetyl-alpha-D-galactosaminyl and N-acetyl-D-galactosamine residues linked sequentially (2->3), (1->3) and (1->3), to the reducing-end N-acetyl-D-galactosamine residue of which is also linked (2->6) a single KDN or a (2->8)-linked chain of KDN residues, the number of KDN residues in the chain ranging between 1 and 9, with an average of 3. The diagram shows the structure with 3 KDN residues in the side-chain.	N/A
12735706	The molecule is a gamma-lactone that is oxolan-2-one substituted by a butyl group at position 5. It is a volatile compound found in peaches, mangoes, beef and ham. It has a role as a fungal metabolite, a mouse metabolite, a mammalian metabolite, an insect attractant, a plant metabolite and a flavouring agent. It is a gamma-lactone, a tetrahydrofuranone and a volatile organic compound.	N/A
522777	The molecule is a dihydroxybenzaldehyde that is 2,4-dihydroxybenzaldehyde in which the hydrogen at position 6 has been replaced by a methyl group. It is a fungal metabolite isolated from Grifola frondosa and Phlebiopsis gigantea. It has a role as an apoptosis inducer, an anti-inflammatory agent and a fungal metabolite.	N/A
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-).	N/A
70698390	The molecule is a phosphonic acid that is the 4-(2-carboxyethyl)phenyl phosphonate of 5-(2-carboxyethyl)-4-methoxyphosphonic acid. It has a role as an EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor. It is a member of phosphonic acids, an acetylenic compound and a member of phosphonic acids. It derives from a 5-(2-carboxyethyl)-4-methoxyphosphonic acid.	N/A
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 an isonocardicin C dizwitterion.	N/A
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.	N/A
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.	N/A
129011096	The molecule is a steroid glucuronide anion that is the conjugate base of 4-hydroxyestrone 3-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 a 4-hydroxyestrone 3-O-(beta-D-glucuronide).	N/A
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, an antineoplastic agent and a neuroprotective agent. It is a member of methoxybenzenes, a member of phenols, an aromatic ether and a cyclic ketone.	N/A
129320481	The molecule is a flavan-3,3',4,4',5,5',7-heptol that has (2R,3S,4S) configuration. It has a role as a metabolite. It is a flavan-3,3',4,4',5,5',7-heptol, a leucoanthocyanidin and a (2R,3S,4S)-leucoanthocyanidin. It derives from a (+)-gallocatechin.	N/A
25074887	The molecule is a polypeptide compound composed of ten natural and non-natural amino acid resiudes in a linear sequence. It has a role as a hormone antagonist and an antineoplastic agent.	N/A
6857777	The molecule is a ribonucleoside triphosphate oxoanion arising from deprotonation of three of the four triphosphate OH groups of uridine 5'-triphosphate; major species at pH 7.3. It is a conjugate base of an UTP.	N/A
45480596	The molecule is a maltotetraose tetrasaccharide in which the glucose residue at the reducing end is in the pyranose ring form and has alpha configuration at the anomeric carbon atom.	N/A
9548843	The molecule is a mycolic acid produced inter alia by Mycobacterium tuberculosis, the structure of which is heptacosanoic acid substituted at the alpha-carbon by a C55 chain which incorporates a hydroxy group at C-1, a cyclopropyl ring fused onto the C-16-C-17 bond, an oxo group at C-35 and a methyl group at C-36. It has a role as an antigen.	N/A
6419	The molecule is a member of the class of chloroethanes that is ethane substituted by chloro groups at positions 1, 1, 2 and 2.	N/A
51351805	The molecule is a branched amino tetrasaccharide comprising N-acetyl-beta-D-glucosamine at the reducing end with a beta-D-galactosyl group attached at the 4-position and a beta-D-galactosyl-(1->4)-beta-D-glucosyl moiety at the 6-position. It is an amino tetrasaccharide and a glucosamine oligosaccharide.	N/A
25010744	The molecule is an N,N-dihydroxy-alpha-amino acid having a 9-thiadecyl substituent at the 2-position. It derives from a hexahomomethionine. It is a conjugate acid of a N,N-dihydroxyhexahomomethioninate.	N/A
20843370	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. It is a conjugate acid of a butylglucosinolate.	N/A
7361	The molecule is a furan carrying two hydroxymethyl substituents at the 2- and 5-positions. It is a member of furans and a diol.	N/A
102571794	The molecule is the 20-hydroxy derivative of leukotriene B4. It has a role as a human metabolite and a mouse metabolite. It derives from a leukotriene B4. It is a conjugate acid of a 20-hydroxy-leukotriene B4(1-).	N/A
71388	The molecule is a member of the class of benzaldehydes carrying hydroxy and 1,2,4-trimethylpentyl substituents at positions 3 and 4 respectively. It is a member of benzaldehydes, a member of phenols and an aromatic alcohol.	N/A
159663	The molecule is a steroid sulfate that is the 3-sulfate of epiandrosterone. It has a role as a human metabolite and a mouse metabolite. It is a 17-oxo steroid, an androstanoid and a steroid sulfate. It derives from an epiandrosterone. It is a conjugate acid of an epiandrosterone sulfate(1-). It derives from a hydride of a 5alpha-androstane.	N/A
16219987	The molecule is a hydrochloride obtained by reaction of lurasidone with one equivalent of hydrochloric acid. An atypical antipsychotic agent used for the treatment of schizophrenia. It has a role as a dopaminergic antagonist, a serotonergic antagonist, an adrenergic antagonist and a second generation antipsychotic. It contains a lurasidone(1+).	N/A
784	The molecule is a sulfur oxoacid. It is a conjugate acid of a sulfenate. It derives from a hydride of a hydrogen sulfide.	N/A
70678534	The molecule is a muconic semialdehyde compound having a hydroxy substituent at the 2-position and a methyl substituent at the 5-position. It is a muconic semialdehyde and an alpha,beta-unsaturated monocarboxylic acid.	N/A
44559078	The molecule is an extended flavonoid that consists of (2S)-flavanone substituted by a hydroxy group at position 5, methoxy groups at positions 3' and 4', a prenyl group at position 6 and a gem-dimethylpyran ring fused across positions 7 and 8. 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 an extended flavonoid, a dimethoxyflavanone, a monohydroxyflavanone, a pyranochromane, a member of 4'-methoxyflavanones and a member of 3'-methoxyflavanones.	N/A
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.	N/A
124079391	The molecule is a monoterpenoid indole alkaloid with formula C21H22N2O2, originally isolated from the seeds of Strychnos nux-vomica. It has a role as a plant metabolite and an antineoplastic agent. It is a monoterpenoid indole alkaloid, an organic heterohexacyclic compound, a delta-lactam, a tertiary amino compound, an olefinic compound and a primary alcohol.	N/A
47528	The molecule is a monocarboxylic acid amide having an N-(5-nitro-2-furyl) substituent and a C-(4-hydroxy-3-nitrophenyl) substituent. It is a C-nitro compound, a member of furans and a monocarboxylic acid amide.	N/A
24892731	The molecule is a fatty acid ester obtained by formal condensation of the carboxy group of palmitic (hexadecanoic acid) with the hydroxy group of allyl alcohol. It is a fatty acid ester and a hexadecanoate ester. It derives from an all-cis-octadecanoic acid.	N/A
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.	N/A
102453304	The molecule is an N-acetyl-beta-D-glucosaminide in which the anomeric hydroxy hydrogen is replaced by a 4-nitrophenyl group. It has a role as a chromogenic compound. It is a C-nitro compound and a N-acetyl-beta-D-glucosaminide. It derives from a 4-nitrophenol.	N/A
91854726	The molecule is an alpha-L-fucoside resulting from the formal condensation of the hydroxy group at position 2 of D-mannitol with alpha-L-fucose. It is an alpha-L-fucoside and a glycosyl alditol. It derives from a D-mannitol.	N/A
643327	The molecule is the (R)-enantiomer of mandelic acid. It has a role as a human xenobiotic metabolite. It is a conjugate acid of a (R)-mandelate. It is an enantiomer of a (S)-mandelic acid.	N/A
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 nitrile, a dichlorobenzene, a primary amino compound, a member of pyrazoles, a sulfoxide and a member of (trifluoromethyl)benzenes.	N/A
2689	The molecule is an aminopyridine that is 4-(trifluoromethyl)pyridin-2-amine substituted at position 5 by a 2,6-di(morpholin-4-yl)pyrimidin-4-y group. A selective PI3K inhibitor with anti-tumour properties. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor and an antineoplastic agent. It is a member of morpholines, an aminopyrimidine, an aminopyridine and an organofluorine compound.	N/A
13454957	The molecule is a naphthoic acid that is 1-naphthoic acid carrying additional methyl and methyl substituents at positions 3 and 5 respectively. It has a role as a bacterial metabolite. It is a naphthoic acid and a member of naphthols. It is a conjugate acid of a 3-methyl-5-naphthoate.	N/A
5238	The molecule is an inorganic sodium salt having periodate as the counterion. It has a role as an oxidising agent. It contains a periodate.	N/A
70680348	The molecule is a 2,3-trans-enoyl CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (E)-isoheptadec-2-enoyl-CoA. It is a conjugate base of an (E)-isoheptadec-2-enoyl-CoA.	N/A
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', 4 and 4''. It has been isolated from Aspergillus taichungensis. It has a role as a mycotoxin and an Aspergillus metabolite. It is a para-terphenyl, a member of phenols and a dimethoxybenzene.	N/A
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-).	N/A
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.	N/A
86289144	The molecule is a 1-phosphatidyl-1D-myo-inositol 5-phosphate in which the phosphatidyl acyl groups at positions 1 and 2 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-).	N/A
21668242	The molecule is a secondary aliphatic ammonium ion obtained by protonation of both amino groups of pentamine. It has a role as a human metabolite, a plant metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate acid of a pentamine.	N/A
45266792	The molecule is a 3-hydroxy fatty acid produced by Mycobacterium tuberculosis. It has a role as a bacterial metabolite. It is a mycolic acid, a 3-hydroxy fatty acid and an ultra-long-chain fatty acid. It is a conjugate acid of a dihydroxy mycolate.	N/A
440184	The molecule is a 2-oxo monocarboxylic acid that is pyruvic acid in which one of the methyl hydrogens is substituted by a 3,4-diiodobenzoyl group. It has a role as a bacterial metabolite. It is a 2-oxo monocarboxylic acid and an organoiodine compound. It derives from a pyruvic acid. It is a conjugate acid of a 3-(3,4-diiodobenzoyl)pyruvate.	N/A
5277135	The molecule is an organofluorine compound that is 1-methyl-6-(propan-2-yl)-7-oxo-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid that has (S)-configuration. It is a conjugate acid of a (S)-tosufloxacin. It is an enantiomer of a (R)-tosufloxacin.	N/A
71296160	The molecule is a member of the class of aflatoxins that is aflatoxin B1 in which the hydrogen at the pro-3S position is replaced by a hydroxy group. It has a role as a human xenobiotic metabolite and a carcinogenic agent. It is an aflatoxin, an aromatic ether and an aromatic ketone. It derives from an aflatoxin B1.	N/A
56955935	The molecule is a branched polysaccharide acid oxoanion comprised of an octasaccharide repeating unit consisting of a backbone of two glucose and two glucuronate residues, and a side chain of three glucose and one galactose residues. The octasaccharide is modified by two non-stoichiometric O-acetyl groups and one non-stoichiometric hydroxybutanoyl group. Note that the structure shown and its molfile represent only one of the possible substitution patterns.	N/A
51351654	The molecule is an organosulfonate oxoanion that is the conjugate base of 6-deoxy-6-sulfoglucono-1,5-lactone, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a 6-deoxy-6-sulfoglucono-1,5-lactone.	N/A
45266906	The molecule is the monohydrochloride salt of azelastine. It has a role as a platelet aggregation inhibitor, a bronchodilator agent, an anti-asthmatic drug, an anti-allergic agent, a H1-receptor antagonist and an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor. It contains an azelastine.	N/A
443290	The molecule is a 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.	N/A
5976	The molecule is a tertiary amine that is ammonia in which each hydrogen atom is substituted by an methyl group. It has a role as a human xenobiotic metabolite and an Escherichia coli metabolite. It is a tertiary amine and a member of methylamines. It is a conjugate base of a trimethylammonium.	N/A
10917111	The molecule is a steroid alkaloid that is a synthetic analogue of vitamin D that acts a bone density conservation agent. It has a role as a bone density conservation agent. It is an enamide, a steroid alkaloid and a member of D3 vitamins.	N/A
44232492	The molecule is a dipeptide obtained by formal condensation of the carboxy group of L-glutamine with the amino group of L-leucine. It derives from a L-glutamine and a L-leucine.	N/A
71308401	The molecule is a 3-oxo-5alpha- steroid that is 5alpha-pregane-3-one carrying an additional hydroxy substituent at the 20beta-position. It is a 20-hydroxy steroid and a 3-oxo-5alpha-steroid. It derives from a hydride of a 5alpha-pregnane.	N/A
122706246	The molecule is a purine ribonucleoside 5'-monophosphate that is adenosine 5'-monophosphate in which one of the hydroxy groups of the phosphate has been condensed with the carboxylic acid group of L-threonine. It is a purine ribonucleoside 5'-monophosphate and a L-threonine derivative. It derives from an adenosine 5'-monophosphate. It is a conjugate acid of a L-threonyl-AMP(1-).	N/A
135738580	The molecule is a biopterin in which the 1,2-dihydroxypropyl group has (1R,2S)-configuration; naturally occurring form. It is an enantiomer of a D-erythro-biopterin.	N/A
4929	The molecule is a methylthio-1,3,5-triazine that is 2-(methylsulfanyl)-1,3,5-triazine substituted by an isopropylamino and an isopropylamino group at positions 4 and 6 respectively. It has a role as a herbicide and an environmental contaminant. It is a diamino-1,3,5-triazine and a methylthio-1,3,5-triazine.	N/A
131801225	The molecule is an anionic phospholipid that is the conjugate base of phosphomycoketide C32 obtained by deprotonation of the phosphate OH groups; major species at pH 7.3. It is a conjugate base of a phosphomycoketide C32.	N/A
54684893	The molecule is a monohydroxypyridine that is pyridine in which the hydrogen at position 3 has been replaced by a hydroxy group. It has been detected as a thermal degradation product from the smoke of the burning leaves of Salvia divinorum, a Mexican psychoactive plant.	N/A
91856782	The molecule is a trisaccharide consisting of two beta-D-glucopyranose residues and a beta-D-galactopyranose residue joined in sequence by (1->4) glycosidic bonds. It derives from a beta-cellobiose and a beta-D-galactose.	N/A
443326	The molecule is an indole alkaloid that is tabersonine substituted by hydroxy group at position 10 and a methoxy group at position 11. Isolated from Tabernaemontana corymbosa and Hazunta modesta, it exhibits cytotoxicity against human KB cells. It has a role as a metabolite and an antineoplastic agent. It is an indole alkaloid, an alkaloid ester, a member of phenols, an aromatic ether, a methyl ester and an organic heteropentacyclic compound. It derives from a tabersonine.	N/A
12546498	The molecule is an ethyl 2-(dimethylamino)-1-phenylcyclohex-3-ene-1-carboxylate that has S configuration at the carbon bearing the phenyl group and R 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 (1S,2R) isomer (i.e. the isomer derived from dextilidine). It has a role as an opioid analgesic and a prodrug. It is an enantiomer of an ent-dextilidine.	N/A
23615569	The molecule is dianion of D-arabinitol 1-phosphate. It is an organophosphate oxoanion and a monosaccharide 1-phosphate(2-). It is a conjugate base of a D-arabinitol 1-phosphate.	N/A
12313148	The molecule is a trihydroxyanthraquinone that is 9,10-anthraquinone which is substituted by hydroxy groups at positions 1, 3, and 8 and by a methyl group at position 6. It is present in the roots and barks of numerous plants (particularly rhubarb and buckthorn), moulds, and lichens. It is an active ingredient of various Chinese herbs. It has a role as a tyrosine kinase inhibitor, an antineoplastic agent, a laxative and a plant metabolite. It derives from an emodin anthrone. It is a conjugate acid of an emodin(1-).	N/A
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 metabolite.	N/A
86583511	The molecule is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of dTDP-4-dehydro-2,6-dideoxy-alpha-D-glucose; major species at pH 7.3. It has a role as a bacterial metabolite. It derives from a dTDP-alpha-D-glucose(2-). It is a conjugate base of a dTDP-4-dehydro-2,6-dideoxy-alpha-D-glucose.	N/A
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-carboxyhexacosanoic acid. It is a conjugate acid of a 2-carboxyhexacosanoyl-CoA(5-).	N/A
21981466	The molecule is a 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxydodecanoic 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-hydroxydodecanoic acid.	N/A
10322911	The molecule is a pentacyclic triterpenoid with formula C30H40O6, originally isolated from Tripterygium hypoglaucum. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a hydroxy monocarboxylic acid, an enone, a cyclic terpene ketone, an enol and an aliphatic aldehyde. It derives from a hydride of a friedelane.	N/A
5320945	The molecule is a trimethoxyflavone that is quercetin in which the hydroxy groups at position 3, 7 and 3' are replaced by methoxy groups. It has been isolated from Combretum quadrangulare and Euodia elleryana. It has a role as a plant metabolite and an antiemetic. It is a dihydroxyflavone and a trimethoxyflavone. It derives from a quercetin.	N/A
23615442	The molecule is the conjugate base of 4-hydroxy-1-pyrroline-2-carboxylic acid; major species at pH 7.3. It is a conjugate base of a 4-hydroxy-1-pyrroline-2-carboxylic acid.	N/A
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 and a pentol.	N/A
25202957	The molecule is an organic cation obtained by protonation of the guanidino as well as the primary and secondary amino functions of N-amidinomethylguanidine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a N-amidinomethylguanidine.	N/A
794	The molecule is a 2-oxo monocarboxylic acid that is 2-oxobutanoic acid which is substituted at position 3 by an imidazol-4-yl group. It is an imidazolone and a 2-oxo monocarboxylic acid. It derives from a butyric acid.	N/A
6440522	The molecule is a monocarboxylic acid that is 2-chloro-4-fluorophenylacetic acid in which the phenyl group is substituted at position 5 by a trifluoromethyl group. It is a member of monofluorobenzenes, an organofluorine compound and a monocarboxylic acid. It derives from a 3-chloro-4-fluorophenylacetic acid.	N/A
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.	N/A
6857574	The molecule is a sulfur oxoanion. It is a conjugate base of a dithionic acid. It is a conjugate acid of a dithionate(2-).	N/A
25195446	The molecule is an organic perchlorate salt that has tetramethylrhodamine ethyl ester(1+) as the cation. It is used as a cell-permeant, cationic, red-orange fluorescent dye that is readily sequestered by active mitochondria. It has a role as a fluorochrome and a reagent. It is a xanthene dye and an organic perchlorate salt. It contains a tetramethylrhodamine ethyl ester(1+).	N/A
9960512	The molecule is a glycosyloxyflavone that is kaempferol having two beta-D-glucosyl residues attached at positions O-3 and O-7. It has a role as a plant metabolite. It is a dihydroxyflavone, a beta-D-glucoside, a monosaccharide derivative, a polyphenol and a kaempferol O-glucoside.	N/A
88730540	The molecule is an O-acyl-L-carnitine where the acyl group specified is acetyl. It facilitates movement of acetyl-CoA into the matrices of mammalian mitochondria during the oxidation of fatty acids. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an O-acetylcarnitine and a saturated fatty acyl-L-carnitine. It derives from a carnitine. It is an enantiomer of an O-acetyl-D-carnitine.	N/A
14636489	The molecule is a member of the class of phenols that is phenol substituted by a methoxy group at position 2, a methyl group at position 3 and a prenyl group at position 5. Isolated from the stems of Combretum griffithii, it exhibits anticancer activity. It has a role as a metabolite, an antimycobacterial drug, an antineoplastic agent and a plant metabolite.	N/A
57339207	The molecule is a quadruply-charged ammonium ion arising from protonation of the four free amino groups of N(6')-acetylkanamycin; major species at pH 7.3. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a N(6')-acetylkanamycin B.	N/A
24589	The molecule is a beryllium molecular entity consisting of beryllium (+2 oxidation state) and oxide in the ratio 1:1. In the solid state, BeO adopts the hexagonal wurtzite structure form while in the vapour phase, it is present as discrete diatomic covalent molecules. It has a role as a carcinogenic agent. It is a beryllium molecular entity and a metal oxide.	N/A
102502420	The molecule is an acyclic triterpene that is 3-methylidenetetracosa-1,6,10,14,18,22-hexaene carrying five methyl substituents at positions 7, 11, 15, 19 and 23 (the all-E geoisomer). It has a role as a bacterial metabolite. It is a polyene and a triterpene. It derives from a trans-beta-farnesene.	N/A
439462	The molecule is a N-glycosyl compound, a ribose monophosphate, an aminopyrimidine and a hydroxypyrimidine. It is a conjugate acid of a 2,5-diamino-4-hydroxy-6-(5-phosphonatoribosylamino)pyrimidine(3-).	N/A
11957475	The molecule is a hydrochloride salt that is obtained by reaction of 1-[2-(benzhydryloxy)ethyl]-4-(3-phenylpropyl)piperazine with two equivalents of hydrogen chloride. Potent and selective inhibitor of dopamine uptake (KD = 5.5 nM in rat striatal membranes). It has a role as a dopamine uptake inhibitor. It contains a 1-[2-(benzhydryloxy)ethyl]-4-(3-phenylpropyl)piperazinediium(2+).	N/A
154373	The molecule is a member of the class of cyclohexanols that is valiolone in which the stererocentres at positions 2 and 5 have been inverted. It has a role as a bacterial metabolite. It is a cyclohexanol and an alicyclic ketone.	N/A
32329	The molecule is an ethyl ester resulting from the formal condensation of the carboxy group of 1-methyl-3-phenylpropan-1-ol with ethanol. It is a member of benzenes, an enol and an ethyl ester.	N/A
5275227	The molecule is a tetrahydroxyflavanone having a structure of naringenin bearing an additional hydroxyl substituent at position 2' as well as a (2R)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl (lavandulyl) substituent at position 8'. It has a role as an antioxidant, an antimalarial, an antimicrobial agent and a plant metabolite. It is a tetrahydroxyflavanone, a member of 4'-hydroxyflavanones and a (2S)-flavan-4-one. It derives from a (S)-naringenin.	N/A
5461003	The molecule is an icosatetraenoate that is the conjugate base of (6E,8Z,11Z,14Z)-icosatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (6E,8Z,11Z,14Z)-icosatetraenoic acid.	N/A
6223	The molecule is a semisynthetic triazaacenaphthylene that is a synthetic analogue of epothilone B. It is a potent and selective inhibitor of the Raf kinase B-Raf(V600E). It has a role as a B-Raf inhibitor and an antineoplastic agent. It is an azabicycloalkane, a bridged compound, a cyclic ketone, a semisynthetic derivative and a triazaacenaphthylene.	N/A
21707971	The molecule is a 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxyhexacosanoic acid (2-hydroxycerotic acid), obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a very long-chain fatty acid anion and a 2-hydroxy fatty acid anion 26:0. It derives from a cerotate. It is a conjugate base of a 2-hydroxyhexacosanoic acid.	N/A
299	The molecule is a cyclodiene organochlorine insecticide that is 3a,4,7,7a-tetrahydro-1H-4,7-methanoindene substituted by chlorine atoms at positions 1, 4, 5, 6, 7, 8 and 8. Formerly used to kill termites, ants and other insects in agricultural and domestic situations. It has a role as a GABA-gated chloride channel antagonist, an agrochemical, an antibacterial agent, a persistent organic pollutant and an antifungal agent. It derives from a hydride of a 1H-indene.	N/A
44322045	The molecule is a fatty amide obtained from glycine and palmitoleic acid. It has a role as a human metabolite. It derives from a palmitoleic acid.	N/A
11431811	The molecule is an organic bromide salt having (1alpha,2beta,4beta,5alpha,7beta)-7-[(hydroxydi-2-thienylacetyl)oxy]-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.0(2,4)]nonane as the counterion. Used (in the form of the hydrate) 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 is an organic bromide salt and a quaternary ammonium salt.	N/A
16736470	The molecule is a steroid saponin that consists of oleandrigenin having a 2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl residue attached to the oxygen function at position 3. It is a cardenolide glycoside, a 14beta-hydroxy steroid, a steroid ester and a steroid saponin. It derives from an oleandrigenin.	N/A
10428459	The molecule is a dihydroxyflavone that is flavone substituted by hydroxy groups at positions 5 and 2' and methoxy groups at positions 7, 4' and 5'. It has been isolated from Mimosa diplotricha. It has a role as a plant metabolite. It is a trimethoxyflavone and a dihydroxyflavone. It derives from a flavone.	N/A
20843347	The molecule is an thia-alkylglucosinolate that has a 5-(methylsulfanyl)pentyl side chain attached to the sulfonated oxime group. It derives from a pentylglucosinolate. It is a conjugate base of a glucoberteroin.	N/A
46878548	The molecule is a glyco-amino acid consisting of a D-fructosyl residue attached to the epsilon-amino group of L-lysine. It has a role as an Escherichia coli metabolite. It is a fructosamine and a glyco-amino acid. It is a conjugate base of a fructosyllysine(1+). It is a conjugate acid of a fructosyllysinate.	N/A
20593234	The molecule is a carbamate ester that is the isopropyl ester of benthiavalicarb. It is used as an agricultural fungicide. It has a role as an antifungal agrochemical. It is an organofluorine compound, a member of benzothiazoles, a carbamate ester, a valine derivative, a valinamide fungicide, a benzothiazole fungicide, a carbamate fungicide and a secondary carboxamide. It derives from a benthiavalicarb.	N/A
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 (S,S)-glycero-1-phospho-1'-glycerol It derives from an oleic acid. It is a conjugate acid of a (S,S)-2-oleoylglycero-1-phospho-1'-glycerol(1-). It is an enantiomer of a (R,R)-2-oleoylglycero-1-phospho-1'-glycerol.	N/A
136041715	The molecule is a primary aliphatic ammonium ion which is obtained from streptothricin D by protonation of the guanidino and amino groups. It is a guanidinium ion and a primary aliphatic ammonium ion. It is a conjugate acid of a streptothricin D.	N/A
9548707	The molecule is a diterpene that consists of a cyclohexene ring substituted by methyl groups at positions 1, 1 and 5 (the 1R,5R-stereoisomer). It is a diterpene and a terpenoid fundamental parent.	N/A
27982	The molecule is a phosphonic acid consisting of ethanol with the phospho group at the 2-position. It derives from a phosphonic acid. It is a conjugate acid of a 2-chlorophosphonic acid(1-).	N/A
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.	N/A
72193815	The molecule is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,11Z)-octadecadienoyl-CoA; major species at pH 7.3. It is a 2,3-trans-enoyl CoA(4-) and an octadecadienoyl-CoA(4-). It is a conjugate base of a (2E,11Z)-octadecadienoyl-CoA.	N/A
5280886	The molecule is a prostaglandins Falpha that is prosta-5,13-dien-1-oic acid substituted by hydroxy groups at positions 9, 11 and 15. It is the 9beta-hydroxy epimer of prostaglandin F2alpha. It has a role as a human metabolite. It is a conjugate acid of a prostaglandin F2beta(1-).	N/A
138911104	The molecule is a tripeptide composed of L-leucine, L-aspartic acid and L-serine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-leucine, a L-aspartic acid and a L-serine.	N/A
90657477	The molecule is a dehydrovomifoliol that has S-configuration at the chiral centre. It has a role as a plant metabolite. It is an enantiomer of a (6R)-dehydrovomifoliol.	N/A
11597571	The molecule is a member of the class of pyrazoles that is 1H-pyrazole which is substituted at positions 1, 3, 4, and 5 by 2,6-dichloro-4-(piperidin-1-yl)phenoxy, pyrimidin-4-yl, and amino groups, respectively. It is a member of pyrazoles, a member of piperidines, a member of pyrimidines, a N-arylpiperidine, a member of monofluorobenzenes, a cyclic ketal, a dichlorobenzene and a N-alkylpiperidine.	N/A
73412	The molecule is a pentacyclic triterpenoid that is ursane substituted by a carboxy group at position 28 and hydroxy groups at positions 2, 3 and 23 (the 2alpha,3beta stereoisomer). It is isolated from Symplocos lancifolia and Vateria indica and exhibits anti-angiogenic activity. It has a role as an angiogenesis modulating agent and a metabolite. It is a monocarboxylic acid, a triol and a pentacyclic triterpenoid. It derives from a hydride of an ursane.	N/A
6439463	The molecule is a cyanine dye and an organic iodide salt. It has a role as a fluorochrome. It contains a ToTo-1(4+).	N/A
39186	The molecule is a 5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate in which both stereocentres have R configuration. It is a cGMP-activated K+ channel blocker. It has a role as a potassium channel blocker. It is a conjugate base of an ent-diltiazem(1+). It is an enantiomer of a diltiazem.	N/A
52921892	The molecule is a 15-HEPE that consists of (5Z,8Z,11Z,13E,17Z)-icosapentaenoic acid in which the 15-hydroxy group has R-configuration. It has a role as a human xenobiotic metabolite. It is a conjugate acid of a 15(R)-HEPE(1-). It is an enantiomer of a 15(S)-HEPE.	N/A
70678946	The molecule is a tetrasaccharide comprising residues of galactose, N-acetylglucosamine, galactose and N-acetylglucosamine units in a linear sequence, joined sequentially via beta(1->3), beta(1->3), and beta(1->4) linkages. beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-GlcNAc with beta-configuration at the anomeric centre of the reducing-end N-acetylglucosamine residue. It has a role as an epitope.	N/A
134160289	The molecule is a glycophytoceramide having a 6-deoxy-6-benzamido-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. It derives from a phytosphingosine.	N/A
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-galactopyranoside It derives from a D-mannitol.	N/A
5460064	The molecule is a monocarboxylic acid anion obtained by deprotonation of the carboxy and one of the phosphonate OH groups of 3-phosphonopyruvic acid. It derives from a pyruvate and a phosphonate(1-). It is a conjugate base of a 3-phosphonopyruvic acid. It is a conjugate acid of a 3-phosphonatopyruvate(3-).	N/A
24892804	The molecule is a tricarboxylic acid that is pimelic acid carrying an additional carboxy substituent at position 3 as well as a hydroxy substituent at position 2 (the 2R,3S-diastereomer). It is a tricarboxylic acid and a secondary alcohol. It is a conjugate acid of a (-)-threo-isodihomocitrate(3-).	N/A
83133	The molecule is an aryl phosphate resulting from the formal condensation of phosphoric acid with 1 mol eq. of 1-naphthol. It is a substrate for phosphatase.	N/A
68934	The molecule is a 2'-deoxycytidine phosphate and a pyrimidine 2'-deoxyribonucleoside 3'-monophosphate. It is a conjugate acid of a 2'-deoxycytidine 3'-monophosphate(2-).	N/A
9924495	The molecule is a member of the class of imidazoles carrying an alpha-(biphenyl-4-yl)benzyl substituent at position 1. It is a member of imidazoles and a member of biphenyls.	N/A
6919029	The molecule is an ammonium ion resulting from the protonation of the amino group of (S,S)-mecodamine. The major species at pH 7.3. It is a conjugate acid of a (S,S)-mecodamine. It is an enantiomer of a (R,R)-mecodamine(1+).	N/A
56927826	The molecule is tetraanion of NADPH arising from deprotonation of the diphosphate and phosphate OH groups; major species at pH 7.3. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, a hydrogen donor and a cofactor. It is a conjugate base of a NADPH.	N/A
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.	N/A
86289382	The molecule is an organophosphate oxoanion that is the dianionic form of O-phospho-L-aspartic acid having anionic carboxy and phosphate 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-aspartic acid.	N/A
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.	N/A
442668	The molecule is a member of the class of 7-hydroxyisoflavones that is 7-hydroxyisoflavone and in which the phenyl group at position 3 is replaced by a methoxy group. It has a role as an antiprotozoal drug and a plant metabolite. It is a member of 7-hydroxyisoflavones and a member of 4'-methoxyisoflavones. It derives from an isoflavone. It is a conjugate acid of a pseudobaptigenin(1-).	N/A
15950376	The molecule is an organic heterotricyclic compound consisting of a pyran ring fused to a pteridine ring system. It is an organic heterotricyclic compound, an organofluorine compound and a member of hydroxyindoles.	N/A
16070027	The molecule is a member of the class of borons that is boronic acid in which the hydrogen at position 1 is replaced by a hydroxy group. It has a role as an inorganic acid and a mouse metabolite. It is a member of boronic acids and a one-carbon compound. It derives from a boronic acid. It is a conjugate acid of a bromohydrobromate.	N/A
21584050	The molecule is the anion obtained from global deprotonation of the phosphate OH groups of myo-inositol 1,3,4,5,6-pentakisphosphate; 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 myo-inositol 1,3,4,5,6-pentakisphosphate.	N/A
82229	The molecule is a fenchone that has 1S,4R stereochemistry. A colourless, oily liquid found in fennel oil, it is used in perfumery and as flavour in foods. It is an enantiomer of a (1R,4S)-fenchone.	N/A
100929735	The molecule is a meroterpenoid that is 4,4,7,8a-tetramethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalene substituted by a (3-carboxypropan-2-yl)methoxy group at position 8. It has been isolated from the marine sponge Acanthodendrilla. It has a role as a metabolite, an animal metabolite and a marine metabolite. It is a meroterpenoid, a carbobicyclic compound, a monocarboxylic acid and an aromatic ether.	N/A
91825621	The molecule is an organic cation obtained by deprotonation of the carboxy group and protonation of the two amino functions of epivancomycin; major species at pH 7.3.	N/A
24778937	The molecule is a phosphatidylcholine 36:3 in which the acyl group specified at positions 1 and 2 are (9Z)-octadecenoyl and (6Z,9Z)-octadecadienoyl respectively. It has a role as a mouse metabolite. It derives from an oleic acid and a petroselinic acid.	N/A
56932132	The molecule is a member of the class of benzotriazoles that is 1H-benzotriazole which is substituted by a 2-[4-(2-acetamidoethyl)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 and an anticoronaviral agent. It is a member of benzotriazoles, a member of acetamides, a secondary carboxamide, a tertiary carboxamide and a dicarboxylic acid diamide.	N/A
9543207	The molecule is a 4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoic acid in which the acyclic double bond has Z-geometry. It is a conjugate acid of a cis-4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoate.	N/A
2537	The molecule is a cyclic monoterpene ketone that is camphor bearing a methyl substituent at position 6. It is a bornane monoterpenoid and a cyclic monoterpene ketone. It derives from a camphor.	N/A
134820072	The molecule is a monocarboxylic acid anion that is the conjugate base of N(2)-[(E)-4-carboxybut-2-enoyl]-L-glutamine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a monocarboxylic acid anion and a N-acyl-L-alpha-amino acid anion. It is a conjugate base of a N(2)-[(E)-4-carboxybut-2-enoyl]-L-glutamine.	N/A
445896	The molecule is a chloroamino acid that is L-tyrosine carrying chloro- substituents at positions C-3 and C-5 of the benzyl group. It is a dihalogenated L-tyrosine, a dichlorobenzene, a non-proteinogenic L-alpha-amino acid and a chloroamino acid.	N/A
440217	The molecule is a dipeptide obtained by formal condensation of the carboxy group of N-[(R)-pantothenoyl]-L-cysteine with the amino group of L-valine. It is a dipeptide and a N-acyl-L-alpha-amino acid.	N/A
90659865	The molecule is a member of the class of cinnamamides obtained by formal condensation of the two primary amino groups of agmatine with the carboxy groups from two molecules of trans-coumaric acid. It has a role as a metabolite. It is a member of guaiacols, a member of phenols, a member of cinnamamides and a secondary carboxamide. It derives from an agmatine and a trans-4-coumaric acid.	N/A
69413	The molecule is a nitrile that is the N-cyanomethyl derivative of glycine. It is a glycine derivative and an aliphatic nitrile. It is a conjugate base of a N-(cyanomethyl)glycinium.	N/A
51041530	The molecule is an azaphilone that is 5,6,7,8-tetrahydro-1H-isochromene substituted by a hydroxy group at position 6, a methyl group at position 7, an oxo group at position 8, a propyl group at position 3 and a (4-hydroxy-2-methoxy-6-methylbenzoyl)oxy group at position 7. It has been isolated from Penicillium commune. It has a role as a Penicillium metabolite. It is an azaphilone, a member of isochromenes, a benzoate ester, a member of phenols and an aromatic ether.	N/A
3339	The molecule is the ethyl 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 ethyl ester. It derives from a clofibric acid.	N/A
25203706	The molecule is a phenolate anion that is the conjugate base of emodin, obtained by deprotonation of the phenolic hydroxy group at position 2; major species at pH 7.3 (according to Marvin v 6.2.0.). It has a role as an antineoplastic agent, a laxative, a tyrosine kinase inhibitor and a plant metabolite. It is a conjugate base of an emodin.	N/A
3036388	The molecule is a butenolide that is dihydroxybut-2-en-4-olide carrying a single hydroxy substituent at position 5. It has a role as a metabolite. It is a butenolide and a member of resorcinols.	N/A
181671	The molecule is an aryl sulfate that is paracetamol in which the hydroxy group has been replaced by a sulfooxy group. It has a role as a drug metabolite. It is an aryl sulfate and a member of acetamides. It derives from a paracetamol.	N/A
135398667	The molecule is a deoxyinosine phosphate compound having a triphosphate group at the 5'-position. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a purine 2'-deoxyribonucleoside 5'-diphosphate and a deoxyinosine phosphate. It is a conjugate acid of a dITP(4-).	N/A
5280534	The molecule is a fatty acid consisting of (4Z,7Z,10Z,13Z,16Z)-docosapentaenoic acid carrying a hydroxy substituent at the 6R-position. It has a role as a human xenobiotic metabolite. It is a fatty acid, a long-chain fatty acid, a branched-chain fatty acid and a hydroxy polyunsaturated fatty acid. It derives from a (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acid. It is a conjugate acid of a (4Z,7Z,10Z,13Z,16Z)-6-hydroxydocosapentaenoate.	N/A
86289841	The molecule is an (omega-1)-hydroxy fatty acid that is (19R)-19-hydroxyicosanoic 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-hydroxyicosanoic acid.	N/A
25246222	The molecule is zwitterionic form of S-inosyl-L-homocysteine 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 S-inosyl-L-homocysteine.	N/A
53262379	The molecule is an amino tetrasaccharide in which a galactose residue is linked beta(1->3) to the residue at the reducing end of a linear chain of one galactose residue, one N-acetylglucosamine residue and one N-acetylgalactosamine residue, sequentially linked beta(1->4) and beta(1->6). It has a role as an epitope. It is a galactosamine oligosaccharide, an amino tetrasaccharide, a glucosamine oligosaccharide and a beta-D-Galp-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-D-GalpNAc.	N/A
90657728	The molecule is tetraanion of phenylacetyl-CoA arising from deprotonation of phosphate and diphosphate functions. It has a role as a human metabolite. It is a conjugate base of a phenylacetyl-CoA.	N/A
91855269	The molecule is a branched trisaccharide consisting of beta-D-galactose having an alpha-L-fucosyl residue at the 2-position and an alpha-D-galactosyl residue at the 3-position. It has a role as an epitope.	N/A
441921	The molecule is a pentacyclic triterpenoid that is urs-12-en-28-oic acid substituted by hydroxy groups at positions 3, 6 and 24 (the 3alpha,6alpha stereoisomer). Isolated from Salvia santolinifolia, it exhibits inhibitory activity against cholinesterase. It has a role as a metabolite and an EC 3.1.1.8 (cholinesterase) inhibitor. It is a hydroxy monocarboxylic acid, a pentacyclic triterpenoid and a triol. It derives from a hydride of an ursane.	N/A
24779048	The molecule is a phosphatidylcholine 42:4 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.	N/A
10569	The molecule is an aldehyde hydrate resulting from the addition of water to the aldehyde group of abietal. It derives from a hydride of an abieta-7,13-diene.	N/A
5281034	The molecule is a naphthochromene that is hexadecahydro-2H-naphtho[2,1-f]chromen-2-one which is substituted at position 3 by a hydroxymethylene group, at position 8 by a hydroxy group, and at positions 10a and 12a by methyl groups. It is a delta-lactone, a secondary alcohol, a naphthochromene and an oxo seco-steroid.	N/A
122198284	The molecule is a zwtterion obtained by transfer of a proton from the 2-hydroxy to the primary amino group of 4-amino-4-de(dimethylamino)anhydrotetracycline. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a tautomer of a 4-amino-4-de(dimethylamino)anhydrotetracycline.	N/A
15606394	The molecule is a maleate salt obtained by combining rosuvastatin with one molar equivalent of maleic acid. It has a role as an antineoplastic agent and a B-Raf inhibitor. It contains a rosuvastatin(1+).	N/A
94388	The molecule is a member of the class of phenothiazines that is 10H-phenothiazine having a bromo substituent at the 2-position and a methyl substituent at the 4-position. It has a role as an antiemetic, a dopaminergic antagonist, an alpha-adrenergic antagonist, a cholinergic antagonist, a first generation antipsychotic, an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor and a dopamine receptor D2 antagonist. It is an organobromine compound, a member of phenothiazines and a C-nitro compound. It derives from a hydride of a 10H-phenothiazine.	N/A
70698249	The molecule is a sphingolipid that is a synthesized C-glycosyl analogue of myelin-derived galactosylceramide (Mye-GalCer). It is a C-glycosyl compound and a sphingolipid.	N/A
126843450	The molecule is a beta-D-glucoside that is the 5-aminopentyl glycoside of a tetrasaccharide consisting of beta-D-glucosyl, beta-D-galactosyl, beta-D-glucuronosyl and beta-D-glucosyl residues linked sequentially (1->4). It is a beta-D-glucoside and a tetrasaccharide derivative.	N/A
568	The molecule is a benzochromenone that is 6H-dibenzo[b,d]pyran substituted by an oxo group at position 6. It has a role as a plant metabolite.	N/A
104972	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. It is a tertiary amino compound, an aromatic ether, a polyether and a nitrile.	N/A
213039	The molecule is an N,N-disubstituted toluene-p-sulfonamaide, with a structure close to that of darunavir. It is found to inhibit dimerization of HIV-1 protease subunits. It has a role as a HIV protease inhibitor. It is a cyclopentafuran, a carbamate ester and a sulfonamide.	N/A
86289599	The molecule is a bile acid anion that is the conjugate base of 7-oxolithocholic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 7-oxolithocholic acid.	N/A
91666328	The molecule is a lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It has a role as a vasodilator agent. It is a lathyrane diterpenoid and a benzoate ester.	N/A
91826550	The molecule is a UDP-L-rhamnose(2-) in which the rhamnose portion has beta-configuration at its anomeric centre; the major form of UDP-beta-L-rhamnose at pH 7.3.	N/A
20984	The molecule is an alpha,omega-dicarboxylic acid that is glutaric acid substituted at position 3 by a methyl group. It has a role as a metabolite. It derives from a glutaric acid.	N/A
12309449	The molecule is a sesquiterpene that is cyclohexa-1,3-diene which is substituted by a methyl group at position 1 and by methyl groups at positions 3, 4 and 4 (the 1R,4R stereoisomer). It has a role as a plant metabolite. It is a sesquiterpene, a monocyclic hydrocarbon and an olefinic compound.	N/A
184900	The molecule is a 4-oxo monocarboxylic acid that is cyclohexanone in which one of the hydrogens at position 4 is substituted by a carboxylic acid group. It derives from a cyclohexanone and a cyclohexanecarboxylic acid. It is a conjugate acid of a 4-oxocyclohexanecarboxylate.	N/A
86289655	The molecule is an (omega-1)-hydroxy fatty acid that is (2E)-oct-2-enoic acid in which the hydrogen at the 7-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.	N/A
5372065	The molecule is an alkaloid enamide that is (2E)-N-(2-methylpropyl)nona-2,4-dienamide substituted at position 9 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, an apoptosis inducer and a plant metabolite. It is an alkaloid, an enamide, a member of benzodioxoles and a secondary carboxamide. It derives from a 2-methylpropanamine.	N/A
25244523	The molecule is a dihydroxybenzoic acid where the hydroxy groups are at the 4- and 5-positions together with a heptaprenyl group at the 3-position. It is a conjugate acid of a 3,4-dihydroxy-5-all-trans-heptaprenylbenzoate.	N/A
52924172	The molecule is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as tetradecanoyl 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 36:0. It derives from a tetradecanoic acid and a docosanoic acid.	N/A
23844017	The molecule is a dicarboxylic acid monoester obtained by the formal condensation of one of the carboxy groups of terephthalic acid with one of the hydroxy groups of ethylene glycol. It derives from a terephthalic acid and an ethylene glycol. It is a conjugate acid of a 4-[(2-carboxyphenoxy)carbonyl]benzoate.	N/A
5288725	The molecule is an N-methyl-L-amino acid that is L-alanine in which one of the hydrogens attached to the nitrogen is replaced by a methyl group. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a L-alanine derivative and a N-methyl-L-alpha-amino acid. It is a conjugate acid of a N-methyl-L-alaninate.	N/A
9548906	The molecule is a lignan that is tetrahydro-1H,3H-furo[3,4-c]furan substituted by methyl groups at positions 3 and 4 (relatively trans configuration), a 3,4-dimethoxyphenyl moiety at position 5 (relatively trans to the methyl group at position 4) and a 4-hydroxy-3-methoxyphenyl group at position 2 (relatively cis to the methyl group at position 3). Isolated from the aerial parts of Piper futokadsura, it exhibits inhibitory activity against 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 lignan, a member of methoxybenzenes, a member of oxolanes and a member of phenols.	N/A
53359574	The molecule is a cyclic ketone that is 2H-benzocycloheptene bearing an oxo group at position 5 and a hydroxy group at position 7 (the 2R,3S stereoisomer). It is a fungal metabolite isolated from Pseudobotrytis and Aspergillus niger. It has a role as an antifungal agent and a fungal metabolite. It is a member of phenols, an aromatic ether, a cyclic ketone and a tertiary alpha-hydroxy ketone.	N/A
70678771	The molecule is a benzoate ester obtained by the formal condensation of the hydroxy group of 5-(8-hydroxyundecyl)benzene-1,3-diol with 4,6-dihydroxy benzoic acid which is also substituted by a 8-hydroxyundecyl group at position 2. 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 member of resorcinols, a benzoate ester and a secondary alcohol.	N/A
442615	The molecule is a C-glycosyl compound that is isovitexin in which the hydrogen at position 8 is replaced by a beta-D-glucosyl residue. It has a role as a metabolite. It is a trihydroxyflavone and a C-glycosyl compound. It derives from an isovitexin.	N/A
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.	N/A
12398	The molecule is a straight-chain alkane with 19 carbon atoms. It has been found as a component of essential oils isolated from Artemisia armeniaca. It has a role as a plant metabolite and a volatile oil component.	N/A
5281605	The molecule is flavone substituted with hydroxy groups at C-4', -5, -6 and -7. It has a role as a metabolite. It derives from an apigenin. It is a conjugate acid of a scutellarein(1-).	N/A
45266637	The molecule is an amino acid zwitterion resulting from a transfer of a proton from the carboxy to the amino group of 4-hydroxy-L-proline; major species at pH 7.3. It is a tautomer of a 4-hydroxy-L-proline.	N/A
56649424	The molecule is a diterpenoid that is aconitane bearing an N-ethyl as well as several hydroxy and phenyl substituents. It derives from a hydride of an aconitane.	N/A
90659091	The molecule is a phosphoethanolamine consisting of ethanolamine having a cytidine 5'-diphosphate moiety attached to the oxygen. It has a role as a mouse metabolite. It is a member of nucleotide-(amino alcohol)s and a phosphoethanolamine. It is a conjugate acid of a CDP-ethanolamine(1-).	N/A
10288191	The molecule is a member of the class of benzimidazoles that is 1-methyl-1H-benzimidazole which is substituted at positions 4, 5, and 6 by fluorine, (4-bromo-2-chlorophenyl)amino, and N-(2-hydroxyethoxy)aminocarbonyl groups, respectively. It is a MEK1 and MEK2 inhibitor. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor, an antineoplastic agent and an anticoronaviral agent. 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.	N/A
72193701	The molecule is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (4Z,7Z,10Z,13Z,16Z)-docosapentaenoyl-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 (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl-CoA.	N/A
132274112	The molecule is a phytocassane that is (+)-phytocassane A in which the hydroxy group at position 2 has been oxidised to the corresponding ketone, while the keto group at position 3 has been reduced to give the corresponding 3alpha hydroxy group. It is a phytocassane, a diketone and a secondary alpha-hydroxy ketone.	N/A
91810392	The molecule is a member of the class of benzamides obtained by formal condensation of the carboxy group of 2'-methyl-4'-(5-fluoropyridyl)biphenyl-4-carboxylic acid and the anilino group of 4-fluoropyridazine. It is a potent inhibitor of MAPK and is used for treatment of rheumatoid arthritis. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor and an antirheumatic drug. It is a member of biphenyls, a member of pyridines, a member of benzamides, an organofluorine compound and a ring assembly.	N/A
70680290	The molecule is a 3-oxo-fatty 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.	N/A
369401	The molecule is a member of the class of anthraquinone that is 9,10-anthraquinone in which the hydrogen at position 2 is substituted by a phenyl group. It has a role as an antimalarial. It is a member of anthracenes and an aromatic amine.	N/A
11450633	The molecule is a benzoate salt obtained by combining equimolar amounts of alogliptin and benzoic acid. Used for treatment of type 2 diabetes. It has a role as an EC 3.4.14.5 (dipeptidyl-peptidase IV) inhibitor and a hypoglycemic agent. It contains an alogliptin(1+).	N/A
15233562	The molecule is an extended flavonoid that is 4H,8H-pyrano[2,3-f]chromen-4-one substituted by a 3,4-dihydroxyphenyl group at position 2, hydroxy group at position 5 and geminal methyl groups at position 8. It is isolated from the roots of Artocarpus chama and exhibits cytotoxicity against a panel of human tumour cell lines like breast adenocarcinoma, ovarian carcinoma, ileocecal carcinoma and melanoma. It has a role as a metabolite and an antineoplastic agent. It is a trihydroxyflavone, an extended flavonoid and a pyranochromane.	N/A
126456461	The molecule is an organic anion that is the conjugate base of 8-amino-8-demethylriboflavin, 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-amino-8-demethylriboflavin.	N/A
86289206	The molecule is a 2,3-trans-enoyl CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (E)-isoheptadec-2-enoyl-CoA. It is a conjugate base of an (E)-isoheptadec-2-enoyl-CoA.	N/A
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.	N/A
135476775	The molecule is a non-proteinogenic L-alpha-amino acid that is L-tryptophan in which the hydrogen at position 5 of the indole ring has been replaced by a prenyl group. It is a L-tryptophan derivative and a non-proteinogenic L-alpha-amino acid. It is a tautomer of a 5-[(5-methyl-D-ribityl)amino]-L-tryptophan zwitterion.	N/A
5461090	The molecule is a dicarboxylic acid dianion that is obtained from dimethylmaleic acid by removal of a proton from each of the carboxylic acid groups. It derives from a maleate(2-). It is a conjugate base of a dimethylmaleic acid.	N/A
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 palmitoyl group. It has a role as a nonionic surfactant.	N/A
25229565	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+).	N/A
5460337	The molecule is a 2-oxo monocarboxylic acid anion that is the conjugate base of 2-oxo-3-(indol-3-yl)propanoic acid, obtained by deprotonation of the carboxy group. It has a role as a human metabolite. It is a conjugate base of a 2-oxo-3-(indol-3-yl)propanoic acid and a 2-oxo-3-(indol-3-yl)propanoate.	N/A
129320485	The molecule is a carbobicyclic compound and sesquiterpene that is 1,2,3,3a,4,5,6,7-octahydroazulene which is substituted by methyl groups at positions 3 and 8 and by a (prop-1-en-2-yl group at position 5 (the 3S,3aS,5R enantiomer). It has a role as a platelet aggregation inhibitor and a plant metabolite. It is a sesquiterpene and a carbobicyclic compound.	N/A
11652906	The molecule is an iridoid monoterpenoid that is 1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran substituted by methyl groups at positions 4 and 7 and a hydroxy group at position 1 (the 1R,4aS,7S,7aR-stereoisomer). It has a role as a plant metabolite. It is a lactol and an iridoid monoterpenoid.	N/A
86289557	The molecule is an anionic phospholipid obtained by deprotonation of the free carboxy group of 1-hexadecyl-2-glutaryl-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-glutaryl-sn-glycero-3-phosphocholine.	N/A
135533054	The molecule is a quinazoline alkaloid that is (E)-quinazolin-4(3H)-one substituted by a hydroxy group at position 2. It has a role as a metabolite. It is a quinazoline alkaloid and a member of phenols. It derives from an (E)-quinazolin-4(3H)-one.	N/A
90546	The molecule is an N-acyl-L-amino acid that is the S-glycyl derivative of L-cysteine. It is a glycine derivative, a L-cysteine derivative and a thioester.	N/A
9543223	The molecule is dicarboxylate anion of 2-aminomuconic acid; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a 2-aminomuconic acid and a 2-ammoniomuconate(1-).	N/A
9548603	The molecule is a hydroxy monocarboxylic acid anion that is the conjugate base of 3-(1H-indol-3-yl)lactic acid. It derives from a lactate. It is a conjugate base of a 3-(1H-indol-3-yl)lactic acid.	N/A
56927752	The molecule is a cysteine derivative obtained by formal condensation between N-butyl-L-cysteinamide and 2-thienylacetic acid. It is a member of thiophenes, a monocarboxylic acid amide and a L-cysteine derivative.	N/A
136666738	The molecule is an organosulfonate oxoanion obtained by deprotonation of the sulfo groups of 7-hydroxy-8-[4-(phenyldiazenyl)phenyl]diazenylnaphthalene-1,3-disulfonic acid. It is a conjugate base of a 7-hydroxy-8-[4-(phenyldiazenyl)phenyl]diazenylnaphthalene-1,3-disulfonic acid.	N/A
73674	The molecule is a N-sulfonylurea in which the sulfonyl group is attached to a 2-(methoxycarbonyl)phenyl group while a (4-methoxy-6-methyl-1,3,5-triazin-2-yl group replaces one of the amino hydrogens of the remaining urea group. It has a role as a herbicide, an environmental contaminant and a xenobiotic. It is a member of 1,3,5-triazines, a benzoate ester and a N-sulfonylurea.	N/A
135498233	The molecule is a urate(1-). It is a conjugate base of a 7H-purine-2,6,8-triol. It is a conjugate acid of a 2,6,8-trioxo-3,6,8,9-tetrahydro-2H-purine-1,7-diide. It is a tautomer of a 6,8-dioxo-6,7,8,9-tetrahydro-1H-purin-2-olate, a 2,8-dihydroxy-1H-purin-6-olate and a 2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-olate.	N/A
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.	N/A
446987	The molecule is a member of the class of phosphonic acids that is propylphosphonic acid substituted by a hydroxy group at position 1 (the 1R,2S-stereoisomer). It is a member of phosphonic acids, a secondary alcohol and a glycol. It is a conjugate acid of a (1R,2S)-1,2-dihydroxypropylphosphonate(1-).	N/A
2735122	The molecule is a potassium salt comprising equal numbers of potassium and acetate ions It has a role as a food acidity regulator. It contains an acetate.	N/A
49800068	The molecule is a seco-cholestane that is 26,27-cyclo-9,10-secocholesta-5,7,10,22-tetraene carrying additional hydroxy substituents at positions 1, 3 and 24. It is used (as its hydrate) in combination with betamethasone dipropionate, a corticosteroid, for the topical treatment of plaque psoriasis in adult patients. It has a role as a drug allergen and an antipsoriatic. It is a member of cyclopropanes, a secondary alcohol, a triol, a hydroxy seco-steroid and a seco-cholestane.	N/A
5459988	The molecule is an optically active form of idonate having L-configuration; major species at pH 7.3. It has a role as an Escherichia coli metabolite. It is a conjugate base of a L-idonic acid.	N/A
46843906	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. Potent and selective 5-HT1B/1D receptor antagonist (pKi values are 8.5 for both guinea pig 5-HT1D and rat 5-HT1B receptors). Displays > 100-fold selectivity over 5HT1A, 5-HT2A, 5-HT2C receptors and other receptor types. Centrally active following oral administration. It is a N-alkylpiperazine, a N-arylpiperazine, a 1,2,4-oxadiazole and a member of benzamides. It is a conjugate base of a GR 127935(1+).	N/A
129626824	The molecule is conjugate base of 3alpha,7alpha-dihydroxy-12-oxo-5beta-cholanic acid; major species at pH 7.3. It is a conjugate base of a 3alpha,7alpha-dihydroxy-12-oxo-5beta-cholanic acid.	N/A
5276374	The molecule is an oxo monocarboxylic acid that is cyclohexanone in which the pro-R hydrogens at positions 2, 3, and 4 are substituted by hydroxy, methyl, and oxo groups, respectively, and in which the 3-pro-S hydrogen is substituted by an ethyl group. It is produced by the fungus Paecilomyces variotii. It has a role as a fungal metabolite. It is a cyclic ketone, a monocarboxylic acid, a primary alcohol, a secondary alcohol and a tertiary alpha-hydroxy ketone. It derives from a cyclohexanone.	N/A
26133	The molecule is a steroid ester that is the O-butanoyl derivative of 11alpha-hydroxyprogesterone. 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 an 11alpha-hydroxyprogesterone and a butyric acid.	N/A
644077	The molecule is a synthetic analogue of vasopressin in which 3-mercaptopropionic acid replaces the cysteine residue at position 1 and D-arginine replaces the residue at position 8. An antidiuretic, it increases urine concentration and decreases urine production, and is used (usually as the trihydrate of the acetic acid salt) to prevent and control excessive thirst, urination, and dehydration caused by injury, surgery, and certain medical conditions. It is also used in the diagnosis and treatment of cranial diabetes insipidus and in tests of renal function. It has a role as a vasopressin receptor agonist, a renal agent and a diagnostic agent.	N/A
5311181	The molecule is a prostaglandin I that consists of prostaglandin I1 carrying an additional hydroxy substituent at position 19. It has a role as a human xenobiotic metabolite. It is a prostaglandins I, a secondary allylic alcohol, a triol and a hydroxy monocarboxylic acid. It derives from a prostaglandin I2. It is a conjugate acid of a 19-hydroxyprostaglandin I2(1-).	N/A
85570	The molecule is the arenesulfonate that is the anion formed from toluene-4-sulfonic acid by loss of a proton from the sulfo group; major microspecies at pH 7.3. It is a conjugate base of a toluene-4-sulfonic acid.	N/A
439772	The molecule is a 3-chloroalanine that has S configutation at the chiral centre. It has a role as an EC 2.3.1.50 (serine C-palmitoyltransferase) inhibitor. It is a D-alanine derivative and a 3-chloroalanine. It is an enantiomer of a 3-chloro-L-alanine. It is a tautomer of a 3-chloro-D-alanine zwitterion.	N/A
49852288	The molecule is the hydrochloride salt of carteolol. A long acting beta-adrenoceptor agonist used in the treatment of asthma, it is a prodrug for carteolol. It has a role as an anti-asthmatic drug, a bronchodilator agent, a prodrug, a beta-adrenergic agonist, a sympathomimetic agent and an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is a hydrochloride, a carbamate ester and a member of ethanolamines. It contains a carteololol.	N/A
10357552	The molecule is a polyprenol phosphate that is geraniol in which the hydroxyl hydrogen is replaced by a phospho group. It has a role as a human metabolite. It derives from a geraniol. It is a conjugate acid of a geranyl phosphate(2-).	N/A
8093	The molecule is an enone that is octane in which the two methylene hydrogens at position 2 have been replaced by an oxo group. It has a role as an EC 2.5.1.18 (glutathione transferase) inhibitor and a fumigant.	N/A
78145917	The molecule is an organosulfate oxoanion that is the conjugate base of p-cresol sulfate, obtained by deprotonation of the sulfate group; major species at pH 7.3. It has a role as a human metabolite, a uremic toxin and a gut flora metabolite. It is a conjugate base of a p-cresol sulfate.	N/A
5459949	The molecule is the 5-phospho derivative of 2-dehydro-D-gluconic acid. It has a role as an Escherichia coli metabolite. It derives from a 2-dehydro-D-gluconic acid. It is a conjugate acid of a 2-dehydro-3-deoxy-6-phosphonato-D-gluconate(3-).	N/A
2302673	The molecule is an N-1-[(naphthalen-2-yl)amino]-1-oxo-3-phenylpropan-2-ylbenzamide that is the amide obtained by formal condensation of the carboxy group of N-benzoyl-D-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-ylbenzamide and a D-phenylalanine derivative. It is an enantiomer of a N-benzoyl-L-phenylalanine 2-naphthylamide.	N/A
46742353	The molecule is a member of the class of aminopyrimidines that is pyrimidine-2,4-diamine substituted at positions N-2 and N-4 by phenyl and pyridin-2-yl groups respectively. It has a role as an insulin-like growth factor receptor 1 antagonist. It is a member of pyrimidines, a nitrile and an aminopyrimidine.	N/A
849	The molecule is an azetidinecarboxylic acid that is azetidine substituted by a carboxy group at position 2. It is a plant non-protein amino acid. It has a role as a plant metabolite and a teratogenic agent. It is an azetidinecarboxylic acid and an amino acid.	N/A
56669874	The molecule is a methoxyaurone that is aureusidin in which the hydroxy groups at positions 4, 6, 3' and 4' have been replaced by methoxy groups respectively. It has been isolated from the roots of Cyperus teneriffae. It has a role as a plant metabolite. It derives from an aureusidin.	N/A
10481513	The molecule is a polyene antibiotic that is 2-amino-4,5-dihydroxycyclohex-2-en-1-one in which the hydrogen at position 4 is replaced by a by an all-E-6-carboxyhexa-1,3,5-trien-1-yl group; in which the amino group has been acylated by a (2E)-2,4-dimethyloct-2-enoyl group; and in which the carboxy group of the resulting carboxylic acid has been condensed with the amino group of 2-amino-3-hydroxycyclopent-2-en-1-one to give the corresponding carboxamide. TMC-1A is an antitumour antibiotic isolated from Streptomyces sp. A-230. It has a role as an antineoplastic agent and a bacterial metabolite. It is a secondary alcohol, a tertiary alcohol, an enol, a cyclic ketone, a polyene antibiotic, an enone, an enamide and a secondary carbox	N/A
129626633	The molecule is an organophosphate oxoanion obtained by deprotonation of the carboxy, thiocarboxy and phosphate OH groups of pyridinium-3-carboxy-5-thiocarboxylic acid mononucleotide; major species at pH 7.3. It is an organic sulfur anion, an organophosphate oxoanion and a monocarboxylic acid anion. It is a conjugate base of a pyridinium-3-carboxy-5-thiocarboxylic acid mononucleotide.	N/A
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 phosphoantigen, a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a prenyl diphosphate.	N/A
11723631	The molecule is an organic heterotetracyclic compound that is 2,3,3a,12b-tetrahydrodibenzo[b,f]oxocine substituted by hydroxy groups at positions 5 and 12, geminal methyl groups at positions 2 and 12b and a prenyl group at position 5. Isolated from Calophyllum blancoi it exhibits antiviral activity. It has a role as a metabolite and an antiviral agent. It is an organic heterotetracyclic compound, a cyclic ketone, a polyphenol and a cyclic ether.	N/A
5282708	The molecule is a heptenoic acid with the double bond at position 2. It is a heptenoic acid and an alpha,beta-unsaturated monocarboxylic acid.	N/A
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.	N/A
86289252	The molecule is a 1-alkylglycerone 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-palmitylglycerone 3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-palmitylglycerone 3-phosphate.	N/A
131708350	The molecule is a fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 3-methylnonanoyl-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-methylnonanoyl-CoA.	N/A
124202052	The molecule is a nucleotide-sugar oxoanion that is the conjugate base of CMP-8-amino-3,8-dideoxy-alpha-D-manno-oct-2-ulosonic acid; major species at pH 7.3. It is a conjugate base of a CMP-8-amino-3,8-dideoxy-alpha-D-manno-oct-2-ulosonic acid.	N/A
74982266	The molecule is a 1,1-diunsubstituted alkanesulfonate that is ethanesulfonate substituted by a sulfo group at position 2. It has a role as a human metabolite and a mouse metabolite. It is a conjugate base of a taurine.	N/A
262800	The molecule is a p-menthane monoterpenoid that is p-menthane substituted by an oxo group at position 3. It has a role as a plant metabolite and a volatile oil component.	N/A
5702161	The molecule is a hydrobromide salt prepared from N-(4-hydroxyphenyl)-2-2-[(4-hydroxyphenyl)amino]ethyl-2,5-dihydroxybenzaldehyde and one equivalent of hydrogen bromide. Dopamine D1-like receptor partial agonist (Ki values are 1.18, 7.56, 920 and 399 nM for rat D1, D5, D2 and D3 receptors respectively). May act as an antagonist in vivo, producing anti-Parkinsonian effects and antagonising the behavioral effects of cocaine. It has a role as a dopamine agonist and a prodrug. It contains a N-(4-hydroxyphenyl)-2-2-[(4-hydroxyphenyl)amino]ethyl-2,5-dihydroxybenzaldehyde and a N-methylpiperidinium.	N/A
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. It is a eudesmane sesquiterpenoid, a member of octahydronaphthalenes and a tertiary alcohol.	N/A
3478	The molecule is a sulfonamide that is benzenesulfonamide substituted by an acetylamino group at position 4 and a pyrimidin-2-yl group at the nitrogen atom. It is a metabolite of the drug sulfadiazine. It has a role as a marine xenobiotic metabolite. It is a sulfonamide, a member of acetamides and a member of pyrimidines.	N/A
134692103	The molecule is a tirucallane triterpenoid that is (13alpha,14beta,17alpha,20S,23E)-lanosta-7,23-diene substituted by 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 an ether, a tirucallane triterpenoid and a secondary alcohol.	N/A
132282052	The molecule is a pyrrolizine alkaloid that is jacoline in which the secondary hydroxy group has been replaced by a chlorine. It has a role as a Jacobaea metabolite. It is a macrocyclic lactone, an organic heterotricyclic compound, a pyrrolizine alkaloid, a tertiary amino compound, a diol and an organochlorine compound. It derives from a jacoline.	N/A
31703	The molecule is an anthracycline that is the 4'-epi-isomer of doxorubicin. It has a role as an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor, an antineoplastic agent and an antimicrobial agent. It is an anthracycline, a deoxy hexoside, an anthracycline antibiotic, an aminoglycoside, a monosaccharide derivative, a member of p-quinones, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It derives from a doxorubicin. It is a conjugate acid of a 4'-epidoxorubicinium.	N/A
57485956	The molecule is dianion of sucrose 6(F)-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is a conjugate base of a sucrose 6(F)-phosphate.	N/A
9832481	The molecule is the dianion of Alexa Fluor 488 meta-isomer. It has a role as a fluorochrome. It is a xanthene dye and an organosulfonic acid.	N/A
9543038	The molecule is a 2-oxo monocarboxylic acid anion that is the conjugate base of 3-hydroxy-2-oxobutanoic acid, obtained by deprotonation of the carboxy group. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a 2-oxo monocarboxylic acid anion and a hydroxy monocarboxylic acid anion. It derives from a butyrate. It is a conjugate base of a 3-hydroxy-2-oxobutanoic acid.	N/A
24856363	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-(cyclopropylamino)aniline. Potent and selective 5-HT1B/1D receptor antagonist (pKi values are 8.5 for both guinea pig 5-HT1D and rat 5-HT1B receptors). Displays > 100-fold selectivity over 5HT1A, 5-HT2A, 5-HT2C receptors and other receptor types. Centrally active following oral administration. It is a member of benzamides, a member of cyclopropanes, a member of 1,2,4-oxadiazoles and a secondary carboxamide. It is a conjugate base of a GR 127935(1+).	N/A
31264	The molecule is a dioxolane that is 1,3-dioxolane substituted by methyl groups at positions 2, 4 and 5 respectively. It has a role as a metabolite.	N/A
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 N-hydroxyimidothioate, a S-conjugate and a dipeptide. It derives from a L-cysteinylglycine. It is a tautomer of a S-[(indol-3-yl)ethanimidoyl]-L-cysteinylglycine zwitterion.	N/A
3081055	The molecule is a myo-inositol trisphosphate. It has a role as a mouse metabolite. It is a conjugate acid of a 1D-myo-inositol 1,4,5-trisphosphate(6-).	N/A
121596218	The molecule is a peptide cation obtained by deprotonation of the carboxy group and protonation of the primary amino and guanidino groups of [Hyp(3)]-bradykinin; major species at pH 7.3. It has a role as a bradykinin receptor agonist and a human urinary metabolite. It is a conjugate acid of a [Hyp(3)]-bradykinin.	N/A
86583435	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 3-hydroxytetradecanoic acid. It is a 3-hydroxy 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-hydroxytetradecanoyl-CoA(4-).	N/A
122196	The molecule is an iodothyronine having iodo substituents in the 3-, 3'- and 5-positions and a sulfate group attached to the phenol function. It derives from a L-thyroxine. It is a conjugate acid of a 3,3',5-triiodo-L-thyroninate.	N/A
70680354	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 (E)-isopentadec-2-enoic acid. It is 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 an (E)-isopentadec-2-enoyl-CoA(4-).	N/A
2088	The molecule is a tertiary amino compound that consists of glycine bearing two N-phosphonomethyl substituents. It has a role as a plant growth retardant. It is a glycine derivative, a member of phosphonic acids and a tertiary amino compound.	N/A
70678828	The molecule is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of cannabinerolic acid. The major species at pH 7.3. It is a conjugate base of a cannabinerolic acid.	N/A
16058032	The molecule is a magnesium salt composed of magnesium and acetate ions in a 3:2 ratio. It has a role as a laxative. It contains an acetate.	N/A
16083180	The molecule is a trihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 7, 2' and 4' and a lavandulyl group at position 8. Isolated from Sophora flavescens, it exhibits cytotoxicity against human myeloid leukemia HL-60 cells. It has a role as a metabolite and an antineoplastic agent. It is a trihydroxyflavanone and a member of 4'-hydroxyflavanones.	N/A
36400	The molecule is a tetrachlorobiphenyl that is biphenyl in which the hydrogens at the 2 and 5 position of each benzene ring are replaced by chlorines. It is a tetrachlorobiphenyl and a dichlorobenzene.	N/A
54694262	The molecule is a member of the class of benzoates that results from the removal of a proton from the carboxylic acid group of 3-O-methylgallic acid. It derives from a gallate. It is a conjugate base of a 3-O-methylgallic acid.	N/A
71581123	The molecule is a C24:1-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (15Z)-tetracosenoyl-CoA. It is a C24:1-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of a (15Z)-tetracosenoyl-CoA.	N/A
129626615	The molecule is a 1,2-diacyl-sn-glycero-3-phosphocholine having palmitoyl and 5-oxovaleryl groups at the 1- and 2-positions respectively; major species at pH 7.3. It has a role as an apoptosis inducer. It is a 1,2-diacyl-sn-glycero-3-phosphocholine and an aldehyde. It is a conjugate base of a 1-O-palmitoyl-2-O-(5-oxovaleryl)-sn-glycero-3-phosphocholine(1+).	N/A
118770	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 isobutanol. It has a role as a human xenobiotic metabolite and a human urinary metabolite. It derives from an isobutanol.	N/A
12315492	The molecule is a sesquiterpene that consists of (1R,5R)-2-methylidenebicyclo[3.1.0]hexane having a (2S)-6-methylhept-5-en-2-yl group attached at position 5. It has a role as a plant metabolite.	N/A
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. It is a conjugate acid of a (2R)-glufosinate zwitterion(1-). It is an enantiomer of a glufosinate-P zwitterion. It is a tautomer of a (2R)-glufosinate.	N/A
45266519	The molecule is a pyruvate obtained by deprotonation of the carboxy group of 5-benzyloxy-5-oxo-2-phenylpyruvic acid; major species at pH 7.3. It is a conjugate base of a 5-benzyloxy-5-oxo-2-phenylpyruvic acid.	N/A
11637	The molecule is an organic chloride salt and a one-carbon compound. It has a role as a protein denaturant. It contains a methylammonium.	N/A
73562	The molecule is a hydroxyphenylalanine that is L-phenylalanine with a substituent hydroxy group at position 3. It has a role as a plant metabolite. It is a hydroxyphenylalanine, a L-phenylalanine derivative, a non-proteinogenic L-alpha-amino acid and a member of phenols. It is a tautomer of a L-m-tyrosine zwitterion.	N/A
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.	N/A
70678558	The molecule is a sesquiterpene that is 1a,2,3,3a,4,5,6,7b-octahydro-1H-cyclopropa[a]naphthalene carrying foru methyl substituents at positions 1, 1, 3a and 7. It has a role as a volatile oil component and a plant metabolite. It is a sesquiterpene, a carbotricyclic compound and a polycyclic olefin.	N/A
91861779	The molecule is an amino tetrasaccharide consisting of 2-acetamido-2-deoxy-beta-D-galactopyranosyl, alpha-D-galactopyranosyl, 2-acetamido-2-deoxy-beta-D-glucopyranosyl, beta-D-galactopyranosyl, and D-glucopyranose units joined together in sequence by (1->3), (1->4), (1->3), (1->4), (1->3) and (1->4) glycosidic linkages, respectively. It is an amino tetrasaccharide and a member of acetamides.	N/A
7657	The molecule is an aromatic ether that is diphenyl ether substituted at position 4 by a hydroxymethyl group and at position 2 by a benzyl group. It has a role as a metabolite. It is an aromatic ether and a member of benzenes. It derives from a diphenyl ether.	N/A
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, an acetate ester and a member of catechols.	N/A
439934	The molecule is an amino sugar phosphate that is the 6-O-phosphate of 3-amino-3-deoxy-D-glucopyranose. It derives from a 3-amino-3-deoxy-D-glucopyranose. It is a conjugate acid of a 3-amino-3-deoxy-6-O-phosphono-D-glucopyranose(1-).	N/A
71581040	The molecule is an L-lysine derivative that is the ester obtained by formal condensation of the carboxy group of L-lysine with the 3'-hydroxy group of AMP. It has a role as a Mycoplasma genitalium metabolite. It is an adenosine 5'-phosphate, a L-lysine derivative, an alpha-amino acid ester and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate.	N/A
452967	The molecule is an ent-kaurane diterpenoid that is ent-kauran-19-oic acid in which a double bond is present at position 16(17); exhibits anticancer and anti-HIV 1 activity. It has a role as an anti-HIV-1 agent, an antineoplastic agent and a plant metabolite. It is a conjugate acid of an ent-kaur-16-en-19-oate.	N/A
90657747	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 any cholestenoic acid.	N/A
49859721	The molecule is a galloyl-beta-D-glucose compound having a galloyl group at the 1-position. It is a gallate ester and a galloyl beta-D-glucose.	N/A
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 4-O-sulfo-beta-D-galactopyranosyl groups, respectively. It is an oligosaccharide sulfate and an amino trisaccharide.	N/A
25111664	The molecule is a polycyclic cage that is the benzamide derivative of platensimycin. It is isolated from Streptomyces platensis. It has a role as a metabolite. It is a cyclic ether, a cyclic ketone, a polycyclic cage, a member of benzamides and a member of resorcinols. It derives from a platensimycin.	N/A
6918248	The molecule is a member of the class of benzimidazoles that is 1,3-dihydro-2H-benzimidazol-2-one in which one of the nitrogens is substituted by a piperidin-4-yl group, which in turn is substituted on the nitrogen by a 4,4-bis(p-trifluoromethylphenyl)butyl group. It has a role as a H1-receptor antagonist, a serotonergic antagonist, a first generation antipsychotic, an antidyskinesia agent and a dopaminergic antagonist. It is a member of benzimidazoles, an organofluorine compound and a heteroarylpiperidine.	N/A
86369	The molecule is a pyrazole acaricide and a member of monochlorobenzenes. It has a role as a pyrazole acaricide and an agrochemical. It derives from a hydride of a 1H-pyrazole.	N/A
2083	The molecule is a member of the class of ethanolamines that is catechol in which the hydrogen at position 4 is replaced by a 2-(tert-butylamino)-1-hydroxyethyl group. It has a role as a beta-adrenergic agonist, an anti-asthmatic drug and a bronchodilator agent. It is a member of catechols, a secondary amino compound, a secondary alcohol, a triol and a member of ethanolamines.	N/A
62921	The molecule is a cephalosporin antibiotic containing at the 7beta-position of the cephem skeleton an (R)-amino(phenyl)acetamido group. It has a role as an antimicrobial agent. It is a cephalosporin and a beta-lactam antibiotic allergen.	N/A
80307	The molecule is a propane-1,2-diol. It has a role as a human metabolite and an Escherichia coli metabolite. It is an enantiomer of a (R)-propane-1,2-diol.	N/A
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, an ether and an oxo monocarboxylic acid. It is a conjugate acid of a globostellatate C(1-).	N/A
54730539	The molecule is an organic anion and the conjugate base of L-dehydroascorbic acid, arising from deprotonation of the acidic C2-position. It is a conjugate base of a L-dehydroascorbic acid.	N/A
86289284	The molecule is a hydrate that is the monohydrate form of (S)-tosufloxacin tosylate. It contains a (S)-tosufloxacin tosylate. It is an enantiomer of a (R)-tosufloxacin tosylate hydrate.	N/A
25201556	The molecule is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amnio group of serine. It is a tautomer of a serine.	N/A
121225507	The molecule is a sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with tetracosanoic acid, and at the 3-position with a hydroxyphthioceranoic acid (an octamethyl-branched dextrogyre C32 long chain where the stereochemistry at all methyl branches is L). It is a sulfoglycolipid and a polyacyl alpha,alpha-trehalose derivative. It derives from an alpha,alpha-trehalose.	N/A
439741	The molecule is a 3-ADP-glyceric acid having a phosphate group at the 2-position of the glyceric acid moiety. It is a tetronic acid derivative and a 3-ADP-glyceric acid. It derives from a glyceric acid. It is a conjugate acid of a 3-ADP-2-phosphoglycerate(5-).	N/A
1745	The molecule is a member of the class of imidazoles that is 1H-imidazole substituted at position C-4 by a hydroxymethyl group. It has a role as a human metabolite, a rat metabolite and a bacterial metabolite. It is a member of imidazoles and a primary alcohol. It derives from a hydride of a 1H-imidazole.	N/A
639636	The molecule is a labdane diterpenoid that is 15,16-epoxy-7,11,13(16)14-labdatetraen-6-one substituted by a hydroxy group at position 9. Isolated from the rhizomes of Hedychium spicatum, it exhibits cytotoxicity against the Colo-205 (Colo-cancer), A-431 (skin cancer), MCF-7 (breast cancer), A-549 (lung cancer) and Chinese hamster ovary cells (CHO). It has a role as a metabolite and an antineoplastic agent. It is a member of furans, an enone, a tertiary alcohol, a labdane diterpenoid and a member of hexahydronaphthalenes.	N/A
11679714	The molecule is a cyclic hexapeptide echinocandin antibiotic isolated from Aspergillus spp. By inhibiting the conversion of lanosterol to ergosterol, it invades a fungus' ability to synthesize cell walls. A modified form of echinocandin B, 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.	N/A
2783	The molecule is a member of the class of ethanolamines that is catechol in which the hydrogen at position 4 is replaced by a 2-(2,4-dichlorophenyl)ethyl group. It is a member of ethanolamines, a dichlorobenzene and a secondary amino compound.	N/A
70678762	The molecule is a terpene alkaloid isolated from Penicillium chrysogenum. It has a role as a Penicillium metabolite. It is a terpene alkaloid, a tertiary alcohol, a tertiary amino compound, a macrocycle, an organic heteropentacyclic compound and a cyclic ketone.	N/A
122706306	The molecule is a steroidal acyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate functions of 3-oxochenodeoxycholoyl-CoA; major species at pH 7.3. It is a steroidal acyl-CoA(4-) and a 3-oxo bile acid CoA thioester(4-). It is a conjugate base of a 3-oxochenodeoxycholoyl-CoA. It is an enantiomer of a 7beta-hydroxy-3-oxochol-24-oyl-CoA(4-).	N/A
652	The molecule is a diamino acid consisting of heptanoic acid having the amino substituents placed in the 2- and 6-positions. It is a diamino acid and a non-proteinogenic alpha-amino acid. It is a conjugate base of a 2,6-diazaniumylheptanoic acid. It is a conjugate acid of a 2,6-diaminoheptanoate.	N/A
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-).	N/A
49867229	The molecule is a 3',5'-cyclic purine nucleotide having having adenine as the nucleobase. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is an adenyl ribonucleotide and a 3',5'-cyclic purine nucleotide. It is a conjugate acid of a 3',5'-cyclic AMP(1-).	N/A
5460870	The molecule is an optically active form of glutaminium having L-configuration. It is a conjugate acid of a L-glutamine. It is an enantiomer of a D-glutaminium.	N/A
86289088	The molecule is dianion of 5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide.	N/A
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.	N/A
467296	The molecule is an isobenzofuranone that is 2-benzofuran-1(3H)-one substituted by a hydroxy group at position 7 and a (R)-hydroxy(4-hydroxy-3-methoxyphenyl)methyl group at position 3. It has been isolated from the roots of Scorzonera judaica. It has a role as a plant metabolite. It is an isobenzofuranone, a gamma-lactone, a member of phenols and a member of guaiacols.	N/A
66093	The molecule is an aromatic ketone in which the two substituents on the carbonyl C atom are phenyl and ethyl. It has a role as a fragrance.	N/A
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-).	N/A
66125	The molecule is a quaternary ammonium salt that is the monoiodide salt of acetylcholine. It is a quaternary ammonium salt, an organic iodide salt and a tertiary amine. It contains an acetylcholine.	N/A
38362126	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 secondary alcohol and a member of catechols.	N/A
13996693	The molecule is a triterpenoid saponin that is cycloastragenol glycosylated at positions 3 and 6 by 2,3-di-O-acetyl-beta-D-xylosyl and beta-D-glucosyl residues respectively. It has a role as a plant metabolite. It is a triterpenoid saponin, a monosaccharide derivative, a beta-D-glucoside, a member of oxolanes and a pentacyclic triterpenoid. It derives from a cycloastragenol.	N/A
339496	The molecule is a benziodoxole compound having a hydroxy substituent at the 1-position and an oxo substituent at the 3-position. It is a tautomer of an ortho-iodosylbenzoic acid.	N/A
91855786	The molecule is an oligosaccharide sulfate that is 2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranuronosyl)-beta-D-galactopyranose in which the hydroxy group at position 2 of the 4-deoxy-hex-4-enopyranuronosyl moiety is converted to the corresponding sulfate derivative. It derives from a beta-D-4-deoxy-Delta(4)-GlcpA-(1->3)-beta-D-GalpNAc. It is a conjugate acid of a 4-deoxy-Delta(4)-beta-D-GlcpA2S-(1->3)-beta-D-GalpNAc(2-).	N/A
53477461	The molecule is an icosanoid that is (5Z,8Z,11Z,13E,15E)-icosa-6,8,11,13-tetraenoic acid carrying a hydroperoxy substituent at position 15R. It is a lipid hydroperoxide and a hydroperoxy(hydroxy)icosapentaenoic acid. It is a conjugate acid of a 15(R)-HPEPE(1-). It is an enantiomer of a 15(S)-HPETE.	N/A
72193751	The molecule is a 2,3-trans-enoyl(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,7Z,10Z,13Z,16Z)-docosapentaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,7Z,10Z,13Z,16Z)-docosapentaenoyl-CoA.	N/A
9905162	The molecule is a polyketide that is 1-ethyl-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalene in which one of the methyl hydrogens from the ethyl group is replaced by a 4-hydroxy-6-ketopyran-2-yl group. It has a role as an anticholesteremic drug, an Aspergillus metabolite and an EC 1.1.1.34/EC 1.1.1.88 (hydroxymethylglutaryl-CoA reductase) inhibitor. It is a polyketide, a secondary alcohol, a member of 2-pyranones and a member of hexahydronaphthalenes.	N/A
11638	The molecule is a fluoride salt having fluoride as the counterion. It is a fluoride salt and an organofluorine compound. It contains a fluoride.	N/A
38779	The molecule is an organic thiophosphate, an organothiophosphate insecticide, an organochlorine insecticide, a member of phenols and an organochlorine acaricide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and an agrochemical.	N/A
71728428	The molecule is an oligopeptide comprising five D-glutamic acid residues linked by peptidic bonds between the amino and gamma-carboxy groups. It derives from a D-glutamic acid.	N/A
137333890	The molecule is a pyrazolopyridazine that is pyrazolo[1,5-b]pyridazine which is substituted by a 2-anilinopyrimidin-4-yl group at position 3 and by an ethoxy group at position 6. It is a pyrazolopyridazine, an aromatic ether, an aminopyrimidine and a substituted aniline.	N/A
23391637	The molecule is a hydroxypolyether aldehyde comprising hexaethylene glycol having one of the terminal hydroxy groups substituted by formylmethoxy. It derives from a hexaethylene glycol.	N/A
6420179	The molecule is the 5-phospho derivative of D-ribitol. It derives from a ribitol. It is a conjugate acid of a D-ribitol 5-phosphate(2-).	N/A
3672	The molecule is a cumic acid that consists of benzoic acid substituted by an isopropyl group at position 4. It has a role as a plant metabolite. It is a conjugate acid of a p-cumate.	N/A
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-Phe-Asn-Ile-Val-Thr-Pro-Arg-Thr-Pro. Corresponds to the sequence of the myelin basic protein 83-99 (MBP83-99) immunodominant epitope with the lysyl residue at position 91 replaced by phenylalanyl [MBP83-99(F(91))] and with an (L-lysylglycyl)5 [(KG5)] linker attached to the glutamine(83) (E(83)) residue.	N/A
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 has a role as a sialyltransferase inhibitor. It is a pentacyclic triterpenoid, a triterpenoid saponin, a trisaccharide derivative and a carbohydrate acid derivative. It derives from a soyasapogenol B. It is a conjugate acid of a soyasaponin I(1-).	N/A
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.	N/A
20603332	The molecule is a non-ionic gadolinium chelate having a macrocyclic tetraamine framework. It is used as a paramagnetic contrast agent in magnetic resonance imaging (MRI). It has a role as a MRI contrast agent.	N/A
70789028	The molecule is an inositol phosphodihydroceramide(1-) in which the N-acyl group is specified as myristoyl; major species at pH 7.3. It derives from a N-tetradecanoylsphinganine.	N/A
5460212	The molecule is a 1-(phosphoribosyl)imidazolecarboxamide. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a 5-[(5-phospho-1-deoxy-D-ribulos-1-ylimino)methylamino]-1-(5-phospho-beta-D-ribosyl)imidazole-4-carboxamide(4-).	N/A
5321164	The molecule is a hydroxyaurone that is aurone substituted by hydroxy groups at positions 2, 4, 6, 3' and 4' respectively. It has a role as a plant metabolite. It derives from an aurone. It is a conjugate acid of an aureusidiniumyl-(2',3,4',6''-tetrahydroxychalcone)(1-).	N/A
11027987	The molecule is an amino trisaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose, alpha-D-mannopyranose and D-mannopyranose residues joined in sequence by (1->2) and (1->6) glycosidic bonds. It is an amino trisaccharide, a member of acetamides and a glucosamine oligosaccharide. It derives from an alpha-D-Manp-(1->6)-D-Manp.	N/A
134160281	The molecule is a glycoside formed between the branched tetrasaccharide alpha-L-Fuc-(1->2)-[alpha-D-GalNAc-(1->3)]-beta-D-Gal-(1->4)-beta-D-GlcNAc and the alkenyl alcohol oct-7-en-1-ol. It contains an alpha-L-Fucp-(1->2)-[alpha-D-GalpNAc-(1->3)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-yl group. It derives from an oct-7-en-1-ol.	N/A
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.	N/A
21636178	The molecule is a labdane diterpenoid that is isolated from the fruits of Vitex rotundifolia. It has a role as a plant metabolite, an apoptosis inducer and an antineoplastic agent. It is a labdane diterpenoid, an acetate ester, a member of furans, a tertiary alcohol and a carbobicyclic compound.	N/A
20843327	The molecule is a long-chain unsaturated fatty acid anion that is the conjugate base of (9Z,13S)-12,13-epoxyoctadeca-9,11,15-trienoic acid arising from deprotonation of the carboxylic acid function. It is a long-chain fatty acid anion and a polyunsaturated fatty acid anion. It is a conjugate base of a (9Z,13S)-12,13-epoxyoctadeca-9,11,15-trienoic acid.	N/A
16898	The molecule is a very long-chain fatty acid that is tricosane in which one of the methyl groups has been oxidised to the corresponding carboxylic acid. It has a role as a plant metabolite, a human metabolite and a Daphnia magna metabolite. It is a straight-chain saturated fatty acid and a very long-chain fatty acid. It is a conjugate acid of a tricosanoate.	N/A
132282120	The molecule is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#1, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#1.	N/A
53477645	The molecule is a tetrapeptide composed of L-cysteine, L-methionine, L-threonine and L-tyrosine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-cysteine, a L-methionine, a L-threonine and a L-tyrosine.	N/A
90659878	The molecule is a 1-acyl-sn-glycero-3-phosphoserine(1-) that is the conjugate base of 1-arachidonoyl-sn-glycero-3-phosphoserine; major species at pH 7.3. It is a conjugate base of a 1-arachidonoyl-sn-glycero-3-phosphoserine.	N/A
442260	The molecule is a monosaccharide derivative that is 4'-O-methylrobinetinidol attached to a beta-D-glucopyranosyl residue at position 3'. 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 catechin, a monosaccharide derivative, a beta-D-glucoside, a methoxyflavan and a flavan glycoside. It derives from a robinetinidol.	N/A
102067377	The molecule is a dipeptide composed of L-lysine and L-glutamic acid joined by a peptide linkage. It has a role as a metabolite. It derives from a L-lysine and a L-glutamic acid.	N/A
102164179	The molecule is a polyunsaturated fatty acid that is (6E,8Z,11Z,14Z,16E)-icosapentaenoic acid substituted at positions 5 and 18 by oxo and heptadecadienoyl groups respectively. It has a role as a human blood serum metabolite. It is a fatty acid, an oxo fatty acid, a polyunsaturated fatty acid and a long-chain fatty acid. It is a conjugate acid of a 5-oxo-E,8Z,11Z,14Z,16E-icosapentaenoate.	N/A
69248	The molecule is the D-stereoisomer of 4-hydroxyproline. It is a D-proline derivative and a 4-hydroxyproline. It is an enantiomer of a 4-hydroxy-L-proline.	N/A
445282	The molecule is a methionine sulfone in which the amino group has S-stereochemistry. It has a role as an EC 6.3.1.2 (glutamate--ammonia ligase) inhibitor. 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.	N/A
7583	The molecule is a phenoxybenzene carrying a phenoxy substituent at position 1. It has been found in the plants of the genus Polyalthia. It has a role as a plant metabolite.	N/A
102030	The molecule is a 16alpha-hydroxy steroid, a 3-oxo steroid, a 17-oxo steroid, an androstanoid and a secondary alpha-hydroxy ketone. It has a role as a mouse metabolite.	N/A
5312868	The molecule is a 2-hydroxy fatty acid that is the (R)-2-hydroxy derivative of hexacosanoic acid. It is a 2-hydroxy fatty acid and a very long-chain fatty acid. It derives from a hexacosanoic acid. It is a conjugate acid of a (R)-2-hydroxyhexacosanoate.	N/A
7418	The molecule is a methylbenzoic acid in which the methyl substituent is located at position 4. It is a conjugate acid of a p-toluate.	N/A
6885	The molecule is a cyclic ketone that is 3H-cyclopenta[b]pyran substituted by an oxo group at position 3. It has a role as a fungal xenobiotic metabolite. It is a cyclic ketone and an enone.	N/A
53239741	The molecule is a fifteen-membered glycopeptide comprising glycyl, cyclohexylglycyl, alanyl, glycyl, cyclohexylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence.	N/A
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 an aspartate family amino acid, a proteinogenic amino acid, an aspartic acid and a D-alpha-amino acid. It is a conjugate acid of a D-aspartate(1-). It is an enantiomer of a L-aspartic acid.	N/A
443629	The molecule is an amino cyclitol that is (1R,2S,3S,4S,6R)-4-amino-6-(hydroxymethyl)cyclohexane-1,2,3-triol in which one of the hydrogens attached to the nitrogen is replaced by a (1R,4R,5R,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl group. It has a role as an EC 3.2.1.28 (alpha,alpha-trehalase) inhibitor, a bacterial metabolite, an antibiotic insecticide and an animal metabolite. It is an amino cyclitol and a secondary amino compound. It derives from a validamine. It is a conjugate base of a validoxylamine A(1+).	N/A
91825578	The molecule is a ceramide 1-phosphate(2-) in which the ceramide N-acyl group is specified as octanoyl; major species at pH 7.3. It is a conjugate base of a N-octanoylsphingosine 1-phosphate.	N/A
9841162	The molecule is a lignan that is 5,6,7,8-tetrahydronaphthalen-2-ol substituted by hydroxymethyl groups at positions 6 and 7, a methoxy group at position 3 and a 4-hydroxy-3-methoxyphenyl group at position 8. It has been isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is a lignan, a polyphenol, a primary alcohol and a member of guaiacols.	N/A
71627238	The molecule is a branched pentasaccharide comprised of an alpha-D-glucosyl-(1->4)-beta-D-glucosyl-(1->4)-alpha-D-mannosyl-(1->2)-alpha-D-mannose tetrasaccharide chain, on to the non-reducing mannosyl residue of which is attached an abequosyl residue via a (1->3) linkage.	N/A
25246274	The molecule is an alpha-amino-acid anion that is the conjugate base of L-glutamic acid, having anionic carboxy groups and a cationic amino group It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and an EC 6.3.1.2 (glutamate--ammonia ligase) inhibitor. It is a glutamate(1-) and a polar amino acid zwitterion. It is a conjugate base of a L-glutamic acid. It is a conjugate acid of a L-glutamate(2-). It is an enantiomer of a D-glutamate(1-).	N/A
91825749	The molecule is an oxysterol that is cholesterol which is substituted by hydroxy groups at positions 24S and 26. It has a role as a human metabolite. It is an oxysterol, a 24-hydroxy steroid, a 3beta-sterol, a 26-hydroxy steroid and a 3beta-hydroxy-Delta(5)-steroid. It derives from a cholesterol.	N/A
86341926	The molecule is a cyclodepsipeptide isolated from Lyngbya confervoides and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a cyclodepsipeptide and a macrocycle.	N/A
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 an ultra-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-).	N/A
24459	The molecule is a palladium coordination entity consisting of palladium(II) bound to two chlorine atoms. It has a role as a catalyst.	N/A
91772	The molecule is an N-sulfonylurea in which the sulfur atom is attached to a 2-carboxythiophen-3-yl group and in which the non-sulfonated nitrogen is substituted by a 4-methoxy-6-methyl-1,3,5-triazin-2-yl group. The corresponding methyl ester, known as thifensulfuron-methyl, is used as a post-emergence herbicide for the control of grass and broad-leaved weeds. It has a role as a herbicide and an agrochemical. It is a N-sulfonylurea, a member of 1,3,5-triazines and a thiophenecarboxylic acid.	N/A
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.	N/A
23615388	The molecule is the L-enantiomer of histidinate(1-), It has a role as a Saccharomyces cerevisiae metabolite and an Escherichia coli metabolite. It is a conjugate base of a L-histidine. It is a conjugate acid of a L-histidinate(2-). It is an enantiomer of a D-histidinate(1-).	N/A
766745	The molecule is an alkyl cinnamate obtained by the formal condensation of carboy group of 4-methoxycinnamic acid with methanol. It is a monomethoxybenzene and an alkyl cinnamate.	N/A
72715810	The molecule is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) that is the conjugate base of dimyristoyl phosphatidylglycerol; major species at pH 7.3. It is a conjugate base of a ditetradecanoyl phosphatidylglycerol.	N/A
890	The molecule is a myo-inositol pentakisphosphate that consists of myo-inositol having the five phospho groups located at positions 2, 3, 4, 5 and 6 as well as a diphospho group at position 1. It is a myo-inositol pentakisphosphate and a diphosphoinositol polyphosphate. It derives from a myo-inositol. It is a conjugate acid of a 1-diphospho-1D-myo-inositol 2,3,4,5,6-pentakisphosphate(13-).	N/A
86289706	The molecule is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,19R)-19-hydroxynonadec-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-hydroxynonadec-2-enoic acid. It is a conjugate acid of an ascr#33(1-).	N/A
54676254	The molecule is a hydroxycoumarin that is 4-hydroxycoumarin substituted by a geranyl group at position 3 and a prenyl group at position 5. 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 hydroxycoumarin and a member of phenols.	N/A
25245616	The molecule is dianion of thiamine(1+) monophosphate arising from deprotonation of the three OH groups of the phosphate. It has a role as a cofactor. It is a conjugate base of a thiamine(1+) monophosphate.	N/A
42433476	The molecule is a glycosyloxyflavone that is isorhamnetin substituted at position 3 by a beta-L-glucosyl residue. It has a role as a metabolite. It is a beta-L-glucoside, a glycosyloxyflavone, a monomethoxyflavone, a monosaccharide derivative and a trihydroxyflavone. It derives from a beta-L-glucose and an isorhamnetin.	N/A
129320393	The molecule is a HEPE that is (5E,7E,11Z,14Z,16E)-icosa-5,7,11,14,16-pentaenoic acid carrying a hydroxy substituent at position 9. It has a role as a marine metabolite. It is a HEPE and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a 9-HEPE(1-).	N/A
51351675	The molecule is an N-acetylated alpha-(2->8)-linked homosialopolysaccharide consisting of six alpha-D-N-acetylneuraminyl residues joined by (2->8) linkages (i.e. [8)-alpha-Neu5Ac-(2->]n where n = 6).	N/A
10877230	The molecule is a dicarboxylic acid that is cis,cis-muconic acid in which the hydrogens at position 3 is substituted by a methyl group. It derives from a cis,cis-muconic acid.	N/A
46878552	The molecule is the dichloride salt of (1R,2S,1'R,2'S)-doxacurium. It is a chloride salt, a quaternary ammonium salt and a diester. It is an enantiomer of a (1S,2R,1'S,2'R)-doxacurium chloride.	N/A
46173511	The molecule is a carbohydrate acid anion that is the conjugate base of D-galactaro-1,5-lactone, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a D-galactaro-1,5-lactone.	N/A
643956	The molecule is a hydroxytryptophan substituted by a chloro group at position 7 on the indole ring. It has a role as a human urinary metabolite.	N/A
46906075	The molecule is a L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of N(omega)-methyl-L-arginine. It is a tautomer of a N(omega)-methyl-L-arginine.	N/A
24742076	The molecule is fully deprotonated form of 5-diphospho-1D-myo-inositol pentakisphosphate. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 5-diphospho-1D-myo-inositol pentakisphosphate.	N/A
15257197	The molecule is a monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by a 6-chloro-9H-carbazol-2-yl group. It has a role as a metabolite. It is a monocarboxylic acid, a member of cinnamic acids and a member of monochlorobenzenes. It derives from an acetic acid.	N/A
129626663	The molecule is an epoxy(hydroxy)icosatrienoic acid that is (5Z,8Z,11Z)-icosatrienoic acid having the epoxide group across positions 14-15 and the hydroxy substituent located at position 20. It is an omega-hydroxy fatty acid and an epoxy(hydroxy)icosatrienoic acid. It derives from an arachidonic acid. It is a conjugate acid of a 14,15-epoxy-20-hydroxy-(5Z,8Z,11Z)-icosatrienoate.	N/A
7945	The molecule is the fatty acid ethyl ester of 3-methylbutyric acid. It has a role as a metabolite. It derives from a 3-methylbutyric acid.	N/A
15940186	The molecule is an organic cation that is the conjugate acid of oxycodone, obtained by protonation of the tertiary amino group of oxycodone. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an oxycodone.	N/A
10358776	The molecule is a member of the class of monohydroxy-1,4-benzoquinones that is embelin in which the hydroxy group at position 5 is replaced by a methoxy group. Isolated from Lysimachia punctata and Embelia ribes, it exhibits antileishmanial activity as well as inhibitory activity towards hepatitis C protease. It has a role as a metabolite, a hepatitis C protease inhibitor, an antileishmanial agent and an antineoplastic agent. It is an enol ether and a member of monohydroxy-1,4-benzoquinones. It derives from an embelin.	N/A
442813	The molecule is a glycosyloxyisoflavone that is 7-hydroxyisoflavone attached to a beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It derives from a 7-hydroxyisoflavone.	N/A
167305	The molecule is the potassium salt of clorazepic acid. It has a role as an anxiolytic drug and a prodrug. It contains a clorazepic acid anion.	N/A
5282729	The molecule is a 2-decenoic 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 a (2E)-decenoate.	N/A
131801230	The molecule is a polyanionic polymer obtained by deprotonation of the phosphate and diphosphate groups of 4-O-(poly[3-N-acetyl-beta-D-glucosaminyl-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.	N/A
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 three phosphate groups attached. Isolated from the lipopolysaccharide obtained from Haemophilus influenzae.	N/A
611	The molecule is an alpha,omega-dicarboxylic acid that is glutaric acid substituted at position 2 by an amino group. It has a role as a metabolite. It derives from a glutaric acid.	N/A
25171076	The molecule is a sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is diacylated at the 2- and 3-positions 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',3'-dipalmitoyl-2-sulfo-alpha,alpha-trehalose(1-).	N/A
138701	The molecule is a monoterpene that is bicyclo[3.1.1]heptane substituted by methyl groups at positions 2, 6 and 6. It has a role as a plant metabolite. It is a terpenoid fundamental parent, a monoterpene and a carbobicyclic compound.	N/A
23104037	The molecule is a monocarboxylic acid anion that is the conjugate base of creatine, obtained by deprotonation of the carboxy group. It is a conjugate base of a creatine and a creatine zwitterion.	N/A
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.	N/A
70679240	The molecule is a branched amino hexasaccharide compound consisting of the linear trisaccharide beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-D-glucosamine in which the mannosyl residue has a beta-D-xylosyl residue attached at position 2 as well as two alpha-D-mannosyl residues at positions 3 and 6. It has a role as a carbohydrate allergen. It is an amino hexasaccharide, a glucosamine oligosaccharide and a high-mannose oligosaccharide.	N/A
17209	The molecule is an androstanoid having 17beta-hydroxy and 3-oxo groups, together with unsaturation at C-4-C-5.. It has a role as an androgen, a human metabolite, a Daphnia magna metabolite and a mouse metabolite. It is a 17beta-hydroxy steroid, an androstanoid, a C19-steroid and a 3-oxo-Delta(4) steroid.	N/A
11158025	The molecule is a triterpenoid saponin that is (22E)-24nor-cholesta-1,3,5(10),22-tetraen-28-oic acid substituted by an acetyloxy group at position 3 and a beta-D-xylopyranosyl residue at position 21 via a glycosidic linkage. It has been isolated from the fruit bodied of Ganoderma tsugae and exhibits cytotoxic activity. It has a role as an antineoplastic agent and a fungal metabolite. It is a triterpenoid saponin, an acetate ester and a monosaccharide derivative. It derives from a hydride of a lanostane.	N/A
5460801	The molecule is an alpha-amino-acid anion that is the conjugate base of 3-hydroxy-L-glutamic acid, having anionic carboxy groups and a cationic amino group It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and an EC 6.3.1.2 (glutamate--ammonia ligase) inhibitor. It is a glutamate(1-) and a polar amino acid zwitterion. It is a conjugate base of a 3-hydroxy-L-glutamic acid. It is a conjugate acid of a 3-hydroxy-L-glutamate(2-). It is an enantiomer of a 3-hydroxy-D-glutamate(1-).	N/A
4479093	The molecule is an organic monosodium salt of gold thiomalic acid, comprising a sodium cation and a monovalent aurothiomalate anion. It is a gold coordination entity and an organic sodium salt.	N/A
11961810	The molecule is a ribonic acid having L-configuration. It has a role as a bacterial metabolite. It is an enantiomer of a D-ribonic acid.	N/A
6440666	The molecule is an octahydronaphthalene that is stemphyloxin I in which the C=C bond of the enol moiety has been reduced to a C-C bond. It has a role as a fungal metabolite. It is an alpha-hydroxy ketone, a beta-hydroxy ketone, a diketone, a cyclic ketone, a member of octahydronaphthalenes, a primary alcohol, a tertiary alcohol and a tetrol. It derives from a stemphyloxin I.	N/A
73296	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 has a role as a sialyltransferase inhibitor. It is a pentacyclic triterpenoid, a triterpenoid saponin, a trisaccharide derivative and a carbohydrate acid derivative. It derives from a soyasapogenol B. It is a conjugate acid of a soyasaponin I(1-).	N/A
65366	The molecule is a tetracyclic diterpenoid isolated originally from the bark of the Pacific yew tree, Taxus brevifolia. It is a mitotic inhibitor used in cancer chemotherapy. Note that the use of the former generic name 'taxol' is now limited, as Taxol is a registered trade mark. It has a role as a microtubule-stabilising agent, a metabolite, a human metabolite and an antineoplastic agent. It is a tetracyclic diterpenoid and a taxane diterpenoid. It derives from a baccatin III.	N/A
135531196	The molecule is a nucleoside 3',5'-cyclic phosphorothioate having adenine as the nucleobase (the Sp-stereoisomer). It has a role as a protein kinase agonist. It is a member of purines and a nucleoside 3',5'-cyclic phosphorothioate. It derives from a 3',5'-cyclic AMP.	N/A
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.	N/A
21863	The molecule is an N-acylglycine in which the acyl group is specified as 2-furoyl. It has a role as a metabolite. It is a N-acylglycine and a member of furans.	N/A
443015	The molecule is a member of the class of butan-4-olides carrying 3,4,5-trimethoxybenzyl and beta-D-glucosyl residues at positions 3 and 4 respectively. It has a role as a plant metabolite. It is a beta-D-glucoside, a member of butan-4-olides, a monosaccharide derivative, a member of methoxybenzenes and a member of benzodioxoles.	N/A
8063	The molecule is a saturated fatty aldehyde that is hexane in which one of the terminal methyl group has been mono-oxygenated to form the corresponding aldehyde. It has a role as a human urinary metabolite. It is a saturated fatty aldehyde, a n-alkanal and a medium-chain fatty aldehyde. It derives from a hydride of a hexane.	N/A
132282049	The molecule is a pyrrolizine alkaloid that is jaconine in which the tertiary amino function has been oxidised to the corresponding N-oxide. It has a role as a Jacobaea metabolite. It is a diol, a macrocyclic lactone, an organic heterotricyclic compound, an organonitrogen heterocyclic compound, a pyrrolizine alkaloid and a tertiary amine oxide. It derives from a jaconine.	N/A
11815	The molecule is a naphthoquinone that is naphthalene-1,4-dione substituted by a phenyl group at position 2. It has been isolated from Penicillium purpurogenum. It has a role as a Penicillium metabolite. It is a member of 1,4-naphthoquinones and a member of naphthalenes.	N/A
5246202	The molecule is a tricarboxylic acid anion obtained by removal of two protons from ethylenediaminetriacetic acid. It is a conjugate base of an ethylenediaminetriacetic acid.	N/A
2337	The molecule is a benzoate ester that is the ethyl ester of 4-aminobenzoic acid. Used (in the form of its methanesulfonate salt) as an anaesthetic for fish. It has a role as a general anaesthetic. It is a benzoate ester and a substituted aniline. It derives from a 4-aminobenzoic acid. It is a conjugate base of a tricaine(1+).	N/A
86583473	The molecule is a flavanone glycoside that is 7-hydroxyflavanone attached to a 2-O-(6-deoxy-alpha-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.	N/A
92943	The molecule is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of (2R)-([(3S)-pyrrolidin-3-yloxy]carbonylamino)butanoic acid with the amino group of (1R)-1-(2,5-dimethylmorpholin-4-yl)-2-phenylpropan-1-amine. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of morpholines, a monocarboxylic acid amide, an aromatic amide, a member of cyclopropanes and a tertiary amino compound.	N/A
5283557	The molecule is a sphingoid that is the C16 analogue of phytosphingosine. It has a role as a mouse metabolite. It is a sphingoid and an aminodiol. It is a conjugate base of a hexadecasphing-4-enine(1+).	N/A
5043349	The molecule is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of 3-phenylpropionic acid. It has a role as a human metabolite and a plant metabolite. It derives from a propionate. It is a conjugate base of a 3-phenylpropionic acid.	N/A
3315	The molecule is a ring assembly consisting of two 5-amino-4-hydroxy-3-[(2-methylphenyl)diazenyl]naphthalene-2,7-disulfonic acid units joined by a 4,4'-linkage. The tetrasodium salt is the histological dye 'Pontamine sky blue 5B'. It has a role as a histological dye, a fluorochrome and a carcinogenic agent. It is a member of azobenzenes, a bis(azo) compound, a member of naphthols, an aminonaphthalenesulfonic acid, an aromatic amine and a ring assembly. It is a conjugate acid of a Pontamine sky blue 5B(4-).	N/A
6351	The molecule is a cycloalkane that consists of five carbons each bonded with two hydrogens above and below the plane. The parent of the class of cyclopentanes. It has a role as a non-polar solvent. It is a member of cyclopentanes, a cycloalkane and a volatile organic compound.	N/A
92136193	The molecule is a phenolate anion resulting from removal of the proton from the phenolic hydroxy group of (3,5-dichloro-2,4,6-trimethoxyphenyl)hexan-1-one that is para to the hexanoyl group. The major structure at pH 7.3. It is a conjugate base of a (3,5-dichloro-2,4,6-trimethoxyphenyl)hexan-1-one.	N/A
72193864	The molecule is a fluoroquinolone antibiotic, used (generally as the hydrochloride salt) to treat bacterial infections including bronchitis and urinary tract infections. It is also used to prevent urinary tract infections prior to surgery. It has a role as an antimicrobial agent, a photosensitizing agent and an antitubercular agent. It is a quinolone, a N-arylpiperazine, a quinolinemonocarboxylic acid, a quinolone antibiotic and a fluoroquinolone antibiotic.	N/A
8371	The molecule is a member of the class of 1,4-benzoquinones that is p-benzoquinone in which the hydrogens at positions 2 and 6 have been 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.	N/A
449171	The molecule is a retinoic acid that is all-trans-retinoic acid in which the double bond which is alpha,beta- to the carboxy group is isomerised to Z configuration. A synthetic retinoid, it is used for the treatment of severe cases of acne and other skin diseases. It has a role as a keratolytic drug, an antineoplastic agent and a teratogenic agent.	N/A
11968038	The molecule is a member of 1,3-benzoxazoles, an organic perchlorate salt and a Cy3 dye. It has a role as a fluorochrome. It contains a diOC18(3)(1+).	N/A
10403490	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 cyclic terpene ketone, a tricyclic diterpenoid and a member of phenols.	N/A
71728441	The molecule is a 1,2-diacyl-sn-glycerol where oleoyl and lauroyl are the 1- and 2-acyl groups respectively. It is a 1,2-diacyl-sn-glycerol and a dodecanoate ester. It derives from an oleic acid.	N/A
52929485	The molecule is a 1,2-diacyl-sn-glycerol 3-phosphate in which the 1- and 2-acyl groups are palmitoyl and oleoyl respectively. It is a conjugate acid of a 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphate(2-).	N/A
6537961	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 2,4-dichlorophenyl group. It is a dichlorobenzene, an olefinic compound, a secondary alcohol and a member of triazoles.	N/A
53392495	The molecule is a member of the class of cleistanthins that is cleistanthin B1 in which the 3,4-di-O-methyl-D-xylopyranosyl group is replaced by a 2,3,4-tri-O-methyl-D-xylofuranosyl group. It is a member of cleistanthins and a monosaccharide derivative.	N/A
4623248	The molecule is a member of the class of ureas that is urea in which a hydrogen attached to one of the nitrogens has been replaced by an N-methyl-2-chlorophenyl group, while a hydrogen attached to the other nitrogen has been replaced by a 3-methyl-2-oxo-4-(4-chlorophenyl)-1H-pyrazol-5-yl group. It is a member of ureas, a member of monochlorobenzenes, a member of pyrazoles and a member of phenylureas.	N/A
10919182	The molecule is a diterpenoid isolated from the aerial parts of Ajuga bracteosa. It has a role as a plant metabolite. It is a furofuran, an acetate ester, a diterpenoid, a spiro-epoxide and a cyclic acetal.	N/A
70788961	The molecule is an amino trisaccharide consisting of alpha-L-fucopyranosyl, 2-amino-2-deoxy-beta-D-glucopyranosyl and D-galactopyanosyl residues joined together in sequence by (1->3) and (1->2) glycosidic linkages. It is an amino trisaccharide and a member of acetamides. It derives from an alpha-L-Fucp-(1->3)-beta-D-GlcpNAc.	N/A
6020	The molecule is a methyladenosine compound with two methyl groups attached to N(6) of the adenine nucleobase. It derives from an adenosine.	N/A
118797943	The molecule is a ceramide obtained by formal condensation of the carboxy group of tricosanoic 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 is a ceramide and a Cer(d40:1). It derives from a 14-methylhexadecasphingosine and a tricosanoic acid.	N/A
25190944	The molecule is an L-isoleucine derivative resulting from the formal condensation of the carboxy group of (3R)-12-hydroxyjasmonic 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)-12-hydroxyjasmonyl]-L-isoleucinate.	N/A
70697759	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 3 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.	N/A
964	The molecule is a 2-oxo monocarboxylic acid that is pyruvic acid substituted by a hydroxy group at position 3. It has a role as a human metabolite, an Escherichia coli metabolite, a mouse metabolite and an antidote to cyanide poisoning. It is a 2-oxo monocarboxylic acid and a hydroxy monocarboxylic acid. It derives from a pyruvic acid. It is a conjugate acid of a 3-hydroxy-2-oxo-4-(hydroxyphenyl)pyruvate.	N/A
6009	The molecule is a pyrazolone, a member of the class of pyrazoles that is antipyrine substituted at C-4 by an amino group. It is a metabolite of aminopyrine and of metamizole. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an antirheumatic drug, a peripheral nervous system drug, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor, an antipyretic, a drug metabolite and a marine xenobiotic metabolite. It is a primary amino compound and a pyrazolone. It derives from an antipyrine.	N/A
6089	The molecule is an aminoalkylindole that is indole carrying a dimethylaminomethyl substituent at postion 3. It has a role as a plant metabolite, a serotonergic antagonist, an antiviral agent and an antibacterial agent. It is an aminoalkylindole, an indole alkaloid and a tertiary amino compound. It is a conjugate base of a gramine(1+).	N/A
9475	The molecule is an alpha-amino acid that is heptanoic acid substituted by an amino group at position 2 (the 2R stereoisomer). It has a role as a metabolite. It derives from a heptanoic acid.	N/A
5280519	The molecule is a 2-hydroxydicarboxylic acid that is malic acid (hydroxysuccinic acid) in which the hydrogen at position 2 is substituted by a methyl group. It has a role as a human metabolite, a plant metabolite and an algal metabolite. It is a 2-hydroxydicarboxylic acid and a 3-hydroxy carboxylic acid. It derives from a succinic acid. It is a conjugate acid of a (S)-2-hydroxy-3-methylbutyrate.	N/A
440098	The molecule is the alpha-anomer of UDP-alpha-D-glucose. It is used in nucleotide sugars metabolism. It has a role as a fundamental metabolite. It is a conjugate acid of an UDP-alpha-D-glucose(2-).	N/A
50986165	The molecule is a monocarboxylic acid anion that is the conjugate base of N-benzoylanthranilic acid arising from deprotonation of the carboxy group. It is a conjugate base of a N-benzoylanthranilic acid.	N/A
59693782	The molecule is an indolecarboxylic acid that is indole-2-carboxylic acid in which the hydrogen at position 3 is replaced by a methyl group. It has a role as a bacterial metabolite. It is a conjugate acid of a 3-methyl-2-indolate.	N/A
5280933	The molecule is an octadecatrienoic acid having three double bonds located at positions 6,9,12 and 15 (the all-cis-isomer). It has been isolated from Lithospermum officinale and fish oils. It has a role as a plant metabolite, a Daphnia galeata metabolite and a mouse metabolite. It is an omega-6 fatty acid and an octadecatrienoic acid. It is a conjugate acid of a (6Z,9Z,12Z,15Z)-octadecatrienoate.	N/A
9128	The molecule is an ortho-fused polycyclic arene resulting from the symmetrical fusion of the C1-C2 bonds of two naphthalene units. It is a benzenoid aromatic compound and an ortho-fused polycyclic arene.	N/A
135567474	The molecule is a glycophytoceramide having a 4-O-benzyl-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.	N/A
9920426	The molecule is a hydroxy monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is replaced by a phenyl group (the S-enantiomer). It is a metabolite of the drug esmolol. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a hydroxy monocarboxylic acid and a member of benzenes. It derives from an acetic acid.	N/A
7700	The molecule is a tergitol polymer consisting of nonylbenzene with a nine-membered poly(ethylene glycol) moiety attached at position 4. It has a role as a nonionic surfactant and a contraceptive drug.	N/A
20348793	The molecule is a member of the class of menaquinones that is menaquinone-9 in which the double bond that is second nearest to the naphthoquinone moiety has been dihydrogenated. It has a role as a bacterial metabolite. It derives from a menaquinone-9.	N/A
10924480	The molecule is a cyclopropanecarboxylic acid that is cyclopropanecarboxylic acid in which one of the hydrogens at position 2 is substituted by bromine. It is a marine metabolite which acts as a fish attractant. It has a role as a marine metabolite and an animal metabolite. It is a cyclopropanecarboxylic acid and an organobromine compound.	N/A
72392	The molecule is an amino cyclitol glycoside that is 2-deoxystreptamine in which the pro-R hydroxy group is substituted by a 6-amino-6-deoxy-alpha-D-glucosyl residue. It has a role as an antimicrobial agent. It derives from a 2-deoxystreptamine. It is a conjugate acid of a 2'-deamino-2'-hydroxyneamine(3+).	N/A
3034034	The molecule is a cinchona alkaloid consisting of cinchonine with the hydrogen at the 6-position of the quinoline ring substituted by methoxy. It has a role as an alpha-adrenergic antagonist, an antimalarial, an anti-arrhythmia drug, a sodium channel blocker, a muscarinic antagonist, a potassium channel blocker, a P450 inhibitor, an EC 1.14.13.181 (13-deoxydaunorubicin hydroxylase) inhibitor, an EC 3.6.3.44 (xenobiotic-transporting ATPase) inhibitor and a drug allergen. It derives from a hydride of a cinchonan.	N/A
9818200	The molecule is a tetrapeptide composed of L-valine, L-proline and two L-proline units joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-valine, a L-proline and a L-proline.	N/A
68827	The molecule is a steroid phosphate that is the 21-O-phospho derivative of cortisol. It is a cortisol ester, a steroid phosphate, an 11beta-hydroxy steroid, a 3-oxo-Delta(4) steroid and a tertiary alpha-hydroxy ketone. It is a conjugate acid of a cortisol phosphate(2-).	N/A
13090847	The molecule is a quinolinemonocarboxylic acid that is quinoline-8-carboxylic acid in which the hydrogens at positions 3 and 7 have been replaced by chlorines. It is used (particularly as its dimethylamine salt, known as quinclorac-dimethylammonium) as a (rather persistent) herbicide for the post-emergence control of weeds in rice, grass and turf. It is not approved for use within the European Union. It has a role as a herbicide, an agrochemical and a synthetic auxin. It is a quinolinemonocarboxylic acid, an organochlorine compound and a monocarboxylic acid. It is a conjugate acid of a quinclorac(1-).	N/A
51351782	The molecule is an L-alpha-amino acid zwitterion that is L-glutamic acid 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 L-glutamic acid.	N/A
86290028	The molecule is a steroid saponin that is avenacoside B lacking the 26-O-glucosyl residue. It has a role as a metabolite. It is a steroid saponin, a tetracyclic triterpenoid, a 17alpha-hydroxy steroid, a 3-oxo-Delta(4) steroid and a tertiary alpha-hydroxy ketone. It derives from a nuatigenin B. It derives from a hydride of an avenacoside B.	N/A
5282481	The molecule is a hydrochloride resulting from the reaction of equimolar amounts of terbinafine and hydrogen chloride. It has a role as an antibacterial agent, an antiseptic drug, a carcinogenic agent and an intercalator. It contains a terbinafine(1+).	N/A
1560402	The molecule is a member of the class of quinazolines carrying bromoanilino and acrylamido substituents at positions 4 and 6 respectively. It has a role as an epidermal growth factor receptor antagonist. It is a member of quinazolines, a member of acrylamides, a substituted aniline, a member of bromobenzenes and a secondary carboxamide.	N/A
121871	The molecule is a methyl-branched fatty acid that is hexadecanoic acid (palmitic acid) substituted by a methyl group at position 14. It has a role as a plant metabolite and a mammalian metabolite. It is a methyl-branched fatty acid, a branched-chain saturated fatty acid and a long-chain fatty acid. It derives from a hexadecanoic acid.	N/A
53239696	The molecule is an N-acetylneuraminic acid where the amino group is at the 4-position. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a N-acetyl-D-neuraminic acid anion.	N/A
5281987	The molecule is a C19-gibberellin, initially identified in Gibberella fujikuroi and differing from gibberellin A1 by the substitution of the OH at C-7 (gibbane numbering) by H. It has a role as a plant metabolite. It is a lactone, a gibberellin monocarboxylic acid and a C19-gibberellin. It is a conjugate acid of a gibberellin A4(1-).	N/A
6954	The molecule is a phenolate anion resulting from deprotonation of the phenolic hydroxy group of picric acid. It is a conjugate base of a picric acid.	N/A
123132030	The molecule is an N-acylphosphatidylethanolamine(1-) in which both the N-acyl and phosphatidyl acyl groups are specified as palmitoyl (hexadecanoyl); major species at pH 7.3. It is a conjugate base of a N,1-dipalmitoyl-sn-glycero-3-phosphoethanolamine.	N/A
83952	The molecule is an erythromycin that consists of erythronolide A having 2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranosyl and 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl residues attahced at positions 4 and 6 respectively. It is an erythromycin and a cyclic ketone. It derives from an erythronolide A. It is a conjugate base of an erythromycin A(1+).	N/A
131953105	The molecule is a retinoid anion that is the conjugate base of all-trans-4,18-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-4,18-dihydroxyretinoic acid.	N/A
145712528	The molecule is a cationic fluorescent dye derived from 9-phenylxanthene. It has a role as a fluorochrome. It is a xanthene dye and an organic cation.	N/A
38222	The molecule is a member of the class dodecylbenzenesulfonic acids that is benzenesulfonic acid in which the hydrogen at position 2 of the phenyl ring is substituted by a dodecyl group. It has a role as an animal metabolite.	N/A
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. It has been isolated from Pisonia aculeata. It has a role as a metabolite and a plant metabolite. It is a member of resorcinols and a member of chromones. It derives from a chromone.	N/A
25229595	The molecule is an anionic fluorescent dye consisting of an organic heteroheptacyclic moiety conjugated to a phosphatidylethanolamine group via a sulphonamide bond. It has a role as a fluorochrome. It is an organic heteroheptacyclic compound, an organoammonium salt and a phosphatidylethanolamine.	N/A
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.	N/A
131953107	The molecule is a retinoid anion that is the conjugate base of all-trans-4-hydroxyretinoic 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-hydroxyretinoic acid.	N/A
53355458	The molecule is a lignan with a dibenzocyclooctadiene skeleton attached to a fatty acid ester and acetate side chains. It is isolated from Kadsura ananosma and has been shown to exhibit neuroprotective activity. It has a role as a metabolite and a neuroprotective agent. It is an aromatic ether, a fatty acid ester, an acetate ester, an organic heterotetracyclic compound, a lignan and an oxacycle. It derives from an angelic acid.	N/A
54691413	The molecule is a ferulate oxoanion that is the conjugate base of trans-ferulic acid. It has a role as a human xenobiotic metabolite. It is a conjugate base of a trans-ferulic acid.	N/A
25245693	The molecule is a triply-charged organophosphate oxoanion arising from deprotonation of the carboxylic acid and phosphate OH groups of 2-amino-3-oxo-4-(phosphonooxy)butanoic acid; major species at pH 7.3. It is an organophosphate oxoanion and an alpha-amino-acid anion. It is a conjugate base of a 2-amino-3-oxo-4-(phosphonooxy)butanoic acid and a 2-amino-3-oxo-4-(phosphonatooxy)butanoate(2-).	N/A
91859771	The molecule is a trisaccharide that is beta-D-galactopyranose in which the hydroxy groups at positions 2 and 6 have each been converted into the corresponding alpha-D-glucopyranosyl derivative. It derives from an alpha-D-Glcp-(1->2)-beta-D-Galp and an alpha-D-Glcp-(1->6)-beta-D-Galp.	N/A
16124714	The molecule is an oligopeptide composed of the tripeptide unit beta-alanyl-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.	N/A
122391286	The molecule is an organophosphate oxoanion that is the dianion of beta-D-fructofuranose 6-phosphate arising from deprotonation of the phosphate OH groups. It has a role as a fundamental metabolite. It derives from a beta-D-fructofuranose. It is a conjugate base of a beta-D-fructofuranose 6-phosphate.	N/A
15938961	The molecule is an organophosphate oxoanion obtained by deprotonation of the triphosphate OH groups of 7-methyl-GTP; major species at pH 7.3. It derives from a GTP(3-). It is a conjugate base of a 7-methyl-GTP.	N/A
5283345	The molecule is a trans-2,3-unsaturated fatty aldehyde that is (E)-dodec-2-ene in which the allylic methyl group has been oxidised to the corresponding aldehyde. It has a role as an anthelminthic drug, a plant metabolite and an antibacterial agent. It is a trans-2,3-unsaturated fatty aldehyde and a long-chain fatty aldehyde. It derives from a hydride of a trans-2-dodecene.	N/A
8288	The molecule is a hydrochloride obtained by combining eprazinone with two molar equivalents of hydrochloric acid. It has a role as a mucolytic. It contains an eprazinone(2+).	N/A
61975	The molecule is an ethylenediamine derivative in which three of the four amine protons of ethylenediamine are replaced by carboxymethyl groups. It has a role as a chelator and a bacterial xenobiotic metabolite. It is an ethylenediamine derivative, a polyamino carboxylic acid, a tricarboxylic acid and a glycine derivative. It is a conjugate acid of an ethylenediaminetriacetate(2-).	N/A
5365194	The molecule is a wax ester obtained by the formal condensation of icosan-1-ol with oleic acid. It derives from an oleic acid and an icosan-1-ol.	N/A
6971138	The molecule is a piperidinium ion resulting from the protonation of amino group of (R)-donepezil. It is a conjugate acid of a (R)-donepezil. It is an enantiomer of a (S)-donepezil(1+).	N/A
9793926	The molecule is an organic cation obtained by protonation of the anilino function of acetaminophen. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an acetaminophen.	N/A
4037	The molecule is a monocarboxylic acid consisting of 2-chlorophthalic acid having a 2,4-dichlorophenyl group at the 2-position. It has a role as a non-steroidal anti-inflammatory drug, an antipyretic, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor, a xenobiotic, an environmental contaminant, a drug allergen and a prostaglandin antagonist. It is a secondary amino compound, an amino acid, a dichlorobenzene, an aromatic amine and a monocarboxylic acid. It derives from a phthalic acid. It is a conjugate acid of a diclofenac(1-).	N/A
70697844	The molecule is a flavanone glycoside that is 6,8,4'-trihydroxyflavanone 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 dihydroxyflavanone, a beta-D-glucoside, a cinnamate ester and a flavanone glycoside. It derives from a trans-4-coumaric acid.	N/A
7022352	The molecule is an N-(2-naphthyl)carboxamide obtained by formal condensation of the carboxy group of L-ornithine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide and a dipeptide.	N/A
23379797	The molecule is a uridine 5'-phosphate and a pyrimidine ribonucleoside 5'-diphosphate. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of an UDP(3-).	N/A
60822	The molecule is a hydrate that is the trihydrate form of atorvastatin calcium. It has a role as an environmental contaminant and a xenobiotic. It is a hydrate and a statin (synthetic). It contains an atorvastatin calcium.	N/A
71768108	The molecule is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of 4-O-(beta-L-Araf)-cis-L-Hyp. It is a tautomer of a 4-O-(beta-L-Araf)-cis-L-Hyp.	N/A
5362833	The molecule is a medium-chain primary fatty alcohol that is (Z)-non-6-ene carrying a hydroxy group at position 1. It has been found in muskmelon and watermelon. It has a role as a flavouring agent, a plant metabolite, a cosmetic and a pheromone. It is a medium-chain primary fatty alcohol, an alkenyl alcohol and a volatile organic compound.	N/A
7479	The molecule is a member of the class of benzaldehydes carrying a dimethylamino substituent at position 4. It has a role as a plant metabolite, a flavouring agent and an animal metabolite. It is a member of benzaldehydes, a tertiary amino compound and an aromatic amine.	N/A
128812	The molecule is a 1-phosphatidyl-1D-myo-inositol in which the two phosphatidyl acyl groups are specified as octanoyl. It is a 1-phosphatidyl-1D-myo-inositol and an octanoate ester. It is a conjugate acid of a 1,2-dioctanoyl-sn-glycero-3-phospho-(1'-D-myo-inositol)(1-).	N/A
221071	The molecule is a sesquiterpene lactone that is 3a,5,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2-one bearing two methyl substituents at positions 5 and 8a as well as a methylidene substituent at position 3. It has a role as a plant metabolite, an apoptosis inducer and an antineoplastic agent. It is a sesquiterpene lactone, a naphthofuran and an olefinic compound.	N/A
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).	N/A
22419	The molecule is a monohydroxybenzoic acid that is benzoic acid substituted by a hydroxy group at position 2 and a 2-(3,4-dihydroxyphenyl)-2-oxoethyl group at position 6. It has been isolated from the roots of Scorzonera judaica. It has a role as a metabolite and a plant metabolite. It is an aromatic ketone, a monohydroxybenzoic acid and a member of catechols.	N/A
6437827	The molecule is a HETE that consists of arachidonic acid bearing an additional hydroxy substituent at position 20. It has a role as a human metabolite and a mouse metabolite. It is a hydroxy monocarboxylic acid and a HETE. It derives from an icosa-5,8,11,14-tetraenoic acid and an arachidonic acid. It is a conjugate acid of a 20-HETE(1-).	N/A
82473	The molecule is a xyloside that is beta-D-xylopyranose in which the anomeric hydroxy hydrogen is replaced by a 4-nitrophenyl group. It has a role as a chromogenic compound. It is a xyloside and a C-nitro compound. It derives from a 4-nitrophenol.	N/A
7010529	The molecule is a dipeptide obtained by formal condensation of the carboxy group of L-leucine with the amino group of L-methionine. It derives from a L-leucine and a L-methionine.	N/A
54691342	The molecule is a hydroxycoumarin that is 4,7-dihydroxycoumarin bearing an additional amino substituent at positions 3. It has a role as a metabolite. It is a conjugate acid of a 3-amino-4,7-dihydroxycoumarin(1-).	N/A
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 9H-fluoren-4-yl group. It has a role as a mitogen. It is a member of acetamides and a member of fluorenes.	N/A
57339197	The molecule is a tetracosenoic acid having a cis-double bond at position 15. It is a conjugate acid of a (15Z)-tetracosenoate.	N/A
71329	The molecule is a sulfonamide that is N-phenylmethanesulfonamide which carries a 3-methoxy-4-(methylsulfonyl)phenyl group at position 2. Its is a selective alpha-adrenoceptor agonist that is used in the treatment of urinary incontinence. It has a role as an alpha-adrenergic agonist and a vasodilator agent. It is a member of sulfonamides, a tertiary amino compound and a monomethoxybenzene.	N/A
6421933	The molecule is a phosphonic ester that is the dipentyl ester of phosphonic acid. A fungicide used to control mildew, leaf spot, and other diseases on a variety of crops including cereals, bananas, grapes, potatoes, berries, citrus, rice and tea. It has a role as an antifungal agrochemical. It is a member of benzenes, an aromatic ether and a phosphonic ester. It derives from a diphenyl ether.	N/A
1117	The molecule is a sulfur oxoanion, an inorganic radical anion and a sulfur oxide. It is a conjugate base of a hydroxidotrioxidosulfur(.).	N/A
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.	N/A
440235	The molecule is a galactosamine sulfate that is N-acetyl-beta-D-galactosamine in which the hydroxy group at position 6 has been converted into its sulfate derivative. It is a conjugate acid of a N-acetyl-beta-D-galactosamine 6-sulfate(1-).	N/A
9543872	The molecule is a 1,2-diacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as arachidonoyl and arachidonoyl respectively. It derives from an arachidonic acid and an arachidonic acid.	N/A
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 Phe-Arg; major species at pH 7.3. It is a conjugate acid of a Phe-Arg.	N/A
725	The molecule is a beta-alanine derivative arising from quaternisation of the nitrogen of beta-alanine with three methyl groups and removal of the proton attached to the carboxy group. It is an osmoprotective compound accumulated by most members of the highly stress-tolerant Plumbaginaceae family. It has a role as a plant metabolite. It is an amino-acid betaine and a beta-alanine derivative.	N/A
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 cyclohexa-2,5-diene-1-carboxylic acid. It derives from a coenzyme A.	N/A
71581033	The molecule is a dTDP-sugar having alpha-D-glucopyranose as the sugar portion. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a dTDP-alpha-D-glucose(2-).	N/A
51351690	The molecule is a mannopentaose comprising alpha-D-mannopyranose, beta-D-mannopyranose, beta-D-mannopyranose, alpha-D-mannopyranose and D-mannopyranose resideus joined in sequence by (1->2) glycosidic linkages. It derives from a beta-D-Manp-(1->2)-beta-D-Manp-(1->2)-alpha-D-Manp-(1->2)-Manp.	N/A
16850	The molecule is a xanthene dye that is fluoran carrying four hydroxy substituents at positions 3', 4', 5' and 6'. It has a role as a fluorochrome, a histological dye and a G-protein-coupled receptor antagonist. It is a gamma-lactone, a polyphenol, a xanthene dye, an oxaspiro compound, an organic heteropentacyclic compound and a member of 2-benzofurans. It derives from a fluoran.	N/A
90659845	The molecule is an ultra-long-chain primary fatty alcohol that is triacontan-1-ol substituted by a methyl group at position 28. It derives from a triacontan-1-ol.	N/A
77743	The molecule is a primary amino compound that is ethane-1,2-diamine in which a hydrogen attached to one of the nitrogens is replaced by a methylsulfanyl group. A water-soluble liquid with boiling point 104°C, it is a strong irritant.	N/A
91828273	The molecule is an oxo dicarboxylate obtained by removal of a proton from both of the carboxylic acid groups of (Z)-5-oxohex-2-enedioic acid. It derives from a hex-2-enedioate. It is a conjugate base of a (Z)-5-oxohex-2-enedioic acid.	N/A
10327583	The molecule is a D-galactosyl-N-acylsphingosine in which the ceramide N-acyl group is specified as stearoyl (octadecanoyl). It derives from an octadecanoic acid.	N/A
45266870	The molecule is a monocarboxylic acid anion that is the conjugate base of 3--9-methoxy-5-methyl-2-oxo-4,5-dihydro-1H-benzo[de]isochromen-1-one, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 3--9-methoxy-5-methyl-2-oxo-4,5-dihydro-1H-benzo[de]isochromen-1-one.	N/A
91666447	The molecule is an octadecenoic acid with the double bond at position 11; and which can occur in cis- or trans- configurations. It is an octadecenoic acid and an alpha,beta-unsaturated monocarboxylic acid. It derives from a 9-HODE. It is a conjugate acid of a 9-HODE(1-).	N/A
12586	The molecule is a saturated organic heteromonocyclic parent that is a three-membered heterocycle of two carbon atoms and one oxygen atom. It has a role as a mouse metabolite, an allergen and a mutagen. It is a saturated organic heteromonocyclic parent, an oxacycle and a gas molecular entity.	N/A
5281316	The molecule is a cucurbitacin in which a lanostane skeleton is multi-substituted with hydroxy, methyl and oxo substituents, with unsaturation at positions 1, 5 and 23. It is a cucurbitacin and a tertiary alpha-hydroxy ketone.	N/A
15735861	The molecule is a tetrahydroxyflavanone having a structure of naringenin bearing an additional hydroxyl substituent at position 2' as well as a (2R)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl (lavandulyl) substituent at position 8'. It has a role as an antioxidant, an antimalarial, an antimicrobial agent and a plant metabolite. It is a tetrahydroxyflavanone, a member of 4'-hydroxyflavanones and a (2S)-flavan-4-one. It derives from a (S)-naringenin.	N/A
6205	The molecule is a sulfur-containing amino acid that is the sulfoxide obtained by formal oxygenation of the sulfur atom of pentahomomethionine. It has a role as a plant metabolite. It is a non-proteinogenic alpha-amino acid, a sulfur-containing amino acid and a methyl sulfide. It derives from a pentahomomethionine.	N/A
25271756	The molecule is an organic cation obtained by protonation of the secondary amino function of (S)-SKF 38393. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (S)-SKF 38393. It is an enantiomer of a (R)-SKF 38393(1+).	N/A
5353609	The molecule is an alkyl caffeate ester formed by the formal condensation of caffeic acid with methyl alcohol. It is an alkyl caffeate ester and a methyl ester.	N/A
3826	The molecule is a quinolinemonocarboxylic acid that is 1,4-dihydroquinoline-3-carboxylic acid that is substituted by an oxo group at position 4, a phenyl group at position 6, and a methyl group at position 8. It is a veterinary antibacterial agent used for the treatment of pets. It has a role as an antibacterial agent, an antimicrobial agent, an enzyme inhibitor and a xenobiotic. It is a quinolinemonocarboxylic acid, an oxo carboxylic acid and a quinolone antibiotic. It is a conjugate acid of a nalidixic acid anion.	N/A
12522	The molecule is a 4-oxo monocarboxylic acid. It derives from a glutaramic acid. It is a conjugate acid of a 4-oxoglutaramate.	N/A
2786976	The molecule is a member of the class of coumarins that is umbelliferone phosphate which carries a fluoro group at position 4. It is a metabolite of 4-fluoroumbelliferone. It has a role as a marine xenobiotic metabolite. It is an organofluorine compound and a member of coumarins. It derives from an umbelliferone phosphate.	N/A
99309	The molecule is a pyrimidone that is cytosine in which the hydrogen attached to the nitrogen at position 1 is substituted by an acetyl group. It has a role as a metabolite. It is a pyrimidone, an aminopyrimidine and a methylcytosine. It derives from a cytosine.	N/A
53477603	The molecule is an amino trisaccharide consisting of two D-galactose residues, linked alpha(1->3), and an N-acetyl-D-glucosamine residue, linked beta(1->3), at the reducing end. It is an amino trisaccharide and a glucosamine oligosaccharide.	N/A
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 (S-configuration). It has a role as a prodrug, an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor and an antihypertensive agent. It is a dicarboxylic acid monoester and a dipeptide. It derives from an enalaprilat (anhydrous).	N/A
129011050	The molecule is a glycoside that consists of an N-formyl-2-O-methyl-alpha-D-perosamine 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 5-(methoxycarbonyl)pentyl group. It is a methyl ester, a glycoside and a disaccharide derivative.	N/A
71581024	The molecule is a polyprenyl phospho oligosaccharide that consists of an alpha-D-GalNAc-(1->3)-alpha-D-GalNAc moiety linked via a diphospho group to ditrans,octacis-undecaprenol. It is a conjugate acid of an alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol(2-).	N/A
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.	N/A
16204067	The molecule is an aromatic ether in which the ether functionality links two 2,3-dihydroxy-5-methylphenyl groups. Fungal metabolite isolated inter alia from Aspergillus spp. It has a role as a mycotoxin and a metabolite. It is a member of catechols and an aromatic ether.	N/A
10367180	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 and two isoprenyl groups at positions 2 and 8 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 and a member of xanthones.	N/A
5460360	The molecule is the conjugate base of 3-dehydroshikimic acid. It is a conjugate base of a 3-dehydroshikimic acid.	N/A
66883654	The molecule is a member of the class of pyridines that is pyridine which is substituted by a [2-(ethoxycarbonyl)-2-methyl-4-(methylsulfonyl)benzoyl]nitrilo group and a 1-[(methoxycarbonyl)oxy]ethoxy group at positions 2 and 5, respectively. It is a member of pyridines, a sulfone, an aromatic ether, an aromatic ketone and a sulfone.	N/A
101611880	The molecule is a triacylglycerol 46:0 in which the acyl groups at positions 1, 2 and 3 are specified as dodecanoyl, hexadecanoyl and octadecanoyl respectively. It has a role as a Papio hamadryas metabolite. It is a triacylglycerol 46:0 and a triacyl-sn-glycerol.	N/A
439276	The molecule is a glycerol 1-phosphate having unsubstituted hydroxy groups. It has a role as a human metabolite, a plant metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a glycerol 1-phosphate and a member of glycerol 1-phosphates. It derives from a glycerol. It is a conjugate acid of a sn-glycerol 1-phosphate(2-). It is an enantiomer of a sn-glycerol 1-phosphate.	N/A
89101936	The molecule is a member of the class of leukotrienes that is leukotriene B4 in which the terminal methyl group has undergone formal oxidation to the corresponding carboxylic acid. It has a role as a human blood serum metabolite and a human urinary metabolite. It is a leukotriene, an alpha,omega-dicarboxylic acid and a hydroxy carboxylic acid. It derives from a leukotriene B4. It is a conjugate acid of a 20-hydroxy-20-oxoleukotriene B4(2-).	N/A
17913	The molecule is a cyclic ketone that is 3,4-dihydronaphthalen-1(2H)-one substituted by hydroxy groups at positions 3, 6, and 8. It is a cyclic ketone, a beta-hydroxy ketone, a member of phenols and an aromatic ketone. It derives from a hydride of a tetralin.	N/A
443198	The molecule is a glycerol 1-phosphate having unsubstituted hydroxy groups. It has a role as a human metabolite, a plant metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a glycerol 1-phosphate and a member of sn-glycerol 3-phosphates. It derives from a glycerol. It is a conjugate acid of a sn-glycerol 3-phosphate(2-). It is an enantiomer of a sn-glycerol 1-phosphate.	N/A
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-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 cyanine dye, a tertiary amine, a member of quinolines and a benzothiazolium ion.	N/A
14019219	The molecule is a triterpene consisting of 2,6,10,15,19,23-hexamethyltetracosane having six double bonds at the 2-, 6-, 10-, 14-, 18- and 22-positions with (all-E)-configuration. It has a role as a human metabolite, a plant metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite.	N/A
86289995	The molecule is a very long-chain omega-6 fatty acid that is octacosanoic acid having five double bonds located at positions 10, 13, 16, 19 and 22 (the 10Z,13Z,16Z,19Z,22Z-isomer). It is an omega-6 fatty acid and an octacosatetraenoic acid. It is a conjugate acid of a (10Z,13Z,16Z,19Z,22Z)-octacosatetraenoate.	N/A
297	The molecule is a hydracid and a one-carbon compound. It is a conjugate acid of a tellurocyanate. It is a tautomer of an isotellurocyanic acid.	N/A
11256664	The molecule is a member of the class of benzimidazoles that is 9H-benzimidazole which is substituted by a 2-(2-carboxyphenoxy)ethyl group at position 1 and by a (phenyl group at position 5. A non-steroidal anti-inflammatory drug, it is used in the treatment of rheumatoid arthritis, osteoarthritis, and low back pain, as well as for postoperative pain and inflammation. Its activity is limited by side effects such as dizziness. It has a role as a non-steroidal anti-inflammatory drug, a cyclooxygenase 2 inhibitor, a non-narcotic analgesic, an antipyretic, a non-narcotic analgesic and a drug allergen. It is a member of benzimidazoles, an aromatic ether, a monocarboxylic acid and a member of phenols.	N/A
91828203	The molecule is a sulfonamide in which the nitrogen is the piperidinyl nitrogen of a 2-(pyridin-3-yl)piperidin-1-yl group and the sulfonyl sulfur carries a 4-acetamidophenyl substituent. It is a sulfonamide, a member of acetamides, a member of piperidines and a member of pyridines.	N/A
71312006	The molecule is a hydrochloride obtained by combining equimolar amounts of cyclizine and hydrogen chloride. It has a role as an antineoplastic agent, a tyrosine kinase inhibitor and an anticoronaviral agent. It contains a cyclizine.	N/A
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 secondary alcohol and a member of catechols.	N/A
363863	The molecule is an arene epoxide that is tetraphene which has undergone 1,2 addition of an oxygen atom to the double bond at the 5-6 position. It has a role as a mutagen. It is an arene epoxide and an organic heteropentacyclic compound. It derives from a hydride of a tetraphene.	N/A
12976	The molecule is a carbamate ester that is the methyl ester of urea. It has a role as a metabolite. It derives from a urea-1-carboxylic acid.	N/A
6115	The molecule is a phenylenediamine in which the two amino groups are ortho to each other. It has a role as a hydrogen donor. It derives from a hydride of a benzene.	N/A
131801203	The molecule is a fatty acyl-CoA(4) arising from deprotonation of phosphate and diphosphate functions of (9S,13S)-1a,1b-dinor-12-oxo-10,15-phytodienoyl-CoA; major species at pH 7.3. It is a conjugate base of a (9S,13S)-1a,1b-dinor-12-oxo-10,15-phytodienoyl-CoA.	N/A
28523	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-xylopyranosyl-(1->4)-beta-D-glucopyranosyl-(1->4)]-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 cyclic ketal. It derives from a (25S)-5beta-spirostan-3beta-ol.	N/A
18625119	The molecule is an unsaturated fatty acid anion that is the conjugate base of trans-2-dodecenoic acid obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an unsaturated fatty acid anion and a medium-chain fatty acid anion. It is a conjugate base of a trans-2-dodecenoic acid.	N/A
86289674	The molecule is a 1-phosphatidyl-1D-myo-inositol 5-phosphate(3-) arising from deprotonation of all three free phosphate OH groups of 1,2-dioctanoyl-sn-glycero-3-phospho-(1'-D-myo-inositol-5'-phosphate); major species at pH 7.3. It is a conjugate base of a 1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-5'-phosphate).	N/A
91972280	The molecule is an organophosphate oxoanion that is the trianion of archaeal dolichyl N-acetyl-alpha-D-glucosaminyl phosphate arising from deprotonation of both free OH groups of the phosphate. It is a conjugate base of an archaeal dolichyl N-acetyl-alpha-D-glucosaminyl phosphate.	N/A
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 benzoylacetic acid. It has a role as a metabolite and a mouse metabolite. It derives from a 3-oxo-3-phenylpropionic acid.	N/A
440121	The molecule is a non-proteinogenic L-alpha-amino acid that is L-lysine in which the methyl group is replaced by a (7R)-7-aminoheptyl group. It is a L-lysine derivative and a non-proteinogenic L-alpha-amino acid.	N/A
70788983	The molecule is an ammonium ion resulting from the protonation of the two tertiary amino groups of daclatasvir. The major species at pH 7.3. It is a conjugate acid of a daclatasvir.	N/A
86289268	The molecule is an 2,3-trans-enoyl 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 2,3-trans-enoyl CoA(4-) and a long-chain fatty acyl-CoA(4-). It is a conjugate base of a (2E,9Z)-hexadecadienoyl-CoA.	N/A
91846148	The molecule is a glycoside composed of three beta-D-galactosyl residues and one galactitol unit all joined via (1->6)-linkages. It is a glycoside and a tetrasaccharide. It derives from a galactitol.	N/A
5281396	The molecule is a furanocoumarin that is 6H-furo[3,2-g][1]benzopyran-7-one substituted by a hydroxy group at position 4, methyl groups at positions 2 and 3 (relatively trans configuration) and a 4-methyl-5-oxo-2,5-dihydrofuran-3-yl group at position 2. Isolated from the bark of Ochrocarpos punctatus, it exhibits cytotoxicity against the A2780 ovarian cancer cell line. It has a role as a metabolite and an antineoplastic agent. It is a furanocoumarin, a member of phenols and a tertiary alcohol.	N/A
98192	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.	N/A
46878578	The molecule is a nucleoside triphosphate(4-) obtained by global deprotonation of the triphosphate OH groups of XTP; major species present at pH 7.3. It is a conjugate base of a XTP(3-).	N/A
71581112	The molecule is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (7Z,10Z,13Z,16Z)-docosatetraenoyl-CoA. It is a polyunsaturated fatty acyl-CoA(4-), a 3-substituted propionyl-CoA(4-) and a (7Z,10Z,13Z,16Z)-docosatetraenoyl derivative. It is a conjugate base of a (7Z,10Z,13Z,16Z)-docosatetraenoyl-CoA.	N/A
5280625	The molecule is the 2-amino derivative of muconic acid. It has a role as a mouse metabolite. It derives from a muconic acid. It is a conjugate acid of a 2-aminomuconate(2-) and a 2-ammoniomuconate(1-).	N/A
146014737	The molecule is a tertiary ammonium ion resulting from the protonation of the tertiary amino group of noribogaine. It is a conjugate acid of a noribogaine.	N/A
65105	The molecule is the acetate ester of L-leucine. It has a role as a plant metabolite. It is an acetate ester and a L-leucine derivative.	N/A
71807	The molecule is a penicillin that is 6-aminopenicillanic acid in which one of the amino hydrogens is replaced by a 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]formyl group. It has a role as an antibacterial drug. It is a penicillin and a dichlorobenzene. It is a conjugate acid of a dicloxacillin(1-).	N/A
5610	The molecule is a primary amino compound that is 2-phenylethanamine substituted by a hydroxy group at position 3. It has a role as a human urinary metabolite and a neurotransmitter. It is a member of tyramines and a primary amino compound. It is a conjugate base of a m-tyraminium.	N/A
165491	The molecule is a nicotinic acid dinucleotide. It is a conjugate acid of a deamido-NAD(+). It is a tautomer of a deamido-NAD zwitterion.	N/A
5283850	The molecule is a bile acid that is 5beta-cholan-24-oic acid substituted by hydroxy groups at positions 3 and 12 respectively. It has a role as a human blood serum metabolite. It is a bile acid, a dihydroxy-5beta-cholanic acid and a C24-steroid. It is a conjugate acid of a deoxycholate.	N/A
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.	N/A
193349	The molecule is an extended quinone obtained by formal autoxidation of 2,3,6-trihydroxypyridine. It has a role as a biological pigment. It derives from a 2,3,6-trihydroxypyridine. It is a conjugate acid of a nicotine blue(2-).	N/A
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.	N/A
443356	The molecule is a monoterpenoid indole alkaloid with cytotoxic activity. It has a role as an antineoplastic agent and a metabolite. It is an alkaloid ester, a monoterpenoid indole alkaloid, a methyl ester and an organic heteropentacyclic compound. It is a conjugate base of a tabersoninium(1+).	N/A
13190	The molecule is an alkene that is tridecane carrying a double bond at position 2. It has a role as a metabolite.	N/A
126843486	The molecule is a steroidal acyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate functions of 3-oxodeoxycholoyl-CoA; major species at pH 7.3. It is a steroidal acyl-CoA(4-) and a 3-oxo bile acid CoA thioester(4-). It is a conjugate base of a 3-oxodeoxycholoyl-CoA.	N/A
45479628	The molecule is an organosulfate oxoanion obtained by deprotonation of the sulfo group of Watasenia luciferin. It is a conjugate base of a Watasenia luciferin.	N/A
86289774	The molecule is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 6-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-hydroxy fatty acid ascaroside. It derives from a 6-hydroxyhexanoic acid. It is a conjugate acid of an oscr#12(1-).	N/A
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. It is an enantiomer of a (R,R)-bis(3-oleoylglycero)-3-phosphate(1-).	N/A
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.	N/A
86289229	The molecule is a 2,3-diacyl-sn-glycerol in which both the 2- and 3-acyl groups are specified as hexanoyl. It is a 2,3-diacyl-sn-glycerol and a hexanoate ester.	N/A
14982	The molecule is a triterpenoid saponin with 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 pentacyclic triterpenoid, a triterpenoid saponin and a carboxylic ester. It derives from a hydride of an oleanane.	N/A
25112180	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 monoterpenoid indole alkaloid, an organic heterohexacyclic compound, a methyl ester, an aromatic ether and a tertiary amino compound.	N/A
68352	The molecule is a member of the class of pyrans that is pyran substituted by an oxo group at position 2. It has a role as a plant metabolite.	N/A
231285	The molecule is a member of the class of ureas that is urea substituted by a methyl group at position 1 and a 3-methylpentyl group at position 3. It is a member of ureas and a monocarboxylic acid amide.	N/A
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.	N/A
4543	The molecule is an organic tricyclic compound. It has a role as an antidepressant. It derives from a hydride of a dibenzo[a,d][7]annulene.	N/A
145343771	The molecule is a tripeptide composed of glycine, L-phenylalanine and L-proline joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a glycine, a L-phenylalanine and a L-proline.	N/A
10635	The molecule is a 17beta-hydroxyandrostan-3-one that has beta- configuration at position 5. It is a metabolite of testosterone. It has a role as an androgen, a mouse metabolite, a vasodilator agent and a human metabolite. It is a 17beta-hydroxyandrostan-3-one and a 3-oxo-5beta-steroid.	N/A
56927840	The molecule is a nucleoside that is one of the homologues in the mixture that is tunicamycin, characterised by a pentadec-2-enoyl fatty acyl substituent on the amino group of the tunicamine moiety. It has a role as an antimicrobial agent.	N/A
164739	The molecule is a member of the class of phenylethanolamines that is 2-amino-1-phenylethanol substituted by a methyl group at position 2 and a phenolic hydroxy group at position 1. A sympathomimetic agent, it is used in the treatment of hypotension. It has a role as an alpha-adrenergic agonist, a sympathomimetic agent and a vasoconstrictor agent.	N/A
118797957	The molecule is an L-asparagine derivative that is the ester obtained by formal condensation of the 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.	N/A
4183249	The molecule is an acyl monophosphate(2-) that is the dianion of acetyl dihydrogen phosphate arising from deprotonation of both OH groups of the phosphate. It has a role as an epitope, a phosphoantigen, a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an acetyl dihydrogen phosphate.	N/A
3350112	The molecule is an imidazoquinoline that is 1,3-dihydro-2H-imidazo[4,5-c]quinolin-2-one which is substituted at positions 1, 3, and 8 by by p-chlorobenzyl, pyridin-4-ylmethyl, and methyl groups, respectively. A potent and specific inhibitor of Target Of Rapamycin Complex 2 (TORC2). It has a role as a protein kinase inhibitor. It is an imidazoquinoline, a member of monochlorobenzenes, a member of pyridines and a member of phenylureas.	N/A
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-).	N/A
119058181	The molecule is an (omega-1)-hydroxy fatty acid that is (5Z,8Z,11Z)-icosatrienoic acid in which the 3-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a long-chain fatty acid, a polyunsaturated fatty acid and a hydroxyoctadecatrienoic acid. It derives from an all-cis-icosa-5,8,11,14-trienoic acid.	N/A
75606	The molecule is a 1,5-dicarboxylic acid compound having a 3-formamido substituent. It is a dicarboxylic acid and a member of formamides. It derives from a glutaric acid.	N/A
86289232	The molecule is an alpha-amino-acid cation obtained by deprotonation of the carboxy group and protonation of the amino groups of (3S)-3-hydroxy-L-lysine: major species at pH 7.3. It is a conjugate acid of a (3S)-3-hydroxy-L-lysine.	N/A
3748644	The molecule is a dicarboxylic acid monoanion resulting from the removal of a proton from one of the carboxylic acid groups of oxaloacetic acid. It is a conjugate base of an oxaloacetic acid. It is a conjugate acid of an oxaloacetate(2-).	N/A
135398593	The molecule is a coformycin that is dehydrocoformycin with the hydroxy group at position 2 replaced with a hydrogen. It derives from a dehydrocoformycin.	N/A
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-(9Z)-octadecenoyl-sn-glycero-3-phosphate. It is a conjugate base of a 1-icosanoyl-2-(9Z)-octadecenoyl-sn-glycero-3-phosphate.	N/A
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.	N/A
46906086	The molecule is an amino trisaccharide consisting of alpha-L-fucopyranosyl, 2-acetamido-2-deoxy-beta-D-glucopyranosyl and D-galactopyanosyl residues joined together in sequence by (1->3) and (1->2) glycosidic linkages. It is an amino trisaccharide and a member of acetamides. It derives from an alpha-L-Fucp-(1->3)-beta-D-GlcpNAc.	N/A
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-).	N/A
165007	The molecule is the open chain form of D-fructose 6-phosphate. It derives from a D-fructose. It is a conjugate acid of a D-fructose 6-phosphate(2-).	N/A
54586126	The molecule is a triterpenoid saponin that is 3,16,28-trihydroxyolean-12-en-22-yl (2Z)-2-methylbut-2-enoate attached to a tetrasaccharide residue 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 triterpenoid saponin, a pentacyclic triterpenoid, a tetrasaccharide derivative and a beta-D-glucosiduronic acid. It derives from an angelic acid. It derives from a hydride of an oleanane.	N/A
49852289	The molecule is a non-proteinogenic L-amino acid that is N-acetyl-D-glucosamine linked via an alpha glycosidic bond to the O at position 3 of L-serine. It is a L-serine derivative and a non-proteinogenic L-alpha-amino acid.	N/A
132472323	The molecule is a docosanoid that is (8E,10E,12Z,16Z,19Z)-docosapentaenoic acid carrying two hydroxy substituents at positions 7R and 14S. An intermediate of specialised proresolving mediators. It has a role as an anti-inflammatory agent and a human xenobiotic metabolite. It is a secondary allylic alcohol, a docosanoid, a hydroxy polyunsaturated fatty acid and a long-chain fatty acid. It is a conjugate acid of a (7R,14S)-dihydroxy-(8E,10E,12Z,16Z,19Z)-docosapentaenoate.	N/A
123953	The molecule is a NAD(P)(+) and a NADP. It has a role as a fundamental metabolite and a cofactor. It is a conjugate acid of a NADP zwitterion and a NADP(3-).	N/A
139600843	The molecule is a carbohydrate acid derivative anion resulting from the deprotonation of the carboxy group of alpha-Neu5Ac-(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. The major species at pH 7.3. It is a monocarboxylic acid anion and a carbohydrate acid derivative anion. It is a conjugate base of an alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fuc	N/A
91850668	The molecule is a linear amino trisaccharide consisting of beta-D-glucose at the reducing end having an N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl group attached at the 4-position. It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide.	N/A
51040899	The molecule is a trihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7 and 4' and prenyl groups at positions 6, 8 and 3'. Isolated from the roots of Lespedeza floribunda, it acts as a melanin synthesis inhibitor. It has a role as a metabolite and a melanin synthesis inhibitor. It is a member of dihydroflavonols, a tetrahydroxyflavanone, a secondary alpha-hydroxy ketone and a member of 4'-hydroxyflavanones. It derives from a (2S)-flavanone.	N/A
44260124	The molecule is a sphingomyelin d18:1 in which the N-acyl group is specified as eicosanoyl It has a role as a mouse metabolite. It is a sphingomyelin d18:1 and a sphingomyelin 38:1. It derives from an icosanoic acid.	N/A
50909879	The molecule is a tetrasaccharide derivative comprising alpha-D-Galp-(1->3)-alpha-D-Glcp-(1->3)-alpha-L-Rhap-(1->3)-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.	N/A
10393333	The molecule is a guaiane sesquiterpenoid that is 1,5-cis-guaiane substituted by hydroxy groups at positions 4, 6, 7 and 10. It is isolated from the rhizomes of Alisma orientale and exhibits antihepatitis B activity. It has a role as a metabolite and an anti-HBV agent. It is a guaiane sesquiterpenoid, a gamma-lactone, a secondary alcohol, a tertiary alcohol and an enoate ester.	N/A
592814	The molecule is a cyclic ketone that is dihydropyrimidine-2,4(1H,3H)-dione substituted by an oxo group at position 5. It is a metabolite of diazinon. It has a role as a marine xenobiotic metabolite. It is a cyclic ketone and a dioxopyrimidine.	N/A
6437	The molecule is a 3beta-hydroxy steroid, a 5beta-hydroxy steroid, an 11alpha-hydroxy steroid and a 14beta-hydroxy steroid. It derives from a hydride of a 5beta-cardanolide.	N/A
121596240	The molecule is a steroidal acyl-CoA(4-) oxoanion obtained by deprotonation of the phosphate and diphosphate OH groups of 7beta-hydroxy-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 an enantiomer of a 7alpha-hydroxy-3-oxochol-4-en-24-oyl-CoA(4-).	N/A
10944473	The molecule is a member of the class of furofurans that is tetrahydrofuro[3,4-b]furan-2,4-dione substituted at positions 3 and 6 by methyl and butyl groups respectively (the 3R,3aR,6S,6aS-stereoisomer). It has a role as a fungal metabolite. It is a furofuran and a gamma-lactone.	N/A
6439889	The molecule is a fatty acid methyl ester resulting from the formal condensation of the carboxy group of stearidonic acid with methanol. It has a role as a plant metabolite. It derives from an octadeca-6,9,12,15-tetraenoic acid.	N/A
72193767	The molecule is a 2,3-trans-enoyl(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.	N/A
70680267	The molecule is a tertiary amino compound that is (S,S)-tetrahydro-1H,3H-pyrano[4,3-c]quinoline, substituted at position 5 by a 1-naphthylcarbonyl group and at position 8 by a cyclopropyl group. It has a role as an anti-inflammatory agent, an antineoplastic agent and a dopaminergic antagonist. It is a tertiary amino compound, a member of phenols and a tertiary alcohol.	N/A
10205431	The molecule is an organic heterotricyclic compound that is 1H,10H-pyrano[4,3-c]isochromene-7-carbaldehyde substituted by hydroxy groups at positions 9 and 10, 2-methylpropanoyl groups at positions 2 and 12 and a 2-methylpropanoyl 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 polyketide, a polyphenol, a delta-lactone, a cyclic ether, an aromatic ketone, an arenecarbaldehyde and an organic heterotricyclic compound.	N/A
124202377	The molecule is a peptide anion obtained by deprotonation of both carboxy groups and protonation of the glutamyl amino group of S-(1,4-dihydroxy-3-mercaptophenyl)glutathione; major species at pH 7.3. It is a conjugate base of a S-(1,4-dihydroxy-3-mercaptophenyl)glutathione.	N/A
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 octadecanoyl. A constituent of natural ganglioside GM2. It has a role as an antigen. It is a N-acetyl-beta-D-galactosaminyl-(1->4)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-N-acylsphingosine and a sialotriaosylcer	N/A
91972225	The molecule is a C80 alpha-mycolate having a C54 meromycolic chain with two cis cyclopropyl functions and a saturated C26 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-20-2-[10-(2-octadecylcyclopropyl)decyl]cyclopropylicosyl]hexacosanoic acid.	N/A
77797	The molecule is a sulfonamide that is the N-methyl derivative of perfluorooctane sulfonamidoacetic acid. It has a role as a xenobiotic and an environmental contaminant. It is an organofluorine compound, a monocarboxylic acid and a sulfonamide.	N/A
49852370	The molecule is an amino trisaccharide consisting of an alpha-Gal residue at the non-reducing end linked (1->4) to a beta-GalNAc residue which is in turn linked (1->4) to alpha-Gal. It is an amino trisaccharide and a galactosamine oligosaccharide.	N/A
6604385	The molecule is a 1-[2,6-dichloro-4-(2,4-dichlorophenyl)-2-[4-(phenylsulfanyl)benzyl]oxyethyl]imidazole that is the (R)-enantiomer of fenticonazole. It is a conjugate base of a (R)-fenticonazole(1+). It is an enantiomer of a (S)-fenticonazole.	N/A
11058078	The molecule is a disaccharide consisting of beta-D-galactose linked via a (1->4)-glycosidic bond to N-acetyl-D-glucosamine. It is a glucosamine oligosaccharide and a member of lactosamines.	N/A
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 has a role as a human urinary metabolite. It is a N-acylglycinate and a monocarboxylic acid anion. It is a conjugate base of a N-isovalerylglycine.	N/A
10455148	The molecule is an organic disulfide and a glutathione derivative. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a glutathione disulfide(2-).	N/A
124693	The molecule is a member of the class of pyrrolopyridines that is 2-amino-5-(hydroxymethyl)pyrrolo[2,3-b]pyridine-3,6-dione carrying additional 2-hydroxyethyl, hydroxy and methyl substituents at positions 2, 4 and 8 respectively. A fungicide for the control of 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 pyrrolopyridine, a primary alcohol, a secondary amino compound, a tertiary amino compound, a member of hydroxylamines and a pyrrolopyridine.	N/A
6603933	The molecule is an L-alpha-amino acid compound having methylselanylmethyl as the side-chain. It has a role as an antineoplastic agent. It is a Se-methylselenocysteine, a non-proteinogenic L-alpha-amino acid and a L-selenocysteine derivative. It is a conjugate base of a Se-methyl-L-selenocysteinium. It is a conjugate acid of a Se-methyl-L-selenocysteinate. It is an enantiomer of a Se-methyl-D-selenocysteine. It is a tautomer of a Se-methyl-L-selenocysteine zwitterion.	N/A
5362457	The molecule is a morphinane alkaloid that is morphine bearing two acetyl substituents on the O-3 and O-6 positions. As with other opioids, heroin is used as both an analgesic and a recreational drug. Frequent and regular administration is associated with tolerance and physical dependence, which may develop into addiction. Its use includes treatment for acute pain, such as in severe physical trauma, myocardial infarction, post-surgical pain, and chronic pain, including end-stage cancer and other terminal illnesses. It has a role as an opioid analgesic, a mu-opioid receptor agonist and a prodrug. It derives from a morphine.	N/A
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.	N/A
70678659	The molecule is an inositol phosphomannosylinositol phosphophytoceramide(2-) having a 2-hydroxyhexacosanoyl group attached to the ceramide nitrogen. 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-26:0).	N/A
176155	The molecule is a member of the class of imidazoles carrying 4-pyridyl, 4-fluorophenyl and 2-methylsulfophenyl substituents at positions 2, 4 and 5 respectively. It has a role as a cyclooxygenase 2 inhibitor and a non-steroidal anti-inflammatory drug. It is a member of pyridines, a member of imidazoles, a member of monofluorobenzenes, a sulfone and a member of pyridines.	N/A
129626675	The molecule is a CDP-sugar having D-ribulose as the sugar component with the CDP moiety attached at position 5. It is a CDP-sugar and a secondary alpha-hydroxy ketone. It derives from a D-ribulose. It is a conjugate acid of a CDP-D-ribulose(2-).	N/A
49852452	The molecule is a dimeric branched amino tetrasaccharide consisting of 6-O-sulfo-beta-D-glucosyl-(1->3)-N-acetyl-beta-D-galactosamine, having a further 6-O-sulfo-beta-D-glucosyl-(1->3)-N-acetyl-beta-D-galactosaminyl moiety attached at the 6-position of the galactosamine. It is an oligosaccharide sulfate and an amino tetrasaccharide. It is a conjugate base of a 6-O-sulfonato-beta-D-glucosyl-(1->3)-[6-O-sulfonato-beta-D-glucosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->6)]-N-acetyl-beta-	N/A
92136151	The molecule is an acyl-CoA(4-) that is the tetraanion of 1,2-epoxy-1,2-dihydrophenyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a 1,2-epoxy-1,2-dihydrophenyl-CoA.	N/A
91861847	The molecule is a branched trisaccharidethat is alpha-L-fucopyranosyl-(1->2)-beta-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)-beta-D-Glcp.	N/A
95715	The molecule is a member of the class of 1,4-benzoquinones that is 1,4-benzoquinone in which three of the ring hydrogens are replaced by aziridin-1-yl groups. It has a role as an alkylating agent and an antineoplastic agent. It is a member of aziridines and a member of 1,4-benzoquinones.	N/A
439886	The molecule is a 6-hydroxynicotine. It derives from a (S)-nicotine. It is a conjugate base of a (S)-6-hydroxynicotinium(1+). It is an enantiomer of a (R)-6-hydroxynicotine.	N/A
6917864	The molecule is a steroid acid comprising (20R)-20-hydroxypregn-4-en-3-one having a carboxymethyl group attached to the 20-hydroxy function. It is a 3-oxo-Delta(4) steroid, a steroid acid and a monocarboxylic acid.	N/A
24798742	The molecule is a member of the class of imidazoles that is 1H-imidazole which is substituted by a 2,6-dichloro-4-(pyrimidin-2-yl)phenyl group at position 1. It is a member of imidazoles, a dichlorobenzene and a member of pyrimidines.	N/A
56601654	The molecule is a triterpenoid saponin that is (3beta,16alpha)-13,28-epoxyoleanane-3,16,30-triol with a beta-D-Glcp-(1->2)-[beta-D-Glcp-(1->4)]-alpha-L-Arap moiety attached to position 3 by a glycosidic linkage. It is isolated from Ardisia japonica and exhibits anticancer properties. It has a role as an antineoplastic agent and a plant metabolite. It is 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-3,16,30-triol. It derives from a hydride of an oleanane.	N/A
5284466	The molecule is a metal chloride salt with a Li(+) counterion. It has a role as an antimanic drug. It is an inorganic chloride and a lithium salt.	N/A
6426909	The molecule is an organic heteropentacyclic compound that is coronaridine in which the hydrogen of the indole moiety that is para- to the indole nitrogen has been replaced by a methyl group. It has a role as a plant metabolite and a phytoestrogen. It is an organic heteropentacyclic compound, a monoterpenoid indole alkaloid, a methyl ester, a tertiary amino compound, a secondary amino compound and an alkaloid ester. It derives from a (-)-coronaridine. It is a conjugate base of a 10-formyltetrahydrocoronaridine(1+).	N/A
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 3E 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, a tyrosine kinase inhibitor and an antimicrobial agent. It is a polyphenol and a butenolide.	N/A
25201390	The molecule is a 1-acyl-2-tetradecanoyl-sn-glycero-3-phosphate(2-) in which the 1-acyl group is specified as hexadecanoyl (palmitoyl); major species at pH 7.3. It is a conjugate base of a 1-hexadecanoyl-2-tetradecanoyl-sn-glycero-3-phosphate.	N/A
8501	The molecule is a chlorobenzoic acid carrying chloro substituents at positions 3 and 4. It is a conjugate acid of a 3,4-dichlorobenzoate.	N/A
126843490	The molecule is a steroidal acyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate functions of 3-oxodeoxycholoyl-CoA; major species at pH 7.3. It is a steroidal acyl-CoA(4-) and a 3-oxo bile acid CoA thioester(4-). It is a conjugate base of a 3-oxodeoxycholoyl-CoA.	N/A
91859343	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 GD2. It is an amino pentasaccharide, an amino oligosaccharide and a beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-D-Glc.	N/A
5283159	The molecule is an icosatetraenoic acid in which the four double bonds are located at positions 5, 8, 10 and 12 (the 5Z,8Z,10E,12E-isomer).	N/A
14213975	The molecule is a member of the class of furanocoumarins that is furo[3,2-g]chromen-7-one, bearing additional tert-butyl and hydroxy substituents at positions 2 and 3 respectively. It has a role as a plant metabolite. It is a furanocoumarin, a lactone and a cyclic ketone.	N/A
17754024	The molecule is a 2,3-dihydro-3-hydroxyanthranilic acid in which both stereocentres have S-configuration. It is an enantiomer of a (2R,3R)-2,3-dihydro-3-hydroxyanthranilic acid. It is a tautomer of a (2S,3R)-2,3-dihydro-3-hydroxyanthranilic acid zwitterion.	N/A
44602409	The molecule is a monocarboxylic acid anion resulting from the deprotonation of the sulfonamide nitrogen of (S)-tosufloxacin. It is a conjugate base of a (S)-tosufloxacin. It is an enantiomer of a (R)-tosufloxacin(1-).	N/A
10176229	The molecule is a member of the class of 1,4-benzoquinones that is p-benzoquinone substituted at position 2 by a methyl group and at position 5 by a 3-oxobutyl group. It has a role as a bacterial metabolite. It is a tertiary alcohol and a member of 1,4-benzoquinones.	N/A
196730	The molecule is a tetracenomycin that is 1-methyl-11-oxo-6,11-dihydrotetracene-2-carboxylic acid bearing four hydroxy substituents at positions 3, 8, 10 and 12. It is a tetracenomycin, a hydroxy monocarboxylic acid and a member of phenols. It is a conjugate acid of a tetracenomycin F1(1-).	N/A
40469168	The molecule is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of scutellarin. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a scutellarin.	N/A
447213	The molecule is the (S)-enantiomer of 3-phenylpropanol. It is a 3-phenylpropanol and a primary amino compound. It is an enantiomer of a (R)-3-phenylpropanol.	N/A
654	The molecule is a trialkyl phosphate that is the trimethyl ester of phosphoric acid. It has a role as an insect attractant.	N/A
78319901	The molecule is a member of the class of pyridopyrimidines that is an mTOR inhibitor and shows anti-tumour properties. It has a role as a mTOR inhibitor and an antineoplastic agent. It is a member of morpholines, a pyridopyrimidine, a monomethoxybenzene, a tertiary amino compound and a member of benzyl alcohols.	N/A
70679179	The molecule is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 17 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.	N/A
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 (17Z,20Z,23Z,26Z)-dotriacontatetraenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a (17Z,20Z,23Z,26Z)-dotriacontatetraenoic acid. It is a conjugate acid of a (17Z,20Z,23Z,26Z)-dotriacontatetraenoyl-CoA(4-).	N/A
21635054	The molecule is an organic cation that is the conjugate acid of cocaine formed 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 cocaine.	N/A
516951	The molecule is a potassium salt of metaphosphoric acid. It has a role as a fertilizer, a buffer, a food emulsifier, a raising agent and a sequestrant. It is an inorganic phosphate and a potassium salt. It contains a trioxidophosphate(1-).	N/A
118797923	The molecule is a 1-phosphatidyl-1D-myo-inositol in which the phosphatidyl acyl groups at positions 1 and 2 are specified as (8Z,11Z,14Z)-icosatrienoyl and hexadecanoyl respectively. It has a role as a human metabolite. It derives from a hexadecanoic acid and an all-cis-icosa-8,11,14-trienoic acid.	N/A
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.	N/A
52951892	The molecule is a limonoid that is 17-epiazadiradione substituted by a hydroxy group at position 17. Isolated from Azadirachta indica, it exhibits antineoplastic activity. It has a role as a metabolite, a plant metabolite and an antineoplastic agent. 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.	N/A
131708343	The molecule is an N-jasmonyl-L-alpha-amino acid obtained by formal condensation of the carboxy group of N-[(3R)-jasmonyl]-L-isoleucine with the amino group of (2S,3R)-jasmonic acid. It has a role as a Brassica napus metabolite. It is a N-jasmonyl-L-alpha-amino acid and a N-[(3R)-jasmonyl]-L-isoleucine. It derives from a N-[(3R)-jasmonyl]-L-isoleucine.	N/A
9832292	The molecule is a fumarate salt prepared from arformoterol by reaction of one molecule of fumaric acid for every two molecules of arformoterol. It has a role as a beta-adrenergic agonist and a bronchodilator agent. It contains an arformoterol(1+). It is an enantiomer of a (S,S)-formoterol fumarate.	N/A
637568	The molecule is a dieter obtained by the formal condensation of fumaric acid with methanol. It has a role as a metabolite. It derives from a fumaric acid.	N/A
91825739	The molecule is an 3-hydroxy-fatty acyl-CoA(4-) oxanion arising from 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.	N/A
6928499	The molecule is a monocarboxylic acid anion that is the conjugate base of N-acetyl-L-alpha-phenylglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a N-acyl-L-alpha-amino acid anion and a monocarboxylic acid anion. It is a conjugate base of a N-acetyl-L-alpha-phenylglycine.	N/A
52931145	The molecule is a N-octadecenolsphingosine-1-phosphocholine in which the acyl group specified is 9Z-octadecenoyl. It has a role as a mouse metabolite. It derives from an oleic acid.	N/A
86278053	The molecule is a quaternary ammonium ion that is (S)-N-methylcanadine in which the hydrogen at position 14 is substituted by a hydroxy group. It has a role as a plant metabolite. It is a quaternary ammonium ion, an organic heteropentacyclic compound, a cyclic acetal, an organic hydroxy compound and an alkaloid. It derives from a (S)-N-methylcanadine.	N/A
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.	N/A
3378093	The molecule is a member of the class of pyrazoles that is an immunomodulator used for treatment of rheumatoid arthritis, Crohn's disease and psoriasis. It has a role as an immunomodulator and an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of morpholines, a member of pyrazoles, a member of naphthalenes, a member of ureas and an aromatic ether.	N/A
5282161	The molecule is conjugate base of pelargonidin 3-O-(6-O-caffeoyl-beta-D-glucoside) 5-O-beta-D-glucoside. It is a conjugate base of a pelargonidin 3-O-(6-O-caffeoyl-beta-D-glucoside) 5-O-beta-D-glucoside.	N/A
70678630	The molecule is the alpha-amino-acid cation formed from carboxyspermidine by zwitterion formation between the carboxy and alpha-amino groups and protonation of the nitrogen atoms at positions 5 and 10; the major structure of carboxyspermidine at pH 7.3. It is a conjugate acid of a carboxyspermidine.	N/A
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 N-acylglycinate and a N-(fatty acyl)-glycine(1-). It is a conjugate base of a N-hexacosanoylglycine.	N/A
3406	The molecule is a member of the class of pyrazoles that is 1H-pyrazole which is substituted by methyl groups at positions 3 and 4.	N/A
5362065	The molecule is a cephalosporin compound having 7beta-2-(2-amino-thiazol-4-yl)-2-[(Z)-hydroxyimino]-acetylamino- and 3-vinyl side groups. It has a role as an antibacterial drug. It is a cephalosporin and a ketoxime.	N/A
132282507	The molecule is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#1, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#1.	N/A
24778485	The molecule is a 1-monoglyceride resulting from the condensation of the carboxy group of prostaglandin F2alpha with the 1-hydroxy group of glycerol. It has a role as a human metabolite. It is a prostaglandins Falpha, a 1-monoglyceride and a secondary allylic alcohol. It derives from a prostaglandin F2alpha.	N/A
132282499	The molecule is a monocarboxylic acid 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.	N/A
6992022	The molecule is a polyanionic polymer obtained by global deprotonation of the carboxy groups of pectin. It has a role as a plant metabolite. It is a conjugate base of a pectin.	N/A
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-13(3+).	N/A
9839519	The molecule is a fatty acid ester obtained by the formal condensation of the hydroxy group of trans-4-coumaric acid with the carboxy group of hexanoic acid. It is a fatty acid ester and a monomethoxybenzene. It derives from a trans-4-coumaric acid and a hexanoic acid.	N/A
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-farnesyl diphosphate. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 2-trans,6-trans-farnesyl diphosphate.	N/A
23656876	The molecule is an N-sulfonylurea obtained by formal condensation of [(3-methylphenyl)amino]pyridine-3-sulfonic acid with the free amino group of N-isopropylurea. 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 N-sulfonylurea, an aminopyridine and a secondary amino compound. It derives from a 4-aminopyridine.	N/A
70678703	The molecule is a extended flavonoid that is 6H,7H-chromeno[4,3-b]chromen-7-one which is substituted by a 2-methylprop-1-en-1-yl group at position 6, a 3-methylbut-2-en-1-yl group at position 11, and hydroxy groups at positions 3, 8, and 10. It is found in the bark of Morus species and has been reported to protect human neuronal cells derived from the human neuroblastoma SH-SY5Y cell line. It has a role as a protective agent and a plant metabolite. It is an organic heterotetracyclic compound, a polyphenol, a chromenochromene, an extended flavonoid and a cyclic ketone.	N/A
123131535	The molecule is an L-polyhomomethionine zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-hexahomomethionine; major species at pH 7.3. It is a L-polyhomomethionine zwitterion and a tetrahomomethionine zwitterion. It is a tautomer of a L-hexahomomethionine.	N/A
23462646	The molecule is an acetylenic fatty acid anion and the conjugate base of propynoic acid, arising from deprotonation of the carboxylic acid group. It is a monocarboxylic acid anion, an acetylenic fatty acid anion and a short-chain fatty acid anion. It is a conjugate base of a propynoic acid.	N/A
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 oleic acid and an all-cis-5,8,11,14,17-icosapentaenoic acid.	N/A
54692919	The molecule is a 3,4-dihydroxy-5-polyprenylbenzoate in which the polyprenyl chain contains 7 prenyl units; major species at pH 7.3. It is a conjugate base of a 3,4-dihydroxy-5-all-trans-heptaprenylbenzoic acid.	N/A
25886395	The molecule is a thromboxane anion that is the conjugate base of thromboxane B2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a thromboxane B2.	N/A
91825600	The molecule is zwitterionic form of beta-L-glutamine having an anionic carboxy group and a cationic amino group; major species at pH 7.3. It is a tautomer of a beta-L-glutamine.	N/A
122198259	The molecule is a polyunsaturated fatty acid anion that is the conjugate base of resolvin E2, 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 polyunsaturated fatty acid anion and an icosanoid anion. It is a conjugate base of a resolvin E2.	N/A
118796935	The molecule is a cyclitol phosphate that is validamine carrying a single monophosphate substituent at position 7'. It has a role as a bacterial metabolite. It is an amino cyclitol, a cyclitol phosphate and a secondary amino compound. It is a conjugate acid of a validamine 7'-phosphate(1-).	N/A
785072	The molecule is a monocarboxylic acid that consists of acrylic acid bearing a cyano substituent. It derives from an acrylic acid. It is a conjugate acid of a cyanoacrylate.	N/A
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)-hexadecadienoic acid. It is an unsaturated fatty acyl-CoA and a long-chain fatty acyl-CoA. It derives from a (9Z,12Z)-hexadecadienoic acid. It is a conjugate acid of a (9Z,12Z)-hexadecadienoyl-CoA(4-).	N/A
45480652	The molecule is a 1-(5-phospho-D-ribosyl)-ATP(6-) in which the 5-phospho-D-ribosyl residue has beta-configuration at the anomeric centre. It is a conjugate base of a 1-(5-phospho-beta-D-ribosyl)-ATP.	N/A
118796879	The molecule is a hydroxydocosahexaenoate that is the conjugate base of (4Z,7Z,10Z,12E,14S,16Z,19Z)-14-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,12E,14S,16Z,19Z)-14-hydroxydocosahexaenoic acid.	N/A
442621	The molecule is a trimethoxyflavone that is quercetin in which the hydroxy groups at positions 3, 4' and 7 have been replaced by methoxy groups. It has a role as a plant metabolite. It is a dihydroxyflavone and a trimethoxyflavone. It derives from a quercetin. It is a conjugate acid of a 3',5-dihydroxy-3,4',7-trimethoxyflavone(1-).	N/A
10236	The molecule is a ketone hydrate that is naphthalene-1,2,3,4-tetrone in which water has been added to the keto groups at positions 2 and 3. It has been used as an antiviral agent in nasal ointment. It has a role as an antipsoriatic, an antibacterial agent and a topoisomerase inhibitor. It is a member of tetralins and a ketone hydrate. It derives from a naphthalene-1,2,3,4-tetrone.	N/A
16062700	The molecule is an amino trisaccharide consisting of beta-D-galactopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose and D-galactopyranose residues joined in sequence by (1->3) glycosidic bonds. It is an oligosaccharide, an amino trisaccharide and a member of acetamides. It derives from a beta-D-GlcpNAc-(1->3)-D-Galp and a beta-D-Galp-(1->3)-beta-D-GlcpNAc.	N/A
91972223	The molecule is a C76 alpha-mycolate having a C50 meromycolic chain and a saturated C26 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-16-2-[10-(2-octadecylcyclopropyl)decyl]cyclopropylhexadecyl]hexacosanoic acid.	N/A
152657	The molecule is the L-enantiomer of the amino acid histidine. It has a role as a nutraceutical, a micronutrient, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a human metabolite, an algal metabolite and a mouse metabolite. It is a proteinogenic amino acid, a histidine and a L-alpha-amino acid. It is a conjugate base of a L-histidinium(1+). It is a conjugate acid of a L-histidinate(1-). It is an enantiomer of a D-histidine. It is a tautomer of a L-histidine zwitterion.	N/A
3033895	The molecule is an iminium betaine that is the conjugate base of ent-Photinus luciferin, obtained by deprotonation of the enolic hydroxy group. It is a conjugate base of an ent-Photinus luciferin. It is a conjugate acid of an ent-Photinus luciferin(1-).	N/A
56597213	The molecule is a monomethoxybenzene that is 2-methoxyphenol substituted by a 3-(2-hydroxy-4-methoxyphenyl)propyl group at position 4. Isolated from the stems of Combretum griffithii, it exhibits anticancer activity. It has a role as a metabolite, an antimycobacterial drug, an antineoplastic agent and a plant metabolite.	N/A
102571770	The molecule is a HPETE anion obtained by deprotonation of the carboxy group of 5-HPETE. It is a HPETE anion and a 5-HPETE(1-). It is a conjugate base of a 5-HPETE.	N/A
7084	The molecule is an organic cation that is phenothiazin-5-ium substituted by amino and methylamino groups at positions 3 and 7 respectively. The chloride salt is the histological dye 'azure C'.	N/A
122724	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.	N/A
1136	The molecule is a 1,3-thiazole in which the only substituent is a 2-hydroxyethyl group at position 5. It is a member of 1,3-thiazoles and a primary alcohol. It derives from a hydride of a thiazole.	N/A
53356709	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.	N/A
129626681	The molecule is an aza-steroid that is 17-oxoestra-1,3,5(10)-triene-3-carboxylate substituted by a methyl group at position 17. It is a metabolite of the drug estrone. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a 17-oxo steroid, a 3-oxo-Delta(1) steroid, a steroid acid anion and a steroid aldehyde. It derives from a hydride of an estrane.	N/A
424	The molecule is an alpha-amino acid in which one of the hydrogens attached to the alpha-carbon of glycine is substituted by a 2-amino-2-oxoethyl group. It has a role as a Daphnia magna metabolite and an algal metabolite. It is an alpha-amino acid, a dicarboxylic acid monoamide and a polar amino acid. It contains a 2-amino-2-oxoethyl group. It is a conjugate base of an asparaginium. It is a conjugate acid of an asparaginate.	N/A
70698213	The molecule is a tirucallane triterpenoid that is (13alpha,14beta,17alpha,20S,23S)-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 cyclic terpene ketone, a tirucallane triterpenoid and a member of oxolanes.	N/A
91972198	The molecule is a lipid A where the free primary hydroxy group of lipid A has a branched nonasaccharide attached. It is a member of lipid As and a dodecanoate ester. It is a conjugate acid of a galactosyl-(glucosyl)3-(heptosyl)3-(KDO)2-lipid A-bisphosphate(10-).	N/A
39800	The molecule is a 1,2-thiazole that is 4-isothiazolin-3-one bearing a methyl group on the nitrogen atom and a thioxo group at position 2. It is a powerful biocide and preservative and is the major active ingredient in the commercial product Kathon(TM). It has a role as an antimicrobial agent, a xenobiotic and an environmental contaminant. It is a member of 1,2-thiazoles and an organosulfur compound. It derives from a methylisothiazolinone.	N/A
5487785	The molecule is a methoxyisoflavone that is isoflavone substituted by methoxy groups at positions 6 and 7 and hydroxy groups at positions 5, 7 and 4' respectively. It has a role as a plant metabolite. It is a member of 7-hydroxyisoflavones and a methoxyisoflavone. It derives from an isoflavone.	N/A
448825	The molecule is a 2,3-dihydro-3-hydroxyanthranilic acid in which both stereocentres have 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.	N/A
7058168	The molecule is a nucleoside triphosphate(4-) obtained by global deprotonation of the triphosphate OH groups of uridine 5'-triphosphate; 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.	N/A
90658768	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 (9Z,12R)-12-hydroxyoctadeca-9,12-dienoic acid. It is a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (9Z,12R)-12-hydroxyoctadeca-9,12-dienoyl-CoA(4-).	N/A
16722131	The molecule is an organochlorine insecticide, an organochlorine acaricide and an organofluorine insecticide. It has a role as a pyrethroid ester insecticide and a pyrethroid ester acaricide. It derives from a chrysanthemic acid.	N/A
70698140	The molecule is a glycosyloxyflavone that is kaempferol attached to a alpha-L-arabinopyranosyl 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, an alpha-L-arabinopyranoside and a dihydroxyflavone. It derives from a kaempferol.	N/A
181976	The molecule is a 2-hydroxydicarboxylic acid that is glutaric acid in which one hydrogen alpha- to a carboxylic acid group is substituted by a hydroxy group. It has a role as a metabolite and a mouse metabolite. It derives from a glutaric acid. It is a conjugate acid of a 2-hydroxyglutarate(1-) and a 2-hydroxyglutarate.	N/A
5460269	The molecule is a (2R)-2-hydroxy monocarboxylic acid anion resulting from the removal of a proton from the carboxylic acid group of (R)-3-phenyllactic acid. It is a 3-phenyllactate and a (2R)-2-hydroxy monocarboxylic acid anion. It is a conjugate base of a (R)-3-phenyllactic acid. It is an enantiomer of a (S)-3-phenyllactate.	N/A
56927955	The molecule is an epsilon-lactone that is oxepan-2-one which is substituted at positions 4 and 7 by hydroxy and isopropenyl groups, respectively.	N/A
439943	The molecule is an N-acetyl-amino acid that is the N-acetyl derivative of valine. It is a valine derivative and a N-acetyl-amino acid.	N/A
91861950	The molecule is a glycosylgalactose derivative consisting of D-galactose having an alpha-D-N-acetylgalactosaminyl residue attached at the 3-position. It is an amino disaccharide and a glycosylgalactose derivative.	N/A
9543333	The molecule is an alpha,omega dicarboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with one of the carboxy groups of octanedioic acid. It derives from a suberic acid. It is a conjugate acid of an octanedioyl-CoA(5-).	N/A
25002956	The molecule is a C-glycosyl compound that is isoscoparin in which the hydroxyl hydrogen at position 7 is replaced by a beta-D-glucosyl residue. It has a role as a metabolite. It is a C-glycosyl compound, a monomethoxyflavone, a dihydroxyflavone, a glycosyloxyflavone and a monosaccharide derivative. It derives from an isoscoparin.	N/A
125	The molecule is a phenol substituted at position 4 by a 2-hydroxyethyl group. It has a role as an anti-arrhythmia drug, an antioxidant, a cardiovascular drug, a protective agent and a fungal metabolite. It derives from a 2-phenylethanol.	N/A
6440615	The molecule is an enamide obtained by the fromal condensation of 2-methylpropanamine with dodeca-2,6,8,10-tetraenoic acid (the 2E,6E,8E,10E stereoisomer). Isolated from Zanthoxylum piperitum, it exhibits inhibitory activity against acyl-CoA:cholesterol acyltransferase. It has a role as an EC 2.3.1.26 (sterol O-acyltransferase) inhibitor and a plant metabolite. It is an enamide and a secondary carboxamide. It derives from a 2-methylpropanamine.	N/A
21676217	The molecule is a glycosyloxyisoflavone that is genistein attached to a alpha-L-6-deoxy-talopyranosyl residue at position 7 via a glycosidic linkage. Isolated from Kitasatospora kifunensis, it exhibits antifungal activity. It has a role as a metabolite, an antifungal agent, an anti-inflammatory agent and a NF-kappaB inhibitor. It is a glycosyloxyisoflavone, a hydroxyisoflavone and a monosaccharide derivative. It derives from a genistein.	N/A
49852321	The molecule is a ketoaldonate and a member of fuconates. It derives from a L-fuconate. It is a conjugate base of a 2-dehydro-3-deoxy-L-fuconic acid.	N/A
14452912	The molecule is an ultra-long-chain primary fatty alcohol that is tetratriacontan-1-ol substituted by a methyl group at position 32. It derives from a tetratriacontan-1-ol. It derives from a hydride of a tetratriacontane.	N/A
91851695	The molecule is an alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-D-Manp in which the carbon bearing the anomeric hydroxy group has alpha- configuration. It derives from an alpha-D-Manp-(1->2)-alpha-D-Manp.	N/A
754	The molecule is a hydroxyalkyl phosphate obtained by monophosphorylation of ethylene glycol. It is a hydroxyalkyl phosphate and a monoalkyl phosphate. It derives from an ethylene glycol.	N/A
446156	The molecule is a (6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid diastereoisomer in which the stereocentres beta- and delta- to the carboxy group have R and S configuration, respectively. The drug fluvastatin is an equimolar mixture of this compound and its enantiomer. It is a (6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid and a statin (synthetic). It is a conjugate acid of a (3R,5S)-fluvastatin(1-). It is an enantiomer of a (3S,5R)-fluvastatin.	N/A
11542064	The molecule is a steroid ester that is methyl (5alpha,25R)-cholest-1-en-21-oate substituted by an oxo group at position 3. Isolated from Hainan soft coral Dendronephthya studeri, it exhibits antitumour activity. It has a role as a coral metabolite. It is a cholestanoid, a steroid ester, a 3-oxo-Delta(1) steroid and a methyl ester. It derives from a hydride of a 5alpha-cholestane.	N/A
1254	The molecule is a p-menthane monoterpenoid in which p-menthane carries hydroxy groups at C-3 and C-8. It derives from a hydride of a p-menthane.	N/A
52922418	The molecule is a phosphatidylcholine 38:1 in which the acyl groups specified at positions 1 and 2 are hexadecanoyl and (11Z)-eicosenoyl respectively. It derives from a hexadecanoic acid and an (11Z)-icos-11-enoic acid.	N/A
52928634	The molecule is a 1,2-diacyl-sn-glycerol 3-phosphate in which the acyl substituents at positions 1 and 2 are specified as oleoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It is a 1,2-diacyl-sn-glycerol 3-phosphate and a phosphatidic acid 40:6. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid and an oleic acid. It is a conjugate acid of a 1-oleoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-sn-glycero-3-phosphate(2-).	N/A
7098621	The molecule is the zwitterion from the dipeptide glycylglycine formed by proton transfer from the OH of the carboxy group to the terminal amino group. It has a role as a human metabolite. It is a tautomer of a glycylglycine.	N/A
114629	The molecule is an L-5-monosubstituted hydantoin in which the substituent is specified as 2-(methylthio)ethyl. It derives from a L-methionine. It is an enantiomer of a (R)-5-[2-(methylthio)ethyl]hydantoin.	N/A
71581128	The molecule is a ribonucleotide that is the 5'-monophosphate derivative of wybutosine. It is a ribonucleotide, a methyl ester, a carbamate ester and an organic heterotricyclic compound. It derives from a guanosine 5'-monophosphate.	N/A
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-(1-carboxy-2-methylbut-3-en-2-yl)-glutathione; major species at pH 7.3. It is a conjugate base of a S-(1-carboxy-2-methylbut-3-en-2-yl)glutathione.	N/A
25200461	The molecule is conjugate base of quercetin arising from selective deprotonation of the 7-hydroxy group; major species at pH 7.3. It is a conjugate base of a quercetin.	N/A
71728374	The molecule is a 1-acyl-2-arachidonoyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-oleoyl-2-arachidonoyl-sn-glycero-3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-oleoyl-2-arachidonoyl-sn-glycero-3-phosphate.	N/A
85519	The molecule is a methyl sulfide in which the sulfur atom is substituted by two methyl groups. It is produced naturally by some marine algae. It has a role as a bacterial xenobiotic metabolite, a marine metabolite, an EC 3.5.1.4 (amidase) inhibitor, an algal metabolite and an Escherichia coli metabolite.	N/A
51520636	The molecule is a 2-amino-Delta(2)-thiazoline-4-carboxylic acid zwitterion that has S-configuration. The major species at pH 7.3. It is an enantiomer of a L-2-amino-Delta(2)-thiazoline-4-carboxylic acid zwitterion. It is a tautomer of a D-2-amino-Delta(2)-thiazoline-4-carboxylic acid.	N/A
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.	N/A
86583463	The molecule is a 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxyerucic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a 2-hydroxy fatty acid anion, a long-chain fatty acid anion and a monounsaturated fatty acid anion. It derives from an erucate. It is a conjugate base of a 2-hydroxyerucic acid.	N/A
14355116	The molecule is a member of the class of resorcinols that is resorcinol which is substituted by a (2E)-3,7-dimethylocta-2,6-dien-1-yl group at position 2 and by a pent-1-en-1-yl group at position 5. It is a natural product found in Cannabis sativa and Helichrysum species. It has a role as an appetite enhancer, a plant metabolite, a cannabinoid receptor agonist, an anti-inflammatory agent, an antibacterial agent, a neuroprotective agent and an antioxidant. It is a phytocannabinoid and a member of resorcinols.	N/A
10053416	The molecule is a spiro-epoxide with potent cytotoxic activity against human tumour cells. It is isolated from Pseudomonas sp. no.2663. It has a role as an antineoplastic agent and a bacterial metabolite. It is an enone, a cyclic ketone, a member of pyrroles, a L-proline derivative, a D-alpha-amino acid, a spiro-epoxide and a tertiary amino compound.	N/A
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.	N/A
56844015	The molecule is an acetate salt obtained by combining tafamidis with one molar equivalent of 1-deoxy-1-(methylamino)-D-glucitol. Used for the amelioration of transthyretin-related hereditary amyloidosis. It has a role as a central nervous system drug. It contains a tafamidis(1-).	N/A
1752	The molecule is a member of the class of phenols that is resorcinol in which one of the hydrogens at position 5 is replaced by a dodecyl group. It has a role as a lichen metabolite.	N/A
62887	The molecule is the (1R,2S,1'R,2'S)-diastereoisomer of doxacurium. It is a quaternary ammonium ion, a diester and a succinate ester. It is an enantiomer of a (1S,2R,1'S,2'R)-doxacurium.	N/A
14079	The molecule is a pyrrole carrying methyl and acetyl substituents at the 1- and 2-positions respectively. It is a member of pyrroles, a methyl ketone and an aromatic ketone.	N/A
9548624	The molecule is an 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 an isobutylglucosinolate.	N/A
24793927	The molecule is a pyrazolecarboxamide obtained by formal condensation of the carboxy group of 5-phenyl-7-(pyrazol-1-yl)pyrimidine-4-carboxylic acid with the amino group of methylamine. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor and an anti-inflammatory agent. It is a member of pyrazoles, a member of pyridines, a N-acylpyrrolidine, a biaryl, a member of pyrazoles, an aromatic ether and a pyrazolecarboxamide.	N/A
9409	The molecule is an organosulfonate salt that is the tetrasodium salt of 3,3'-[(3,3'-dimethylbiphenyl-4,4'-diyl)didiazene-2,1-diyl]bis(5-amino-4-hydroxynaphthalene-2,7-disulfonic acid). It has a role as a histological dye, a fluorochrome and a carcinogenic agent. It is an organosulfonate salt and an organic sodium salt. It contains a trypan blue(4-).	N/A
7518	The molecule is a member of the class of phenylhydrazines that is phenylhydrazine substituted by a hydroxy group at position 4. It is a member of benzyl alcohols and a member of phenylhydrazines.	N/A
86289672	The molecule is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (7R)-7-hydroxyheptanoic acid with ascarylopyranose (the alpha anomer). A metabolite of the nematode Caenorhabditis elegans, it is the direct biosynthetic precursor to ascr#3. It has also been detected in the sour paste nematode, Panagrellus redivivus. 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 (7R)-7-hydroxyheptanoic acid. It is a conjugate acid of an ascr#10(1-).	N/A
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 an aklaviketone(1-).	N/A
91850119	The molecule is a glycosylglucose consisting of an alpha-L-fucopyranose residue and an alpha-D-glucopyranose residue joined in sequence by a (1->6) glycosidic bond. It derives from an alpha-L-fucose and an alpha-D-glucose.	N/A
129011071	The molecule is a C21-steroid that is pregn-4-ene substituted by oxo groups at position 3 and 20 and hydroxy groups at positions 16 and 17. It has a role as a progestin. It is a 20-oxo steroid, a 16alpha-hydroxy steroid, a 17-hydroxy steroid, a C21-steroid, a 3-oxo-Delta(4) steroid and a tertiary alpha-hydroxy ketone. It derives from a hydride of a pregnane.	N/A
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 (R)-enantiomer of paliperidone palmitate. It is an enantiomer of a (S)-paliperidone palmitate.	N/A
166589	The molecule is a hydrate that is the monohydrate of the dihydrochloride salt of pramipexole. It has a role as a dopamine agonist and an antiparkinson drug. It contains a pramipexole(2+).	N/A
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.	N/A
10477690	The molecule is a 17-oxo steroid that is andrastin D in which the keto group at position 3 has undergone formal reduction to give the corresponding 3alpha-hydroxy compound. It is a 3alpha-hydroxy steroid, a 15-hydroxy steroid, a 5beta steroid, a meroterpenoid, an enol, a methyl ester, a 17-oxo steroid and a 3beta-hydroxy-4,4-dimethylsteroid. It derives from an andrastin D. It is a conjugate acid of an andrastin E(1-).	N/A
49866400	The molecule is a nucleotide-amino acid that is the N(6)-L-threonylcarbamoyl derivative of 2-thioadenine 5'-monophosphate. It is a nucleotide-amino acid, a member of ureas, an aryl thiol and a L-threonine derivative. It derives from an adenosine 5'-monophosphate.	N/A
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 propanoate ester.	N/A
9802841	The molecule is a member of the class of pyrrolopyridines that is 8-hydroxypyrrolo[1,2-a]pyridine which is substituted at positions 2, 3, and 8 by 2,4-dichloroanilino, trifluoromethyl, and 2-[(1H-indol-3-yl)carbonyl]phenylnitrilo groups, respectively. An acaricide used for the control of mites on citrus and grapes. It has a role as an acaricide. It is a member of pyrrolopyridines, a dichlorobenzene, a member of (trifluoromethyl)benzenes, an aromatic ether, an organofluorine compound, a secondary alcohol and a tertiary alcohol.	N/A
5291	The molecule is an analogue of imatinib where the piperidine N-methyl group is replaced by 2-aminoethyl. It is a N-alkylpiperazine, a member of pyrimidines and a member of pyridines. It derives from an imatinib.	N/A
11065764	The molecule is a sesquiterpene lactone obtained by formal dehydrogenation of the 4-methyl position of pentalenolactone D. It has a role as a bacterial metabolite. It is a sesquiterpene lactone, an organic heterotetracyclic compound and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a pentalenolactone E(1-).	N/A
440405	The molecule is an amino disaccharide consisting of beta-D-galacopyranose and 2-acetamido-2-deoxy-beta-D-galactopyranose residues joined in sequence by a (1->3) glycosidic linkage. It is an amino disaccharide and a member of acetamides. It derives from a N-acetyl-beta-D-galactosamine and a beta-D-galactose.	N/A
122198227	The molecule is a branched beta-D-glucan that consists of a beta-1,3-linked nonaglucan backbone with a beta-1,6-glucotetraose branch at the 6-O-position of the nonaglucan central sugar unit.	N/A
9679	The molecule is an aminoimidazole that is 5-amino-1H-imidazole which is substituted at positions 1 and 4 by aminocarbonyl and hydroxy groups, respectively. It is an aminoimidazole, a member of ureas and a monocarboxylic acid amide.	N/A
169569	The molecule is a hydrate that is the tetrahydrate form of sodium phosphonate. It has a role as a carcinogenic agent, a genotoxin and a hepatotoxic agent. It is a hydrate, an inorganic sodium salt and a phosphorus molecular entity. It contains a sodium phosphonate.	N/A
129011042	The molecule is a disaccharide derivative that is 2,5-anhydro-D-glucitol in which the hydroxy group at position 3 has been glycosylated by a 2-O-sulfo-alpha-L-idopyranosyl group. It is a disaccharide derivative, a carbohydrate acid derivative and an oligosaccharide sulfate. It derives from a 2-O-sulfo-alpha-L-idopyranuronic acid.	N/A
14490	The molecule is a 4-hydroxy monocarboxylic acid that is butyric acid in which one of the hydrogens at position 4 is replaced by a hydroxy group. It has a role as a general anaesthetic, a GHB receptor agonist, a sedative and a neurotoxin. It is a 4-hydroxy monocarboxylic acid and a hydroxybutyric acid. It derives from a butyric acid. It is a conjugate base of a 4-hydroxybutyrate.	N/A
24892749	The molecule is a glycopolymer composed of a poly(glycerol 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 phosphate(1-)].	N/A
44593590	The molecule is a quassinoid that is 13,20-epoxypicras-3-ene substituted by hydroxy groups at positions 1, 11, 12, 14 and 15 and oxo groups at positions 2 and 16. Isolated from the ethanol extract of the stem of Brucea mollis, it exhibits cytotoxic activity. It has a role as a metabolite, an antineoplastic agent and a plant metabolite. It is a delta-lactone, a pentol, a quassinoid, an organic heteropentacyclic compound and a secondary alpha-hydroxy ketone. It derives from a hydride of a picrasane.	N/A
44237331	The molecule is a monocarboxylic acid anion that is the conjugate base of 16-sinapoyloxypalmitic acid resulting from the deprotonation of the carboxy group. It is a conjugate base of a 16-sinapoyloxypalmitic acid.	N/A
86289735	The molecule is a hydroxy monocarboxylic acid anion that is the conjugate base of monacolin J acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a monacolin J acid.	N/A
3316	The molecule is a pyridinecarboxamide resulting from the formal condensation of the carboxy group of nicotinic acid with ammonia. It has a role as an anti-arrhythmia drug. It is a pyridinecarboxamide and a nitrile. It derives from a nicotinic acid.	N/A
7009580	The molecule is a peptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Met-Ala. Major species at pH 7.3. It has a role as a human metabolite. It is a tautomer of a Met-Ala.	N/A
92751	The molecule is a pyrimidine nucleoside having uracil as the nucleobase and a carboxy group at C-5'. It derives from a uracil. It is a conjugate acid of an orotidine 5'-phosphate(2-).	N/A
28241	The molecule is a member of the class of aminoacridines that is acridine carrying two chloro substituents at positions 3 and 6. The hydrochloride salt is the fluorescent dye 'acridine orange', used for cell cycle determination. It has a role as a fluorochrome and a histological dye. It is a member of aminoacridines, an organochlorine compound, a primary amino compound and a secondary amino compound. It is a conjugate base of a acridine orange(1+).	N/A
3085232	The molecule is an organic cation that is phenothiazin-5-ium substituted by dimethylamino groups at positions 3 and 7 as well as a (dimethylamino)sulfanyl group at position 4. The chloride salt is the histological dye 'Pontamine sky blue 5B'. It has a role as a histological dye, a fluorochrome and a carcinogenic agent. It is a member of phenothiazines, an organic cation and an organosulfonate salt.	N/A
443588	The molecule is a pyochelin that has S-stereochemistry at the thioaminal centre; the diastereoisomer with R-stereochemistry at this centre is pyochelin I. Pseudomonas aeruginosa produces a mixture of pyochelin I (major) and pyochelin I (minor) via condensation of salicylic acid and two molecules of cysteine. The enantiomeric compounds, enant-pyochelin I and II, are produced by Pseudomonas fluorescens.	N/A
5320844	The molecule is a quercetin O-glucoside that is quercetin with a beta-D-glucosyl residue attached at position 3. Isolated from Lepisorus contortus, it exhibits antineoplastic activityand has been found to decrease the rate of polymerization and sickling of red blood cells It has a role as an antineoplastic agent, a plant metabolite, a bone density conservation agent, an osteogenesis regulator, an antioxidant, a histamine antagonist and an antipruritic drug. It is a quercetin O-glucoside, a tetrahydroxyflavone, a beta-D-glucoside and a monosaccharide derivative. It derives from a beta-D-glucose. It is a conjugate acid of a quercetin 3-O-beta-D-glucopyranoside(1-).	N/A
439701	The molecule is an N-acylindole that is N-acetylindole carrying an additional hydroxy substituent at position 3. It has a role as a plant metabolite. It is a N-acylindole and a member of acetamides. It derives from a N-acetylindole.	N/A
10343070	The molecule is a 7-hydroxyflavonol substituted by additional hydroxy groups at positions 5 and 3' and prenyl groups at positions 6, 8 and 4'. Isolated from the roots of Dorstenia psilurus, it exhibits alpha-glucosidase inhibitory activity. It has a role as a metabolite and an EC 3.2.1.20 (alpha-glucosidase) inhibitor.	N/A
3081355	The molecule is a pyrazole that is pyrazole which is substituted at positions 1, 3 and 5 by 4-(p-chlorophenyl)-4-methylphenyl, 2,3-dimethylphenyl and methyl groups, respectively. It is a member of pyrazoles, a member of monochlorobenzenes and a tertiary amino compound.	N/A
25203730	The molecule is a 2-acyl-4,6-diprenylphloroglucinol in which the acyl group is specified as 3-methylbutanoyl. It has a role as a plant metabolite.	N/A
256420	The molecule is a methoxyflavone that is flavone substituted by methoxy groups at positions 5, 6, 7, 8, 3' and 4' respectively. It has a role as a plant metabolite and an antineoplastic agent. It derives from a flavone.	N/A
193962	The molecule is a member of the class of cyanopyridines that is 6-bromo-4-hydroxy-3-methylpyridine in which the hydrogen at position 2 is replaced by a 4-cyanophenyl group while the hydrogen at position 5 is replaced by a 4-cyanophenyl group. It has a role as a chromogenic compound. It is a nitrile, a member of pyridines, an organobromine compound, a pyridinecarboxamide, a member of aryl phenylpyridines and a secondary amino compound.	N/A
131801258	The molecule is an inositol phosphophytoceramide(1-) having a 2-hydroxyhexacosanoyl group attached to the ceramide nitrogen. Major species at pH 7.3. It is a conjugate base of an Ins-1-P-Cer(t18:0/2-OH-26:0).	N/A
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-).	N/A
16724520	The molecule is a benzoxazine bearing methoxy and hydroxy substituents at positions 2 and 3 respectively. It has a role as an allelochemical and a plant metabolite. It is a benzoxazine, a cyclic ketal, a lactam and a lactol.	N/A
70679036	The molecule is a L-lysine derivative that is L-lysine having a carbamoyl group at the N(6)-position. It is found in individuals with urea cycle disorders. It has a role as a mouse metabolite and a human metabolite. It is a member of ureas, a L-lysine derivative and a non-proteinogenic L-alpha-amino acid. It is a tautomer of a L-homocitrulline zwitterion.	N/A
52947716	The molecule is an oligomycin with formula C44H72O11 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, an antineoplastic agent and a nematicide. It is an oligomycin, a pentol, a triketone and an antibiotic antifungal agent.	N/A
51548329	The molecule is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of 3-[(1S,5R,6S)-5,6-dimethyl-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl]propanenitrile. The major species at pH 7.3. It is a conjugate base of a 3-[(1S,5R,6S)-5,6-dimethyl-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl]propanenitrile.	N/A
121225546	The molecule is a galactosylceramide sulfate(1-) in which the ceramide N-acyl group is specified as stearoyl (octadecanoyl). It is a conjugate base of a 1-(3-O-sulfo-beta-D-galactosyl)-N-stearoylsphingosine.	N/A
21125391	The molecule is a lignan isolated from the roots and stems of Kadsura longipedunculata and has been shown to exhibit inhibitory activity against HIV-1 protease. It has a role as a metabolite and a HIV protease inhibitor. It is a cinnamate ester, an aromatic ether, a lignan and an organic heterotetracyclic compound.	N/A
441765	The molecule is an anthocyanin cation consisting of malvidin having a beta-D-glucosyl residue attached at the 3-hydroxy position. It has a role as a metabolite. It is a beta-D-glucoside, an anthocyanin cation and an aromatic ether. It derives from a malvidin. It is a conjugate acid of a malvidin 3-O-beta-D-glucoside betaine.	N/A
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-).	N/A
136165269	The molecule is a tricarboxylic acid anion obtained by deprotonation of the carboxy and phosphate groups of 5,6,7,8-tetrahydrosarcinapterin; major species at pH 7.3. It is a tricarboxylic acid anion and an organophosphate oxoanion. It is a conjugate base of a 5,6,7,8-tetrahydrosarcinapterin.	N/A
102304306	The molecule is a member of the class of isocoumarins that is 1H-isochromen-1-one substituted by a 2,4-dioxopentyl group at position 3 and by hydroxy groups at positions 6 and 8. It has a role as an Aspergillus metabolite. It is a heptaketide, a member of isocoumarins, a member of phenols, a beta-diketone and a methyl ketone.	N/A
357	The molecule is a tetrachlorobiphenyl that is biphenyl in which the hydrogens at the 2 and 5 position of each benzene ring are replaced by chlorines. It is a tetrachlorobiphenyl and a dichlorobenzene.	N/A
13520	The molecule is a citrate salt. It has a role as an antacid, a food colouring, a food firming agent and a fertilizer. It contains a citrate(3-).	N/A
10385447	The molecule is a ferulic acid consisting of cis-cinnamic acid bearing methoxy and hydroxy substituents at positions 3 and 4 respectively on the phenyl ring. It has a role as a platelet aggregation inhibitor and a plant metabolite. It derives from a cis-cinnamic acid.	N/A
52921817	The molecule is a very long-chain omega-3 fatty acid that is dotriacontapentaenoic acid having six double bonds located at positions 14, 17, 20, 23, 26 and 29 (the 14Z,17Z,20Z,23Z,26Z,29Z-isomer). It is an omega-3 fatty acid and a dotriacontahexaenoic acid. It is a conjugate acid of a (14Z,17Z,20Z,23Z,26Z,29Z)-dotriacontahexaenoate.	N/A
71464612	The molecule is a tetrapeptide composed of L-asparagine, L-proline and two L-serine units joined by peptide linkages. It has a role as a metabolite. It derives from a L-asparagine, a L-proline and a L-serine.	N/A
10368709	The molecule is a tetracyclic triterpenoid that is lanost-8-ene substituted by hydroxy groups at positions 24 and 25, a carboxylic acid at position 21 and an oxo grouo at position 3 (the 24S stereoisomer). Isolated from the fruit bodies of Fomitopsis pinicola, it exhibits antiinflammatory activity against cylooxygenase-1 (COX-1) and cylooxygenase-2 (COX-2). It has a role as a metabolite, a cyclooxygenase 1 inhibitor and a cyclooxygenase 2 inhibitor. It is a tetracyclic triterpenoid, an oxo monocarboxylic acid and a diol. It derives from a hydride of a lanostane.	N/A
101602538	The molecule is a steroid sulfate that is the 3-O-sulfo derivative of glycodeoxycholic acid. It has a role as a metabolite. It is a bile acid glycine conjugate, a steroid sulfate and a 7alpha-hydroxy steroid. It derives from a glycodeoxycholic acid.	N/A
158899	The molecule is a monohydroxybenzoic acid that is 4-hydroxybenzoic acid in which the hydrogen at position 3 has been replaced by a 2-benzoylphenyl group. It has a role as a Penicillium metabolite. It is a monohydroxybenzoic acid and a N-acyl-amino acid. It derives from a benzoic acid. It is a conjugate acid of a 3-(2-benzoylphenyl)-4-hydroxybenzoate.	N/A
44191464	The molecule is a tricyclic diterpenoid having formula C20H30O4, originally isolated from the roots of Tripterygium wilfordii. It has a role as a plant metabolite. It is a tricyclic diterpenoid, an ether, a hydroxy monocarboxylic acid and a cyclic hemiketal.	N/A
2723628	The molecule is a barbiturate, the structure of which is that of perhydropyrimidine substituted at C-2, -4 and -6 by oxo groups. Barbituric acid is the parent compound of barbiturate drugs, although it is not itself pharmacologically active. It has a role as an allergen and a xenobiotic. It is a conjugate acid of a barbiturate, a barbiturate(2-) and a barbiturate(1-).	N/A
7257940	The molecule is a dicarboxylic acid dianion that is obtained from dimethylmaleic acid by removal of a proton from each of the carboxylic acid groups. It derives from a maleate(2-). It is a conjugate base of a dimethylmaleic acid.	N/A
441586	The molecule is a tertiary amino compound that is N,N-dimethylethanamine substituted at position 1 by a 1-methoxy-4-phenylbutyl group. It has a role as an antidepressant, a serotonin uptake inhibitor, an adrenergic uptake inhibitor, a dopamine uptake inhibitor, an analgesic, an environmental contaminant and a xenobiotic. It is a member of benzenes, a tertiary amino compound and a monomethoxybenzene.	N/A
18411366	The molecule is a phosphorus oxoanion resulting from the removal of a proton from the hydroxy group of phosphinic acid. It is a phosphorus oxoanion and a monovalent inorganic anion. It is a conjugate base of a phosphinic acid.	N/A
70804	The molecule is a naphthalenediol that is naphthalene-1,4-diol bering a carboxy substituent at position 6. It is a monocarboxylic acid, a member of naphthalenediols and a naphthohydroquinone. It is a conjugate acid of a 1,4-dihydronaphthalene-1,4-diol betaine.	N/A
71581051	The molecule is a polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (9Z,12Z,15Z)-octadecatrienoyl-CoA; major species at pH 7.3. It is a conjugate base of a (9Z,12Z,15Z)-octadecatrienoyl-CoA.	N/A
74822	The molecule is a very long-chain primary fatty alcohol that is pentacosane in which a hydrogen attached to one of the terminal carbons is replaced by a hydroxy group. It has been identified in the roots of Rhodiola imbricata. It has a role as a plant metabolite. It derives from a hydride of a pentacosane.	N/A
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 actinidic acid (the 2alpha,3beta stereoisomer). It is isolated from the roots of Actinidia arguta and exhibits inhibitory activity towards pancreatic lipase. It has a role as a metabolite and an EC 3.1.1.3 (triacylglycerol lipase) inhibitor. It is a cinnamate ester, a hydroxy monocarboxylic acid, a pentacyclic triterpenoid, a secondary alcohol and a primary alcohol. It derives from a trans-4-coumaric acid and an actinidic acid.	N/A
9543153	The molecule is the S-(3-oxopimeloyl) derivative of coenzyme A. It has a role as a mouse metabolite. It derives from a pimeloyl-CoA and a 3-oxopimelic acid. It is a conjugate acid of a 3-oxopimeloyl-CoA(5-).	N/A
156228	The molecule is a racemate comprising equimolar amounts of the R- and S- enantiomers of 6-(2,4-dichlorophenyl)-4-methyl-2,4-dihydro-3-benzazepine-7-carboxylic acid. It is the minor component of the herbicide amitraz. It has a role as a herbicide and an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor. It contains a 6-(2,4-dichlorophenyl)-4-methyl-2,4-dihydro-3-benzazepinium-7-carboxylate.	N/A
46173753	The molecule is an undecaprenyldiphospho-N-acetylmuramoyl peptide in which the peptide moiety is L-alanyl-D-isoglutaminyl-L-lysyl-D-alanyl-D-alanine. It has a role as a mouse metabolite. It is a conjugate acid of an undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl-L-alanyl-D-isoglutaminyl-L-lysyl-D-alanyl-D-alanine(2-).	N/A
138911135	The molecule is a flavonoid oxoanion resulting from the deprotonation of the hydroxy group at position 7 of myricetin 3-O-[(6-O-caffeoyl-beta-D-glucosyl)-(1->2)-alpha-L-rhamnoside]. The major species at pH 7.3. It is a conjugate base of a myricetin 3-O-[(6-O-caffeoyl-beta-D-glucosyl)-(1->2)-alpha-L-rhamnoside].	N/A
71366338	The molecule is a zwitterion resulting from the transfer of a proton from the carboxy group to the nitrogen of the imino tautomer of 5-aminolevulinic acid. It is a tautomer of a 5-aminolevulinic acid.	N/A
11160025	The molecule is a carbobicyclic compound and sesquiterpene that is 1,2,3,4,4a,5,6,7-octahydronaphthalene which is substituted a prop-1-en-2-yl 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.	N/A
86289357	The molecule is an ammonium ion resulting from the protonation of the amino group of 1-deoxy-sphinganine. The major species at pH 7.3. It is a conjugate acid of a 1-deoxy-sphinganine.	N/A
50909834	The molecule is a peptide anion that is the conjugate base of L-Ala-gamma-D-Glu-meso-Dap-D-Ala, arising from deprotonation of the the three carboxy groups and protonation of both amino groups; major species at pH 7.3. It is a conjugate base of a L-Ala-gamma-D-Glu-meso-Dap-D-Ala.	N/A
86289946	The molecule is the ammonium ion resulting from deprotonation of all three amino groups of bis(3-aminopropyl)amine; major species at pH 7.3. It is a conjugate acid of a bis(3-aminopropyl)amine.	N/A
126456528	The molecule is a fatty acid ester obtained by formal condensation of the carboxy group of (9Z)-hexadecenoic acid with the hydroxy group of 5-hydroxyoctadecanoic acid. It is a fatty acid ester and a monocarboxylic acid. It derives from a palmitoleic acid and a 5-hydroxyoctadecanoic acid. It is a conjugate acid of a 5-[(9Z)-hexadecenoyloxy]octadecanoate.	N/A
45480577	The molecule is a branched amino trisaccharide conmprised of two (1->3)-linked N-acetyl-D-glucosamine residues linked (1->4) to an N-acetyl-D-glucosamine residue at the reducing end. It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide.	N/A
92746	The molecule is a 3beta-sterol. It has a role as a mouse metabolite and a human metabolite. It derives from a hydride of a 5alpha-cholestane.	N/A
11693711	The molecule is a pyrazole that is 1H-pyrazole which is substituted at positions 1, 3, 4, and 5 by 2,6-dimethylpyrimidin-4-yl, methyl, and sulfo groups, respectively. It is a sulfone, a member of pyrazoles, a member of pyrimidines, a sulfone, a member of monofluorobenzenes and an aromatic ketone.	N/A
25202130	The molecule is hexaanion of phosphoethanolamine-Kdo2-lipid A having anionic carboxy and phosphate groups and a protonated primary amino group; major species at pH 7.3. It is a conjugate base of a phosphoethanolamine-Kdo2-lipid A.	N/A
45266521	The molecule is a D-alpha-amino acid that is D-phenylalanine in which one of the hydrogens of the amino group has been replaced by a 1-naphthyl group. It has a role as a chromogenic compound. It is a D-alpha-amino acid, a D-phenylalanine derivative and a aromatic amino acid. It is a conjugate acid of a N-(1-naphthyl)-D-phenylalaninate. It is an enantiomer of a N-(1-naphthyl)-L-phenylalanine.	N/A
59768	The molecule is a carboxylic ester that is the methyl ester of 3-(4-hydroxyphenoxy)propanoic acid. It is a carboxylic ester, a member of ethanolamines and a secondary alcohol.	N/A
2097	The molecule is a monocarboxylic acid that is phenylacetic acid substituted by a 2-methylprop-1-en-1-yl group at position 4. It has a role as a non-narcotic analgesic, an antipyretic, a non-steroidal anti-inflammatory drug, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor, a xenobiotic and an environmental contaminant. It is a monocarboxylic acid, a substituted aniline and a secondary amino compound. It derives from a phenylacetic acid.	N/A
86290135	The molecule is dianion of 3'-O-acetyl-ADP-D-ribose arising from deprotonation of both OH groups of the diphosphate. It is a conjugate base of a 3'-O-acetyl-ADP-D-ribose.	N/A
6475988	The molecule is a benzoate ester obtained by the formal condensation of the hydroxy group of 5-(8-hydroxyundecyl)benzene-1,3-diol with 4,6-dihydroxy benzoic acid which is also substituted by a 8-hydroxyundecyl group at position 2. 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 member of resorcinols, a benzoate ester and a secondary alcohol.	N/A
25244549	The molecule is a phenolate anion that is the conjugate base of xanthogalenol, 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 xanthogalenol.	N/A
23725625	The molecule is a member of the class of benzamides that is 4-(imidazol-2-yl)benzamide carrying additional 1,3-benzodioxol-5-yl and pyridin-2-yl substituents at positions 4 and 5 respectively on the imidazole ring. It has a role as an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is a member of benzamides, a member of imidazoles, a member of pyridines and a member of benzodioxoles.	N/A
65478	The molecule is an organic sodium salt that is the disodium salt of eribulin. It has a role as an anti-inflammatory agent, a glucocorticoid receptor agonist, an anti-asthmatic drug and an anti-allergic agent. It contains an eribulin(2-).	N/A
11234718	The molecule is a tripeptide composed of L-leucine, L-threonine and L-proline joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-leucine, a L-threonine and a L-proline.	N/A
5282869	The molecule is the (S)-enantiomer of 13-HPODE It has a role as a human metabolite. It derives from an octadeca-9,11-dienoic acid. It is a conjugate acid of a 13(S)-HPODE(1-). It is an enantiomer of a (13R)-HPODE.	N/A
5281635	The molecule is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 2, 6 and 8. It has a role as a plant metabolite. It is a member of xanthones and a polyphenol.	N/A
5281604	The molecule is a member of the class of 1-benzofurans that is 1-benzofuran-3(2H)-one, substituted by hydroxy groups at positions 2 and 6, a 3,4-dihydroxybenzyl group at position 2 and a methoxy group at position 4. Isolated from the heartwood of Pterocarpus marsupium, it exhibits antihyperglycemic and antihyperlipidemic activities. It has a role as a metabolite, a hypoglycemic agent and an antilipemic drug. It is a polyphenol, an aromatic ether and a member of 1-benzofurans.	N/A
440216	The molecule is a non-proteinogenic L-alpha-amino acid that is L-leucine which is substituted at position 5 by a chlorine. It is a chloroamino acid, a non-proteinogenic L-alpha-amino acid, a member of monochlorobenzenes and a L-leucine derivative.	N/A
91828252	The molecule is an iminium salt composed of 4-(4-anilinonaphthalen-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 iminium salt and an organic chloride salt. It contains a victoria blue B(1+).	N/A
14228	The molecule is an octanoate ester obtained by the formal condensation of the carboxy group of octanoic acid with the hydroxy group of butanol. It has a role as a metabolite. It derives from a butan-1-ol.	N/A
441284	The molecule is an ergoline alkaloid comprising 6-methylergoline having additional unsaturation at the 9,10-position and a methyl substituent at the 8-position. It derives from a hydride of a 6-methylergoline.	N/A
10410732	The molecule is a sesquiterpenoid isolated from the sponge Dysidea sp. that is 5-amino-2-hydroxy-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 a secondary amino compound, an organosulfonic acid, a sesquiterpenoid, a member of monohydroxy-1,4-benzoquinones and a member of octahydronaphthalenes.	N/A
91850697	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 a glucosamine oligosaccharide, an amino trisaccharide and a member of acetamides.	N/A
231352	The molecule is an acetate ester resulting from the formal condensation of the primary hydroxy group of fludrocortisone with acetic acid. A synthetic corticosteroid, it has glucocorticoid actions about 10 times as potent as hydrocortisone, while its mineralocorticoid actions are over 100 times as potent. It is used in partial replacement therapy for primary and secondary adrenocortical insufficiency in Addison's disease and for the treatment of salt-losing adrenal hyperplasia. It is an 11beta-hydroxy steroid, a 3-oxo-Delta(4) steroid, a 17alpha-hydroxy steroid, an acetate ester, a mineralocorticoid, a 20-oxo steroid, a fluorinated steroid and a tertiary alpha-hydroxy ketone. It derives from a fludrocortisone.	N/A
5775	The molecule is a member of the class of phenols that is 2,4-dimethylphenol which is substituted at position 6 by a 1-(4-hydroxyphenyl)-3,5-dihydro-1H-imidazol-2-yl group. A direct-acting sympathomimetic with marked alpha-adrenergic activity, it is a vasoconstrictor that is used (generally as the hydrochloride salt) to relieve nasal congestion. It has a role as an alpha-adrenergic agonist, a sympathomimetic agent, a nasal decongestant and a vasoconstrictor agent. It is a member of phenols, a carboxamidine and a member of imidazolines. It is a conjugate base of an oxymetazoline(1+).	N/A
16667369	The molecule is a UDP-amino sugar having alpha-D-glucosamine as the amino sugar component. It has a role as a bacterial metabolite. It is a conjugate acid of an UDP-alpha-D-glucosamine(1-).	N/A
70679218	The molecule is a triterpenoid obtained by methylation at position 20 of C30-botryococcene with concomitant double bond migration from position 20 to position 21. It has a role as a metabolite. It derives from a C30 botryococcene.	N/A
129011067	The molecule is a 1-[(Z)-alk-1-enyl]-sn-glycero-3-phospho-(N-acyl)ethanolamine in which the alk-1-enyl and N-acyl groups 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-).	N/A
71298138	The molecule is an aminotetrasaccharide consisting of 2-acetamido-alpha-D-galactose, beta-D-galactopyranose, 2-acetamido-beta-D-glucopyranose and 2-acetamido-D-galactopyranose residues joined in sequence by (1->3) glycosidic linkages. It is an amino tetrasaccharide and a member of acetamides.	N/A
23314576	The molecule is a very long-chain fatty acid anion that is the conjugate base of tricosanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a very long-chain fatty acid anion, a straight-chain saturated fatty acid anion and a fatty acid anion 23:0. It is a conjugate base of a tricosanoic acid.	N/A
3246373	The molecule is an organic cation resulting from the protonation of the tertiary amino group of 4-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-benzo[de]isoquinoline-5,8-dione. The major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 4-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-benzo[de]isoquinoline-5,8-dione.	N/A
1355	The molecule is a N-alkylpiperazine that is piperazine substituted by a chloro group at position 4. It is a serotonergic agonist used as a recreational drug. It has a role as a xenobiotic, an environmental contaminant, a psychotropic drug and a serotonergic agonist. It is a member of monochlorobenzenes and a N-alkylpiperazine.	N/A
135883865	The molecule is a tripeptide consisting of AcTyrGlyGly with a (4-arsonophenyl)diazenyl group at the 3-position on the tyrosine phenyl ring. It is a monoazo compound, a tripeptide and an organoarsenic compound.	N/A
119058194	The molecule is a hydroperoxy fatty acid that is (14R,15S)-epoxy-(6E,8Z,11Z)-icosatrienoic acid in which the hydroperoxy group is located at position 5S. It has a role as a human xenobiotic metabolite and a mouse metabolite. It is a conjugate acid of a (5S)-hydroperoxy-(14R,15S)-epoxy-(6E,8Z,11Z)-icosatrienoate.	N/A
91826582	The molecule is a member of the class of lipid As that is lipid IVA in which one of the free OH groups on the two N-hydroxytetradecanoyl groups is carrying a palimitoyl group. It derives from a lipid IVA.	N/A
108185	The molecule is a member of the class of 1-benzofurans that is 3-bromo-1-benzofuran which is substituted by a 2-(1H-tetrazol-5-yl)phenyl group at position 2 and by a (2-butyl-5-carboxy-4-chloro-1H-imidazol-1-yl)methyl group at position 5. It is an angiotensin II receptor type 1 (AT1) antagonist and was in clinical trials for the treatment of hypertension (now discontinued). It has a role as an angiotensin receptor antagonist and an antihypertensive agent. It is a member of tetrazoles, an imidazolyl carboxylic acid, a member of 1-benzofurans, an organochlorine compound, an organobromine compound, a monocarboxylic acid and a biaryl. It is a conjugate acid of a zolasartan(2-).	N/A
9546817	The molecule is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and 5Z,8Z,11Z,14Z-eicosatetraenoyl (arachidonoyl) respectively. It has a role as a mouse metabolite. It derives from a hexadecanoic acid and an arachidonic acid. It is a tautomer of a 1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-icosatetraenoyl)-sn-glycero-3-phosphoethanolamine zwitterion.	N/A
447123	The molecule is a S-substituted glutathione that is glutathione in which the mercapto hydrogen has been replaced by a hydroxy group. It is a S-substituted glutathione and a methyl sulfide. It is a tautomer of a S-(hydroxymethyl)glutathione zwitterion.	N/A
10355545	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 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 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 and a monomethoxybenzene.	N/A
69867	The molecule is a quinolone that is 1,4-dihydroquinoline substituted by an oxo group at position 4. It is a tautomer of a quinolin-4-ol.	N/A
641012	The molecule is a butane-1,2-diol of S-configuration. It is an enantiomer of a (R)-butane-1,2-diol. It derives from a hydride of a butane.	N/A
487	The molecule is a dicarboxylic acid that is malonic acid substituted by a methyl group at position 2. It has a role as a plant metabolite. It derives from a malonic acid. It is a conjugate acid of a methylmalonate(2-).	N/A
91851496	The molecule is a glycosylarabinose that is alpha-L-arabinopyranose in which the hydroxy group at position 3 has been converted into the corresponding beta-D-glucopyranoside. It is a glycosylarabinose and a beta-D-glucoside.	N/A
10290858	The molecule is a member of the class of ureas that consists of acetic acid in which the two methyl hydrogens are replaced by carbamoylamino groups respectively. It has a role as a plant metabolite and a mouse metabolite. It is a conjugate acid of an allantoate.	N/A
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 B4. 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 B4.	N/A
14152391	The molecule is a nucleotide-alditol, an alditol 4-phosphate and a tetritol phosphate. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a 4-CDP-2-C-methyl-D-erythritol(2-).	N/A
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/A
122164838	The molecule is a phenyl sulfate oxoanion that is the conjugate base of guaiacol sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a guaiacol sulfate.	N/A
23392	The molecule is an organochlorine compound that is pyridine substituted at position 2 by a chloromethyl group. It is a member of pyridines and an organochlorine compound. It is a conjugate base of a 2-(chloromethyl)pyridinium.	N/A
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.	N/A
76958645	The molecule is an oligomycin with formula C44H72O11 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, an antineoplastic agent and a nematicide. It is an oligomycin, a pentol, a triketone and an antibiotic antifungal agent.	N/A
25244126	The molecule is a methoxybenzoic acid and a monohydroxybenzoic acid. It has a role as a mouse metabolite. It derives from a benzoic acid. It is a conjugate acid of a 3-hexaprenyl-4-hydroxy-5-methoxybenzoate.	N/A
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 H2.	N/A
71420	The molecule is a hydrochloride resulting from the formal reaction of equimolar amounts of LY-310762 and hydrogen chloride. A potent and selective antagonist for the 5-hydroxytryptamine 1D (5-HT1D) receptor. It has a role as a receptor modulator and a serotonergic antagonist. It contains a LY-310762(1+).	N/A
49852330	The molecule is a 6-methoxy-3-methyl-2-all-trans-polyprenylhydroquinone in which the polyprenyl component is specified as all-trans-nonaprenyl. It is a 2-methoxy-3-methyl-6-all-trans-polyprenylhydroquinone and a member of hydroquinones.	N/A
6921809	The molecule is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of L-tryptophan; major species at pH 7.3. It is a tryptophan zwitterion and an amino acid zwitterion. It is a tautomer of a L-tryptophan.	N/A
91857703	The molecule is beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-GlcpNAc in which the configuration of the anomeric centre of the reducing-end N-acetylglucosamine residue is beta. It has a role as an epitope.	N/A
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 3-position of 1,3-dihydro-2H-pyrrol-2-one, which is substituted at the 5 position by a 1H-indol-3-yl group, where the newly-formed double bond has E configuration. It has a role as a bacterial metabolite, an antibacterial agent and an antifungal agent. It is an olefinic compound, a member of oxindoles and a member of pyrroles. It derives from a proviolacein.	N/A
45266885	The molecule is a quaternary ammonium salt obtained by formal methylation of the tertiary amino function of 4-diphenylacetoxy-N-methylpiperidine. It has a role as a cholinergic antagonist and a muscarinic antagonist.	N/A
53239770	The molecule is an amino tetrasaccharide that is 2-acetamido-2-deoxy-alpha-D-galactopyranosyl-(1->3)-alpha-D-galactopyranosyl-(1->3)-2-acetamido-2-deoxy-D-galactopyranose in which the hydroxy group at position 2 of the central alpha-D-galactopyranosyl moiety has been glycosylated by an alpha-L-fucopyranosyl group. It is an amino tetrasaccharide and a member of acetamides. It derives from an alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-alpha-D-Galp.	N/A
11988287	The molecule is an allaric acid anion that is the dianion resulting from the deprotonation of both the carboxy groups of allaric acid. It is a conjugate base of an allarate(1-).	N/A
135563767	The molecule is a dinucleotide comprising adenosine and guanosine connected by a 3'->5 linkage and with a phosphoric group at the 5'-terminus; major species at pH 7.3.	N/A
4108	The molecule is an ether that is 2-(1H-imidazol-1-yl)-1-(4-methoxyphenyl)ethanol in which the hydrogen of the hydroxy group has been substituted by a 3-(4-methoxyphenyl)propyl group. It has a role as a TRP channel blocker. It is a member of imidazoles, a monomethoxybenzene and an ether. It is a conjugate base of a SKF-96365 free base(1+).	N/A
13801083	The molecule is a C16 fatty acid having a (S)-hydroxy group at the 7-position; marker of early life stage mortality in trout and of physiologically active autotrophic bacteria in complex microbial communities. It is a conjugate acid of a (7S)-7-hydroxyoctadecenoate.	N/A
5095	The molecule is a quinoline that is 1,2-dihydroquinoline bearing three methyl substituents at position 2, 2 and 4 as well as an ethyl substituent at position 6. It has a role as an agrochemical, a herbicide, an UDP-glucuronosyltransferase activator, a neuroprotective agent, a Hsp90 inhibitor, a genotoxin and a food antioxidant. It is a member of quinolines and a tertiary amino compound.	N/A
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.	N/A
9727	The molecule is a phenethylamine alkaloid that is 4-(2-aminoethyl)phenol substituted by a hydroxy group at position 1 and a methyl group at the amino nitrogen. It has a role as a plant metabolite and an alpha-adrenergic agonist. It is a phenethylamine alkaloid, a member of phenols and a member of ethanolamines. It is a conjugate base of a synephrinium.	N/A
25128979	The molecule is an iminium betaine that consists of 4-2-[7-(diethylamino)-2-oxo-2H-chromen-3-yl]ethenylpyridine-3-sulfonate carryiing a 5-carboxypentyl substituent on the pyridine nitrogen. It has a role as a fluorochrome. It is an iminium betaine and an aminochromene.	N/A
6419961	The molecule is a 2-phenylcyclopropan-1-amine that is the (1S,2R)-enantiomer of tranylcypromine. It is a conjugate base of a (1S,2R)-tranylcypromine(1+). It is an enantiomer of a (1R,2S)-tranylcypromine.	N/A
7249	The molecule is a member of the class of phenols that is o-cresol in which the hydrogen para to the hydroxy group is replaced by a vinyl group. It is a member of phenols and a member of benzyl alcohols. It derives from an o-cresol.	N/A
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. The methyl ester of nocamycin E. It has a role as an antibacterial agent and a bacterial metabolite. It is a spiroketal, a methyl ester, a gamma-lactam, an organic heterotricyclic compound, an olefinic compound, an enol and a member of tetramic acids. It derives from a nocamycin E. It is a conjugate acid of a nocamycin I(1-).	N/A
30082	The molecule is a organic sodium salt that is the disodium salt of 5-acetamido-4-hydroxy-3-(phenyldiazenyl)naphthalene-2,7-disulfonic acid. It has a role as a histological dye. It contains a 5-acetamido-4-hydroxy-3-(phenyldiazenyl)naphthalene-2,7-disulfonate.	N/A
25203316	The molecule is a N-acylglycinate that is the conjugate base of glycodeoxycholic acid. It has a role as a human metabolite. It is a N-acylglycinate and a cholanic acid conjugate anion. It is a conjugate base of a glycodeoxycholic acid.	N/A
57328746	The molecule is a non-proteinogenic L-alpha-amino acid that is the O-carbamoyl derivative of L-serine. It is a non-proteinogenic L-alpha-amino acid and a L-serine derivative. It is a tautomer of an O-carbamoyl-L-serine zwitterion.	N/A
86290186	The molecule is a cardiolipin 70:6(2-) obtained by deprotonation of the phosphate OH groups of 1,1',2-trilinoleoyl-2'-palmitoleoyl cardiolipin; major species at pH 7.3. It is a conjugate base of a 1,1',2-trilinoleoyl-2'-palmitoleoyl cardiolipin.	N/A
33005	The molecule is a calcium salt with formula CCaO3. It has a role as an antacid, a food colouring, a food firming agent and a fertilizer. It is a calcium salt, a carbonate salt and a one-carbon compound.	N/A
6568	The molecule is a secondary alcohol that is isopentane substituted by a hydroxy group at position 1. It has a role as a Saccharomyces cerevisiae metabolite. It is an alkyl alcohol and a secondary alcohol. It derives from a hydride of an isopentane.	N/A
1570	The molecule is a monothiocarboxylic acid that is the thiolacid analogue of glycine. The parent of the class of thioglycines. It is an organosulfur compound and a member of thioglycines. It derives from an ethanethioic S-acid.	N/A
11966110	The molecule is a medium-chain unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-2-undecenoic acid. It is a medium-chain fatty acyl-CoA, a trans-2-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a trans-undec-2-enoic acid. It is a conjugate acid of a trans-2-undecenoyl-CoA(4-).	N/A
45480555	The molecule is a cephalosporin carboxylic acid anion having a 7beta-[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino side-chain, formed by proton loss from the carboxy group of the cephalosporin cefadroxil. It is a conjugate base of a cefadroxil.	N/A
10494	The molecule is a pentacyclic triterpenoid that is oleanane which has been substituted by hydroxy groups at the 3beta and 16beta positions, dehydrogenated to introduce a double bond at the 12-13 position, and in which the methyl substituent at position 17 has undergone oxidation to give 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, a secondary alcohol and a hydroxy carboxylic acid. It is a conjugate acid of a cochalate. It derives from a hydride of an oleanane.	N/A
72715771	The molecule is an organic anion obtained by deprotonation of the carboxy and one of the sulfo groups of A41030A; major species at pH 7.3. It is a conjugate base of an A41030A.	N/A
40565475	The molecule is conjugate base of 13,14-dihydro-15-keto-PGF2alpha. It is a conjugate base of a 13,14-dihydro-15-keto-PGF2alpha.	N/A
252379	The molecule is a 3-oxo Delta(4)-steroid that is androst-4-ene substituted by oxo groups at positions 3 and 17. It is a steroid hormone synthesized in the adrenal glands and gonads. It has a role as an androgen, a human metabolite, a Daphnia magna metabolite and a mouse metabolite. It is a 17-oxo steroid, an androstanoid and a 3-oxo-Delta(4) steroid.	N/A
7058055	The molecule is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of adenosine 3',5'-bismonophosphate; 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 an adenosine 3',5'-bismonophosphate.	N/A
52923860	The molecule is a phosphatidylcholine O-40:2 in which the alkyl and acyl groups at positions 1 and 2 are octadecyl and (13Z,16Z)-docosadienoyl respectively. It is a phosphatidylcholine O-40:2 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from a (13Z,16Z)-docosadienoic acid.	N/A
94204	The molecule is a pentacyclic triterpenoid that is 9beta,19-cyclolanost-25-ene substituted by an oxo group at position 3 and a beta-hydroxy group at position 17. 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 diol, a pentacyclic triterpenoid and a 3-oxo-5alpha-steroid. It derives from a hydride of a cycloartane.	N/A
71296178	The molecule is a branched amino heptasaccharide consisting of a linear sequence of N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, beta-D-galactosyl and N-acetyl-beta-D-glucosamine residues linked respectively (2->3), (1->3), (1->3) and (1->3), to each N-acetyl-beta-D-glucosamine residue of which is also linked an alpha-L-fucosyl residue, (1->4)-linked to the reducing-end residue and (1->3)-linked to the mid-chain one. It has a role as an epitope. It is an amino heptasaccharide and a glucosamine oligosaccharide.	N/A
71668261	The molecule is an ammonium ion resulting from the protonation of the non-acylated nitrogen of lorcaserin. It is a conjugate acid of a lorcaserin.	N/A
118797956	The molecule is an L-arginine derivative that is the ester 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, an alpha-amino acid ester and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate.	N/A
6324616	The molecule is a member of the class of rifamycins that is rifamycin SV lacking the O-methyl group at position 27. 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 27-O-demethylrifamycin SV(1-).	N/A
67550006	The molecule is a 2alpha-hydroxy steroid, a 3alpha-hydroxy steroid, a 22-hydroxy steroid, a 23-hydroxy steroid and a brassinosteroid. It has a role as a plant growth stimulator and a plant hormone.	N/A
6971029	The molecule is zwitterionic form of L-kynurenine 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 L-kynurenine.	N/A
45266513	The molecule is an azulenofuran that is decahydrooxireno[1,2]azuleno[6,5-b]furan-5(1aH)-one substituted by a hydroxy group at position 8, a methoxy group at position 5, a 2-hydroxypropan-2-yl group at position 11 and a methyl group at position 2. It has been isolated from the culture of the mangrove endophytic fungus Penicillium chermesinum. It has a role as a Penicillium metabolite. It is a member of phenols, an azulenofuran, a cyclic terpene ketone, an aromatic ether and a secondary alcohol.	N/A
1058	The molecule is an acyclic phosphorus acid anhydride obtained by condensation of two molecules of phosphoric acid. It has a role as an Escherichia coli metabolite. It is a phosphorus oxoanion and an acyclic phosphorus acid anhydride. It is a conjugate base of a diphosphate(1-). It is a conjugate acid of a diphosphate(3-).	N/A
24778759	The molecule is a 1,2-di-octadecenoyl-sn-glycero-3-phosphocholine in which the acyl group specified at positions 1 and 2 is 9Z)-octadecenoyl. It has a role as a human metabolite. It derives from an oleic acid.	N/A
72551546	The molecule is a single-stranded DNA oligonucleotide comprised of nine deoxyadenosine, eight thymidine, two deoxycytidine and two deoxyguanosine residues connected by 3'->5' phosphodiester linkages in the sequence A-A-A-A-A-T-C-C-T-T-T-T-T-G-G-A-T-T-A-A-A. Synthetic model oligodeoxyribonucleotide ligand.	N/A
23668197	The molecule is an inorganic sodium salt in which hypochlorite is the counterion. It has a role as a disinfectant and a bleaching agent. It contains a hypochlorite.	N/A
213031	The molecule is a hydroxypyridine that is pyridin-2-ol substituted by a chloro group at position 5, a hydroxy group at position 4 and a 3,4-dimethylpentyl group at position 6. It is a metabolite of the agrochemical chlorpyrifos. It has a role as a human urinary metabolite and a human xenobiotic metabolite. It is a chloropyridine, a hydroxypyridine, a member of monochlorobenzenes and a member of methylpyridines.	N/A
120282	The molecule is a member of the class of phenazines that is 5,10-dihydrophenazine substituted at position 1 by a carbamoyl group. It has a role as a bacterial metabolite. It is a member of phenazines and an aromatic amine. It is a conjugate acid of a 5,10-dihydrophenazine-1-carboxamide(1-).	N/A
70678657	The molecule is a beta-D-glucosiduronic acid that is the glucuronide conjugate of hydroxytryptophan. It has a role as a human urinary metabolite. It is a beta-D-glucosiduronic acid and a quinolinium ion. It derives from a hydroxytryptophan. It is a conjugate acid of a hydroxytryptophanate.	N/A
91828275	The molecule is a 2-oxo monocarboxylic acid anion resulting from the removal of a proton from both of the carboxy groups of (S)-3-hydroxy-2-oxobutanoic acid. It is a 3-hydroxy-2-oxo monocarboxylic acid anion and a hydroxy monocarboxylic acid anion. It derives from a butyrate. It is a conjugate base of a (S)-3-hydroxy-2-oxobutanoic acid.	N/A
9294	The molecule is a member of the class of the class of phenylethanolamines that is (1S)-2-(methylamino)-1-phenylethan-1-ol in which the pro-S hydrogen at position 2 is replaced by a methyl group. It has a role as a sympathomimetic agent, an anti-asthmatic drug, a bronchodilator agent, a vasoconstrictor agent, a central nervous system drug, a nasal decongestant, a xenobiotic and a plant metabolite. It is a secondary alcohol, a secondary amino compound and a member of phenylethanolamines. It is a conjugate base of a pseudoephedrine(1+).	N/A
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.	N/A
440233	The molecule is an aralkyl phosphate that is the O-phospho derivative of (R)-lactic acid. It is a substrate for phosphatase. It has a role as a fundamental metabolite. It derives from a (R)-lactic acid. It is a conjugate acid of a (R)-lactate(2-). It is an enantiomer of a (S)-lactic acid.	N/A
11657899	The molecule is a sulfonamide consisting of pyrimidine having a methoxy substituent at the 2-position and a 4-trifluoromethylbenzenesulfonamido group at the 4-position. It has a role as an antiinfective agent, a renal agent and a leprostatic drug. It is a member of pyrimidines, a sulfonamide and a sulfonamide antibiotic. It derives from a sulfanilamide.	N/A
51351777	The molecule is an N-acetyl-L-amino acid anion that is the conjugate base of N(alpha)-acetyl-L-arginine, arising from deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a N(alpha)-acetyl-L-arginine.	N/A
10624721	The molecule is a monohydroxyflavanone that is (2S)-flavanone substituted by a hydroxy group at position 5, a methoxy group at position 7 and a (1E)-3-phenyl-2-(prop-1-en-2-yl)tetrahydro-2H-pyran ring fused across positions 6 and 7. Isolated from the leaves of Macaranga tanarius, it exhibits antineoplastic and radical scavenging activities. It has a role as a metabolite, an antineoplastic agent and a radical scavenger. It is a monohydroxyflavanone, a monomethoxyflavanone and a member of 4'-hydroxyflavanones.	N/A
133019	The molecule is the 7alpha-hydroxy derivative of cholesterol. It has a role as a mouse metabolite. It is a 7alpha-hydroxy steroid, an oxysterol and a 3beta-hydroxy-Delta(5)-steroid. It derives from a cholesterol.	N/A
90657282	The molecule is a member of the class of pyranopyrroles that is 2-pyranopyrrole-3,5-dione carrying a gem-dimethyl group at position 4. It has a role as a metabolite.	N/A
20056425	The molecule is a carboxylic ester that is the resulting from the formal condensation of the carboxy group of 2-(4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxyphenoxy)propanoic acid with the hydroxy group of 2-ethoxyethanol. It is an aromatic ether, an organochlorine compound, an organofluorine compound, a member of pyridines and a carboxylic ester. It derives from a 2-(4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxyphenoxy)propanoic acid and a 2-ethoxyethanol.	N/A
10073180	The molecule is a cytotoxic anthracycline antibiotic that is produced by Streptomyces peucetius var. carminatus (a biochemical mutant of Streptomyces peucetius var. caesius), and is active against P-388 murine leukemia. It has a role as an antineoplastic agent and a bacterial metabolite. It is an anthracycline antibiotic, an aminoglycoside antibiotic, a member of p-quinones, a member of tetracenequinones and a tertiary alcohol. It is a conjugate base of a 13-deoxycarminomycin(1+). It derives from a hydride of a tetracene.	N/A
54711003	The molecule is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 5-amino-2-chloro-4-(2-hydroxymuconoyl)pyridazin-3(2H)-one with the amino group of hydroxylamine. It is a member of pyridazines, an organochlorine compound, a monocarboxylic acid amide, an enol and a biaryl. It derives from a nicotinic acid.	N/A
5702609	The molecule is the naturally occurring (1'S)-(+) enantiomer of abscisic acid. It is an important sesquiterpenoid plant hormone which acts as a regulator of plant responses to environmental stresses such as drought and cold. It has a role as a plant hormone and a plant metabolite. It is a conjugate acid of a (+)-abscisate. It is an enantiomer of a (-)-abscisic acid.	N/A
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-oxotetradecyl group.	N/A
71297545	The molecule is an amino octasaccharide consisting of four beta-D-galactopyranosyl-(1->4)-beta-D-N-acetylglucosamine disaccharides linked together by (1->3) glycosidic linkage, but with beta-D-glucopyranose replacing beta-D-N-acetylglucosamine as the terminal monosaccharide.	N/A
5312351	The molecule is a hexadecenoic acid in which the double bond is located at position 6 (the Z-geoisomer). A major component of human sebaceous lipids that is involved in skin self-sterilisation and atopic dermatitis amelioration. It has a role as an antibacterial agent, an antipsoriatic and a metabolite. It is a conjugate acid of a sapienate.	N/A
5365371	The molecule is a primary fatty amide resulting from the formal condensation of the carboxy group of (15Z)-tetracosenoic acid with ammonia. It derives from a (15Z)-tetracosenoic acid.	N/A
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.	N/A
24779116	The molecule is a phosphatidylcholine 42:1 in which the acyl groups specified at positions 1 and 2 are tetracosanoyl and (9Z)-octadecenoyl respectively. It derives from an oleic acid and a tetracosanoic acid.	N/A
15385440	The molecule is an anthocyanin cation that is delphinidin substituted at position 3 by a 6-O-acetyl-beta-D-glucosyl residue It has a role as a metabolite. It is a beta-D-glucoside, an anthocyanin cation and an aromatic ether. It derives from a delphinidin.	N/A
25200933	The molecule is a UDP-D-galactose(2-) in which the anomeric centre of the galactose moiety has alpha-configuration. It is an UDP-D-galactose(2-) and an UDP-monosaccharide(2-). It is a conjugate base of an UDP-alpha-D-galactose.	N/A
12228	The molecule is a member of the class of formamides that is formamide in which the amino hydrogens are replaced by methyl groups. It has a role as a polar aprotic solvent and a hepatotoxic agent. It is a volatile organic compound and a member of formamides. It derives from a formamide.	N/A
56927956	The molecule is the organosulfonate oxoanion that is the trianion of Reactive Blue 5, 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.	N/A
74989	The molecule is a hydroxychrysene that is chrysene in which the hydrogen at position 6 has been replaced by a hydroxy group. It is a metabolite of the polycyclic aromatic hydrocarbon chrysene. It has a role as a xenobiotic metabolite.	N/A
160453	The molecule is an N-acylglutamic acid in which the N-acyl group is specified as indol-3-ylacetyl. It has a role as a metabolite. It is a N-acyl-L-glutamic acid and an indoleacetic acid amide conjugate. It derives from an indole-3-acetic acid. It is a conjugate acid of a N-(indol-3-ylacetyl)-L-glutamate(2-).	N/A
50900596	The molecule is a synthetic morphinane alkaloid that is morphinone in which the enone double bond has been reduced to a single bond, the hydrogen at position 14 has been replaced by a hydroxy group, and the methyl group attached to the nitrogen has been replaced by an ethyl group. A specific opioid antagonist, it is used (commonly as its hydrochloride salt) to reverse the effects of opioids, both following their use of opioids during surgery and in cases of known or suspected opioid overdose. It has a role as a mu-opioid receptor antagonist, a central nervous system depressant and an antidote to opioid poisoning. It is an organic heterotetracyclic compound, a morphinane alkaloid and a tertiary alcohol. It is a conjugate base of a naloxone(1+). It derives from a hydride of a morphinan.	N/A
115254	The molecule is a serine derivative in which L-serine is substituted on oxygen by a pantetheine 4'-phosphate group. It is a non-proteinogenic L-alpha-amino acid and a L-serine derivative. It contains a pantetheine 4'-phosphate group.	N/A
16069997	The molecule is a prostaglandin carboxylic acid anion that is the conjugate base of 15-deoxy-Delta(12,14)-prostaglandin A1, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 15-deoxy-Delta(12,14)-prostaglandin A1.	N/A
56927836	The molecule is a nucleoside that is one of the homologues in the mixture that is tunicamycin, characterised by a 15-methylhexadec-2-enoyl fatty acyl substituent on the amino group of the tunicamine moiety. It has a role as an antimicrobial agent.	N/A
16498	The molecule is a hydroquinone that is propofol which is substituted by a hydroxy group at position 4. It is a metabolite of the short acting anaesthetic drug, propofol. It has a role as a drug metabolite. It derives from a propofol.	N/A
53477667	The molecule is an organophosphate oxoanion that is the trianion of beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol arising from deprotonation of both free diphosphate OH groups and the carboxy group of the glucuronic acid residue; major species at pH 7.3. It is a conjugate base of a beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol.	N/A
5352001	The molecule is a dimethoxyflavone that is kaempferol in which the hydroxy groups at position 4' and 7 have been replaced by methoxy groups. It is a component of bee glue and has been isolated from several plant species including Betula exilis, Zingiber mekongense and Alpinia flabellata. It has a role as an antioxidant and a plant metabolite. It is a dimethoxyflavone, a dihydroxyflavone and a member of flavonols. It derives from a kaempferol.	N/A
90659817	The molecule is a tetrapeptide hydroxamate siderophore that is isolated from Streptomyces coelicolor. It has a role as a siderophore and a bacterial metabolite. It is a tetrapeptide, a hydroxamic acid and a member of formamides. It is a conjugate base of a coelichelin(3-).	N/A
25201322	The molecule is a peptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of dapdiamide C; major species at pH 7.3. NB Although the relative configuration of the epoxide moiety has been assigned as trans, it has not yet been established whether the absolute configuration is R,R (as drawn) or S,S. It has a role as a bacterial metabolite. It is a tautomer of a dapdiamide E.	N/A
25200643	The molecule is an ammonium ion that is the conjugate acid of 4-(methylamino)butanoate. It is a conjugate acid of a 4-(methylamino)butanoate. It is a tautomer of a 4-(methylamino)butanoate.	N/A
9547072	The molecule is a 1-acyl-sn-glycero-3-phosphoethanolamine in which the 1-acyl group is specified as oleoyl. It has a role as a human metabolite. It derives from an oleic acid. It is a tautomer of a 1-oleoyl-sn-glycero-3-phosphoethanolamine zwitterion.	N/A
7420	The molecule is a monohydroxybenzoic acid that is benzoic acid substituted by a hydroxy group at position 3. It has a role as a plant metabolite. It is a conjugate acid of a 3-hydroxybenzoate.	N/A
15341631	The molecule is a brassinosteroid that is 23,24-bisnor-chol-4-en-22-oic acid bearing an additional hydroxy substituent at position 3. It is a brassinosteroid, a 3-oxo-Delta(4) steroid and a 3-oxo-Delta(4) steroid. It is a conjugate acid of a (25R)-Delta(4)-dafachronate.	N/A
129011055	The molecule is a methyl glycoside that consists of a 4-O-(5-aminopentyl)-alpha-D-mannose residue and three N-formyl-alpha-D-perosamine residues linked sequentially (1->2), (1->3) and (1->2) and linked at the reducing end glycosidically to a methyl group. It is a methyl glycoside and a trisaccharide derivative.	N/A
71581194	The molecule is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoyl-CoA. It is a conjugate base of a (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoyl-CoA.	N/A
3476	The molecule is a pyridinecarboxamide obtained by formal condensation of the carboxy group of 5-methyl-7-oxo-5,6,7,8-tetrahydropyridine-2-carboxylic acid with the amino group of 3-(3-methylpentan-3-yl)-1,3-oxazol-2-amine. It is a pyridinecarboxamide, a sulfonamide, a member of 1,3-oxazoles and a pyridinecarboxamide.	N/A
24778624	The molecule is a phosphatidylcholine 32:2 in which the acyl groups at C-1 and C-2 are tetradecanoyl and (9Z,12Z)-octadecadienoyl respectively. It has a role as a mouse metabolite. It is a phosphatidylcholine 32:2 and a tetradecanoate ester. It derives from a linoleic acid.	N/A
44602469	The molecule is a flavonoid oxoanion that is a tetraanionic form of kaempferol 3,3'-bissulfate. 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 kaempferol 3,3'-bissulfate(3-).	N/A
5242254	The molecule is a hydracid and a one-carbon compound. It is a conjugate acid of a selenocyanate. It is a tautomer of an isoselenocyanic acid.	N/A
56955919	The molecule is a doubly-charged S-alkyl thiosulfate anion obtained by deprotonation of both thiosulfate OH grous of thiosultap. It is a conjugate base of a thiosultap(1-).	N/A
57339249	The molecule is an imidazolium ion resulting from the protonation of the imidazole ring of hydroxyimidazole. It is a conjugate acid of a hydroxyimidazole.	N/A
195870	The molecule is the phosphate ester of phosphoric acid. It has a role as an Escherichia coli metabolite. It derives from a diphosphoric acid. It is a conjugate acid of a diphosphate(3-).	N/A
2090	The molecule is a member of the class of guanidines that is decane having guanidino groups at the 1- and 10-positions. It has a role as a hepatotoxic agent, a hypoglycemic agent and a nephrotoxin. It is a conjugate base of a synthalin A(2+). It derives from a hydride of a decane.	N/A
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 a xenobiotic, an insecticide, a melanin synthesis inhibitor and an antifungal agrochemical. It is a diastereoisomeric mixture and an amide fungicide. It contains a (1R,2S)-diclocymet and a (1R,2R)-diclocymet.	N/A
5327035	The molecule is a polyprenylhydroquinone that is 2-methylbenzene-1,4-diol substituted by a geranylgeranyl group at position 6. It is a polyprenylhydroquinone and a member of hydroquinones.	N/A
53957446	The molecule is the neutral species of thymidine 5'-monophosphate (2'-deoxythymidine 5'-monophosphate). It has a role as a fundamental metabolite. It is a conjugate acid of a dTMP(-). It is an enantiomer of a 1-(2-deoxy-5-O-phosphono-beta-L-ribofuranosyl)thymine.	N/A
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.	N/A
70698075	The molecule is a quassinoid that is picras-3-ene substituted by hydroxy groups at positions 1, 11, 12, 15 and 21 and oxo groups at positions 2 and 16. 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, an enone, a pentol, an organic heterotetracyclic compound, a quassinoid and a secondary alpha-hydroxy ketone. It derives from a hydride of a picrasane.	N/A
70164	The molecule is a benzoate ester that is the methyl ester of vanillic acid. It has a role as an antioxidant and a plant metabolite. It is a benzoate ester, a member of phenols and an aromatic ether. It derives from a vanillic acid.	N/A
51651466	The molecule is a docosanoid anion that is the conjugate base of 17(R)-HDoHE arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It has a role as a human xenobiotic metabolite and a mouse metabolite. It is a docosanoid anion, a long-chain fatty acid anion, a hydroxy fatty acid anion, a polyunsaturated fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a 17(R)-HDoHE.	N/A
53297328	The molecule is a cyclic hexapeptide echinocandin antibiotic isolated from Aspergillus spp. By inhibiting the conversion of lanosterol to ergosterol, it invades a fungus' ability to synthesize cell walls. A modified form of echinocandin B, 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.	N/A
306131	The molecule is a branched-chain amino acid that consists of glycine in which one of the hydrogens attached to the alpha-carbon is substituted by an isopropyl group. It has a role as a plant metabolite and a Daphnia magna metabolite. It is a branched-chain amino acid and an alpha-amino acid. It contains an isopropyl group. It is a conjugate base of a valinium. It is a conjugate acid of a valinate.	N/A
24798705	The molecule is an abscisic acid anion derived from (+)-abscisic acid. It is a 2-cis-abscisate and an apo carotenoid sesquiterpenoid. It is a conjugate base of a (+)-abscisic acid.	N/A
70697965	The molecule is a polycyclic cage that is the methyl ester derivative of platencin A3. 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 A3.	N/A
135398696	The molecule is a member of pyrazines. It has a role as a member of oxidized luciferins. It derives from an Oplophorus luciferin.	N/A
56936054	The molecule is a fatty amide resulting from the formal condensation of the carboxy group of (9Z)-hexadecenoic acid with the amino group of fatty amide. It has a role as a human metabolite. It is a N-acylethanolamine, a fatty amide and a N-(monounsaturated fatty acyl)ethanolamine. It derives from a palmitoleic acid.	N/A
54580211	The molecule is a quercetin O-glucoside that is 3-O-methylquercetin attached to a beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It has been isolated from Ophioglossum pedunculosum and Lepisorus contortus. It has a role as a metabolite and a plant metabolite. It is a quercetin O-glucoside, a beta-D-glucoside and a monosaccharide derivative.	N/A
6610292	The molecule is a nine-membered ketoaldonic acid derivative that is 5,7-diacetamido-3,5,7,9-tetradeoxynon-2-ulopyranosonic acid having L-glycero-alpha-L-manno-configuration. It is a conjugate acid of a pseudaminate.	N/A
45266570	The molecule is an acyl-CoA(4-) that is the tetraanion of isovaleryl-CoA arising from deprotonation of phosphate and diphosphate functions. It has a role as a human metabolite. It is a conjugate base of an isovaleryl-CoA.	N/A
72190300	The molecule is a FAHFA 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 FAHFA and a long-chain fatty acid. It derives from a hexadecanoic acid and an octadecanoic acid. It is a conjugate acid of a 5-PAHSA(1-).	N/A
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 2-hydroxy-3-methylnonanoic acid. It has a role as a mouse metabolite. It derives from a 2-hydroxy-3-methylnonanoic acid. It is a conjugate acid of a S-(2-hydroxy-3-methylnonanoyl)-4'-phosphopantetheine(2-).	N/A
57339313	The molecule is a trisaccharide consisting of two beta-D-glucopyranose residues and a beta-D-xylopyranose residue joined in sequence by (1->2) glycosidic bonds. It derives from a beta-D-Glcp-(1->2)-beta-D-Xylp.	N/A
135926623	The molecule is a nucleotide-sugar oxoanion obtained by deprotonation of the carboxy and diphosphate OH groups of GDP-4-dehydro-beta-L-arabinopyranose; major species at pH 7.3. It is a conjugate base of a GDP-4-dehydro-beta-L-arabinopyranose.	N/A
3080627	The molecule is a pentonic acid that is the 2-deoxy derivative of D-ribonic acid. It has a role as a human metabolite. It derives from a D-ribonic acid. It is a conjugate acid of a 2-deoxy-D-ribonate.	N/A
6862	The molecule is a naphthoic acid carrying a carboxy group at position 1. It has a role as a fungal xenobiotic metabolite and a bacterial xenobiotic metabolite. It is a conjugate acid of a 1-naphthoate.	N/A
90659076	The molecule is a 3beta-hydroxy-4alpha-methylsteroid-4beta-carboxylate resulting from the deprotonation of the carboxy group of 3beta-hydroxy-4alpha-methyl-5alpha-cholesta-8,24-diene-4beta-carboxylic acid. The major species at pH 7.3. It is a conjugate base of a 3beta-hydroxy-4alpha-methyl-5alpha-cholesta-8,24-diene-4beta-carboxylic acid.	N/A
126843503	The molecule is the ring-opened aldehydo-form of L-galactose 6-phosphate. It has a role as a metabolite. It derives from an aldehydo-D-galactose. It is a conjugate acid of an aldehydo-L-galactose 6-phosphate(2-).	N/A
443992	The molecule is an N-acyl-L-amino acid that is L-glutamic acid in which one of the amine hydrogens is substituted by an acetyl group. It has a role as a Saccharomyces cerevisiae metabolite and a human metabolite. It is a N-acetyl-L-amino acid and a N-acyl-L-glutamic acid. It derives from a L-glutamic acid. It is a conjugate acid of a N-acetyl-L-glutamate(1-).	N/A
135398664	The molecule is a member of the class of imidazoles carrying an alpha-(biphenyl-4-yl)benzyl substituent at position 1. It is a member of imidazoles and a member of biphenyls.	N/A
92136105	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, a long-chain fatty acid and a monounsaturated fatty acid.	N/A
44263840	The molecule is a calcheamicin in which contains 3-O-methyl-alpha-L-rhamnosyl, 2,6-dideoxy-4-thio-beta-D-ribo-hexopyranosyl, and 4-amino-4,6-dideoxy-2-O-[2,4-dideoxy-4-(ethylamino)-3-O-methyl-alpha-L-threo-pentopyranosyl]-alpha-L-idopyranose units and in which the aromatic ring contains an iodo substituent. It has a role as a metabolite and an antineoplastic agent. It is an organoiodine compound, a calicheamicin and an enediyne antibiotic.	N/A
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.	N/A
71581225	The molecule is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 27 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.	N/A
24779323	The molecule is a phosphatidylcholine O-36:0 in which the alkyl and acyl groups specified at positions 1 and 2 are octadecyl and octadecanoyl respectively. It is a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine and a phosphatidylcholine O-36:0. It derives from an octadecanoic acid.	N/A
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.	N/A
6992031	The molecule is the (S)-(-)-enantiomer of bupivacaine(1+). It is a conjugate acid of a levobupivacaine. It is an enantiomer of a dextrobupivacaine(1+).	N/A
11106	The molecule is a member of the class of aminoacridines that is acridine carrying two dimethylamino substituents at positions 3 and 6. The hydrochloride salt is the fluorescent dye 'acridine orange', used for cell cycle determination. It has a role as a fluorochrome and a histological dye. It is a member of aminoacridines, an aromatic amine and a tertiary amino compound.	N/A
49791961	The molecule is trianion of 3-(2,3-dihydroxy-4-oxocyclohexa-1,5-dien-1-ylidene)pyruvic acid arising from deprotonation of both carboxylic acid groups. It is a conjugate base of a 3-(2,3-dihydroxy-4-oxocyclohexa-1,5-dien-1-ylidene)pyruvic acid.	N/A
91850734	The molecule is a glucotriose consisting of two alpha-D-glucose residues and a beta-D-glucose at the reducing end joined in sequence by (1->4) glycosidic linkages. It is a glucotriose and a D-Glcp-(1->4)-alpha-D-Glcp-(1->4)-beta-D-Glcp.	N/A
71581011	The molecule is a monounsaturated fatty acyl-CoA(4-) resulting from the deprotonation of the phosphate and diphosphate OH groups of erucoyl-CoA. It is a monounsaturated fatty acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of an erucoyl-CoA.	N/A
17969016	The molecule is a C-nitro compound in which the nitro group is attached at C-4 of m-cresol. It derives from a m-cresol.	N/A
3955344	The molecule is an organic sodium salt that is the monosodium salt of 4-hydroxy-1,3-dioxo-3,4-dihydroanthracene-2-sulfonic acid. It forms bright red lakes with calcium and is a useful red nuclear staining lake with aluminum. It has a role as a histological dye and a fluorochrome. It contains a nuclear fast red(1-).	N/A
135567331	The molecule is a (2'->5')-dinucleotide composed of two guanosine residues with a triphosphate group at the 5' terminus. It has a role as an antiviral agent and a bacterial metabolite. It is a conjugate acid of a guanosine 5'-[beta,gamma-imido]triphosphate(4-).	N/A
69310	The molecule is a triglyceride obtained by acylation of the three hydroxy groups of glycerol by lauric (dodecanoic) acid. It is a triglyceride and a dodecanoate ester.	N/A
25273632	The molecule is a 1-[2,6-dichloro-4-(2,4-dichlorophenyl)-2-[4-(phenylsulfanyl)benzyl]oxyethyl]imidazole that is the (S)-enantiomer of fenticonazole. It is a conjugate base of a (S)-fenticonazole(1+). It is an enantiomer of a (R)-fenticonazole.	N/A
71768071	The molecule is a cytochalasan alkaloid found in Chaetomium globosum and Chaetomium subaffine. It has a role as a Chaetomium metabolite. It is a cytochalasan alkaloid, a member of indoles and a macrocycle.	N/A
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 nonasaccharide moiety attached via a beta-(1->4)-linkage and an L-Fuc residue attached via an alpha-(1->3)-linkage.	N/A
52937073	The molecule is a member of the class of oxanes that is oxane which is substituted by a [(1-methylpiperidin-2-yl)carbonyl]oxy group at position 3. It has a role as a plant metabolite. It is a member of piperidines, a tertiary amino compound, an oxacycle and a cyclic ketone.	N/A
16656807	The molecule is a monohydroxybenzoic acid that is 4-hydroxybenzoic acid in which the hydrogen at position 3 has been replaced by a 3-amino-2-cyanoethyl group. It is an aromatic ketone, a monohydroxybenzoic acid, a member of phenols and a secondary amino compound.	N/A
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 metabolite. It derives from a hexadecanoic acid.	N/A
11459958	The molecule is a hydroxyisoflavanone that is isoflavanone with hydroxy substituents at positions 2, 7 and 4'. It is a hydroxyisoflavanone and a lactol.	N/A
131953079	The molecule is a tetrapeptide comprising L-tryptophan, L-lysine, L-cysteine, and glycine joined in sequence by peptide linkages. It has a role as an epitope.	N/A
24779559	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 linoleoyl respectively. It derives from a linoleic acid and an octadecanoic acid. It is a conjugate acid of a 1-stearoyl-2-linoleoyl-sn-glycero-3-phosphate(2-).	N/A
71464606	The molecule is a tetrapeptide composed of L-arginine, L-asparagine, glycine, and L-glutamine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-arginine, a L-asparagine, a glycine and a L-glutamine.	N/A
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.	N/A
2859799	The molecule is a racemate comprising equimolar amounts of R- and S-monastrol. It has a role as an antineoplastic agent, an EC 3.5.1.5 (urease) inhibitor, an antileishmanial agent and an antimitotic. It contains a (R)-monastrol and a (S)-monastrol.	N/A
86289844	The molecule is an omega-hydroxy fatty acid ascaroside that is oscr#10 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#10 and a (3R)-3,9-dihydroxydecanoic acid. It is a conjugate acid of a bhos#10(1-).	N/A
11570897	The molecule is a glycosyloxyflavone that is luteolin substituted by a beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage. It has a role as an antioxidant and a plant metabolite. It is a beta-D-glucoside, a glycosyloxyflavone, a trihydroxyflavone and a monosaccharide derivative. It derives from a luteolin. It is a conjugate acid of a luteolin 7-O-beta-D-glucoside(1-).	N/A
33637	The molecule is a member of the class of toluenes that is toluene in which the hydrogen at position 3 has been replaced by a methoxy group. It is the major scent compound of many rose varieties. It has a role as a fragrance and a plant metabolite. It is a member of toluenes and a member of methoxybenzenes.	N/A
50900595	The molecule is a tetracyclic diterpenoid isolated from the stems of Aglaia abbreviata. It has a role as a plant metabolite. It is a tetracyclic diterpenoid, a cyclic ether, a tertiary alcohol and a member of phenols.	N/A
708857	The molecule is a member of the class of thioxanthenes that is thioxanthine in which the hydrogen attached to the nitrogen at position 1 is replaced by a methyl group. It has a role as a H1-receptor antagonist, an anti-allergic agent, a sedative, an anti-allergic agent and a  carcinogenic agent. It is a member of thioxanthenes and a tertiary amine.	N/A
6422	The molecule is a monocarboxylic acid that is acetic acid in which two of the methyl hydrogens are substituted by fluorines. It is a monocarboxylic acid and an organofluorine compound. It derives from an acetic acid. It is a conjugate acid of a difluoroacetate.	N/A
34633	The molecule is a member of the class of phenothiazines that is 10H-phenothiazine substituted by an ethoxy group at position 3 and a 3-(morpholin-4-yl)propyl group at position 2. It has a role as a phenothiazine antipsychotic drug. It is a member of morpholines, a member of phenothiazines, a tertiary amino compound and an ethyl ester.	N/A
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 octadecanoic acid and an acetic acid.	N/A
25018459	The molecule is a homodetic cyclic peptide composed of L-Phe, L-Pro, L-Trp, L-Asn, L-Gln, L-Tyr, L-Val, L-Orn, and L-Leu residues coupled in sequence and cyclised head-to-tail. It has a role as an antibacterial agent and a metabolite. It is a homodetic cyclic peptide and a macrocycle.	N/A
72551570	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,13Z)-3-hydroxyicosenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA, an unsaturated fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It is a conjugate acid of a (3R,13Z)-3-hydroxyicosenoyl-CoA(4-).	N/A
5459852	The molecule is a sulfonium betaine obtained by deprotonation of the carboxy group of S-adenosyl-L-methionine. Major microspecies at pH 7.3 It is a L-alpha-amino acid anion and a sulfonium betaine. It is a conjugate base of a S-adenosyl-L-methionine.	N/A
3202	The molecule is a quaternary ammonium ion in which the nitrogen is substituted with three methyl groups and a 2-hydroxypropyl group. Parasympathomimetic bronchoconstrictor drug used in clinical diagnosis. It has a role as a muscarinic agonist, a bronchoconstrictor agent, an epitope, a cholinergic agonist and a vasodilator agent. It is a quaternary ammonium ion and an aromatic amine.	N/A
11751458	The molecule is a scalarane sesterterpenoid with formula C26H40O3, originally isolated from the marine sponge Hyrtios erecta. It has a role as a marine metabolite. It is a gamma-lactone, an organic heteropentacyclic compound, a scalarane sesterterpenoid, a secondary alcohol, a terpene lactone and an enol.	N/A
70678949	The molecule is a phosphatidylinositol mannoside having two alpha-D-mannosyl residues attached at the 2- and 6-positions of the inositol and a 1,2-di-O-hexadecanoyl-sn-glycero-3-phosphono group at the 1-position. It has a role as an epitope.	N/A
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.	N/A
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-).	N/A
25201337	The molecule is an organic anion obtained by selective deprotonation of the 2-hydroxy group of norsolorinic acid. It is a conjugate base of a norsolorinic acid. It is a conjugate acid of a norsolorinate(2-).	N/A
91847929	The molecule is a disaccharide consisting of beta-D-xylose and beta-D-glucose linked via a 1->2 glycosidic bond. It derives from a beta-D-glucose and a beta-D-xylose.	N/A
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. It has a role as a bacterial metabolite. It is an enone, a butenolide and a monoalkyl phosphate. It is a conjugate acid of a [4-(6-methylheptanoyl)-5-oxo-2,5-dihydrofuran-3-yl]methyl phosphate(2-).	N/A
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.	N/A
10129879	The molecule is the stable isotope of knipholone with relative atomic mass 40.973964, 99.8 atom percent natural abundance and nuclear spin 7/2.	N/A
8421	The molecule is an aromatic ether that is 2-methoxyphenol substituted by a 3-aminopropyl group at position 4. It has a role as an antiinfective agent and a drug allergen. It is a substituted aniline, an aromatic ether and a primary amino compound.	N/A
135563735	The molecule is a zwitterion obtained by transfer of a proton from the 2-hydroxy group to the 1-amino group of 11a-hydroxytetracycline. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a zwitterion and an an 11a-hydroxytetracyline zwitterion. It is a tautomer of an 11a-hydroxytetracycline.	N/A
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 any cholestenoic acid.	N/A
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 has a role as a human metabolite. It is a conjugate base of a prostaglandin D1.	N/A
24848269	The molecule is an ammonium ion resulting from the protonation of the nitrogen of (S)-benproperine. It is a conjugate acid of a (S)-benproperine. It is an enantiomer of a (R)-benproperine(1+).	N/A
21604869	The molecule is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of alpha-NADPH; major species at pH 7.3. It is a conjugate base of an alpha-NADPH.	N/A
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, a methoxy group at the 4' position and a prenyl group at position 5'. 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.	N/A
90657815	The molecule is a carotenoid ether that is spirilloxanthin substituted at position 2 by a hydroxy group. It is a carotenoid ether and a carotenol. It derives from a spirilloxanthin.	N/A
25137933	The molecule is a phosphate monoester that is 1,3-dihydroxypentane-2,4-dione carrying a phospho at position 1. It has a role as a bacterial metabolite. It is a beta-diketone, a secondary alcohol, a phosphate monoester, a methyl ketone and a secondary alpha-hydroxy ketone. It is a conjugate acid of a 1-deoxy-D-threo-pentofuranate(2-).	N/A
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.	N/A
6452296	The molecule is a steroid ester that is the O-succinoyl derivative of 11alpha-hydroxyprogesterone. 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 an 11alpha-hydroxyprogesterone.	N/A
86290149	The molecule is an acyl-CoA(4-) resulting from the removal of all four protons from the phosphate and diphosphate groups of (25S)-3-oxocholest-4-en-26-oyl-CoA; major species at pH 7.3.	N/A
1286902	The molecule is a member of the class of quinolones that is the amide obtained from formal condensation of the carboxy group of 1-allyl-4-hydroxy-2-oxo-1,2-dihydroquinoline-3-carboxylic acid with the amino group of 2-amino-4-phenyl-1,3-thiazole. It is a member of 1,3-thiazoles, a monocarboxylic acid amide, a monohydroxyquinoline and a quinolone.	N/A
56927987	The molecule is an organoammonium salt resulting from the mixing of equimolar amounts of tert-butylamine and ethylamine. It contains a tert-butylammonium and an ethylaminium.	N/A
24906329	The molecule is a 3-hydroxy fatty acyl-CoA in which the 3-hydroxy fatty acyl group is specified as 3-hydroxyicosanoyl. 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-hydroxyicosanoic acid. It is a conjugate acid of a 3-hydroxyicosanoyl-CoA(4-).	N/A
118987321	The molecule is a sphingomyelin 41:1 obtained by formal condensation of the carboxy group of tetracosanoic 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 tetracosanoic acid.	N/A
122391246	The molecule is a pentacyclic triterpenoid that is the 23-monomethyl ester of gypsogenic acid. It has been isolated from Pisonia aculeata. It has a role as a metabolite and a plant metabolite. It is a hydroxy carboxylic acid, a pentacyclic triterpenoid and a carboxylic ester. It derives from a gypsogenic acid. It derives from a hydride of an oleanane.	N/A
71296143	The molecule is an organic anion obtained by deprotonation of the 5- and 7-hydroxy groups of pelargonidin 3-O-[beta-D-glucosyl-(1->2)-alpha-L-rhamnoside]. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a pelargonidin 3-O-[beta-D-glucosyl-(1->2)-alpha-L-rhamnoside].	N/A
23676771	The molecule is an organic sodium salt resulting from the replacement of the proton from the carboxy group of 3-hydroxybutyric acid by a sodium ion. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It contains a 3-hydroxybutyrate.	N/A
45480634	The molecule is a quaternary ammonium salt that is the hydroxide of trimethylsilylamine. It is a derivatisation agent used in gas chromatography/mass spectrometry applications. It has a role as a chromatographic reagent. It contains a trimethylsilylamine.	N/A
20848909	The molecule is a 2-oxo monocarboxylic acid anion that is the conjugate base of 2-aminophenylglyoxylic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a 2-aminophenylglyoxylic acid.	N/A
45266584	The molecule is tetraanion of caffeoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a caffeoyl-CoA.	N/A
86289418	The molecule is the carbohydrate acid derivative anion formed from beta-D-GlcA-(1->3)-beta-D-Gal-OC6H4-4-OMe by loss of a proton from its carboxy group. It is a conjugate base of a beta-D-GlcA-(1->3)-beta-D-Gal-OC6H4-4-OMe.	N/A
86289508	The molecule is a member of the class of tetracenomycins that is 8-demethyltetracenomycin 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 a tetracenomycin, a member of phenols, an enone, an alpha-L-rhamnoside, an enol ether, a monosaccharide derivative, a methyl ester, a cyclic ketone and a tertiary alpha-hydroxy ketone. It derives from a tetracenomycin C.	N/A
11966204	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 (E)-hex-4-enoic acid. It is a medium-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a trans-hex-4-enoic acid. It is a conjugate acid of an (E)-hex-4-enoyl-CoA(4-).	N/A
91855200	The molecule is a branched pentasaccharide consisting of a D-GlcNAc residue at the reducing end with an alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc moiety attached via a beta-(1->4) linkage. It has a role as a carbohydrate allergen. It is an amino pentasaccharide and a paucimannose N-glycan.	N/A
52951404	The molecule is a scalarane sesterterpenoid that is the deoxo derivative of 12-epi-scalarin. It has been isolated from the sponge,Hyattella species. It has a role as an animal metabolite. It is an organic heteropentacyclic compound, a scalarane sesterterpenoid and an acetate ester. It derives from a 12-epi-scalarin.	N/A
13185	The molecule is an alpha,omega-dicarboxylic acid that is octadecane in which both terminal methyl groups have been replaced by carboxy groups. It is an alpha,omega-dicarboxylic acid and an octadecane. It is a conjugate acid of an octadecanedioate and an octadecanedioic acid anion.	N/A
56965901	The molecule is a member of the class of pyrazoles that is 1H-pyrazole which is substituted by a 2-(2,4-dichlorophenyl)-6-quinolyl group at position 1, 1,2-thiazol-3-yl group at position 5, and by a (2-isopropyl-2-oxoethyl)nitrilo group at position 4. It is a member of pyrazoles, a dichlorobenzene, a member of thiadiazoles, a tertiary carboxamide, a member of pyrazoles, a dichlorobenzene and a pyrazole pesticide.	N/A
131708333	The molecule is a heparin decasaccharide 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-glucopyranosy	N/A
15689656	The molecule is a lignan that consists of (+)-lyoniresinol attached to two beta-D-glucopyranosyl units at positions 4 and 4' via glycosidic linkages. Isolated from Indigofera heterantha, it exhibits inhibitory activity against lipoxygenase. It has a role as a metabolite and a lipoxygenase inhibitor. It is a lignan, a beta-D-glucoside, a dimethoxybenzene, a primary alcohol and a member of tetralins. It derives from a (+)-lyoniresinol.	N/A
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 an allyl group and an isobutyl group. Frequently combined with other medicines, such as aspirin, paracetamol and codeine, it is used for treatment of pain and headache. It has a role as a sedative and an analgesic. It derives from a barbituric acid.	N/A
3474	The molecule is an ethyl ester resulting from the formal condensation of the carboxy group of pyrazine-2-carboxylic acid with the hydroxy group of benzyl alcohol. It is a prodrug for pyrazine-2-carboxylic acid that is used for treatment of rheumatoid arthritis and osteoarthritis and also shows activity against type II diabetes. It has a role as a prodrug, a non-steroidal anti-inflammatory drug, an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor and a prodrug. It is a benzyl ester, a member of pyrazines, a member of monochlorobenzenes, a monomethoxybenzene, a chloropyridine and a secondary amino compound. It derives from a pyrazine-2-carboxylic acid.	N/A
183138	The molecule is an organic heterotricyclic compound that is (2R,3S,4S,4aR,8R,10S,13aS)-3,4,8-trihydroxy-2-(hydroxymethyl)-10-(4-methoxyphenyl)-12-methyl-3,4,4a,9,10,13a-hexahydro-2H,6H,8H-pyrano[3',2':2,3][1,4]dioxole in which the hydrogen at position 4 is replaced by a beta-D-glucosyl group. A natural product found in Abacopteris penangiana. It has a role as a metabolite. It is an organic heterotricyclic compound, a polycyclic ether, a glycoside and a monosaccharide derivative. It derives from a (2S)-flavan-4-ol and a beta-D-glucose.	N/A
56655568	The molecule is a tetracyclic diterpenoid that is 13-hydroxyingenol in which the hydroxy groups at positions 3, 13 and 20 are esterified by 2,3-dimethylbutyric acid, lauric acid and palmitic acid. Isolated from the roots of Euphorbia kansui, it exhibits anti-cancerous activity. It has a role as a metabolite and an antineoplastic agent. It is a cyclic terpene ketone, a tetracyclic diterpenoid, a fatty acid ester and a dodecanoate ester. It derives from an ingenol, a dodecanoic acid, a hexadecanoic acid and a 2,3-dimethylbutyric acid.	N/A
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.	N/A
102212	The molecule is a pyrimidine 2'-deoxyribonucleoside having uracil as the nucleobase. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from a uracil.	N/A
10197842	The molecule is a sulfonium betaine that is a conjugate base of S-methyl-L-methionine, obtained by deprotonation of the carboxy group. It is a conjugate base of a S-methyl-L-methionine. It is a conjugate acid of a S-methyl-L-methioninate. It is a tautomer of a S-methyl-L-methionine zwitterion.	N/A
135563649	The molecule is a jadomycin that is jadomycin A in which the phenolic hydroxy group at position 12 has been converted to the corresponding 2,6-dideoxy-alpha-L-ribo-hexopyranoside, isolated from Streptomyces venezuelae. It exists as a diastereoisomeric mixture consisting of both 3aS and 3aR isomers. It has a role as a bacterial metabolite, an apoptosis inducer, an Aurora kinase inhibitor, an antibacterial agent and an antineoplastic agent. It is a jadomycin, an organic heteropentacyclic compound and a glycoside. It derives from a jadomycin A.	N/A
440097	The molecule is a amino sugar phosphate that is 4-O-(1-carboxyvinyl)-alpha-D-glucosamine linked glycosidically to a (3-aminopropoxy)(hydroxy)phosphoryl group. It is a conjugate acid of a 4-O-(1-carboxylatovinyl)-alpha-D-glucosamine-1-phosphate(3-).	N/A
135495951	The molecule is a member of the class of guanidines that is guanidine in which one of the hydrogens attached to the nitrogen at position 1 is substituted by a hydroxy group. It has a role as an antineoplastic agent and an antiviral agent. It is a member of guanidines and a one-carbon compound. It derives from a guanidine and a carbamimidoylazanium.	N/A
14896	The molecule is a monoterpene with a bicyclic skeleton that is bicyclo[2.2.1]heptane substituted by geminal methyl groups at position 2 and a methylidene group at position 3. It is a widespread natural product found in many essential oils. It has a role as a plant metabolite and a fragrance. It is a monoterpene and a carbobicyclic compound.	N/A
13891595	The molecule is a tripeptide composed of L-alanine, glycine, and L-aspartic acid joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a glycine and a L-aspartic acid.	N/A
448949	The molecule is a member of the class of indazoles carrying bromoanilino and hydroxy substituents at positions 3 and 4 respectively. It has a role as an antiinfective agent, an environmental contaminant and a xenobiotic. It is a member of indazoles, a member of phenols, a member of bromobenzenes and a secondary alcohol.	N/A
92122	The molecule is an organic heterotetracyclic compound that is 4'-demethylpodophyllotoxin which is substituted by a hydroxy group at position 10 but which is lacking the hydroxy group at position 9. It is found as a glucoside in the rhizomes of Podophyllum peltatum. It has a role as a metabolite and an antineoplastic agent. It is a furonaphthodioxole, a gamma-lactone, an organic heterotetracyclic compound, a lignan and a member of phenols.	N/A
15942884	The molecule is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of 2-amino-2-deoxy-D-gluconic acid. It has a role as a bacterial metabolite. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It derives from a D-gluconate. It is a conjugate base of a 2-amino-2-deoxy-D-gluconic acid and a 2-amino-2-deoxy-D-gluconic acid zwitterion.	N/A
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 dimethoxybenzene. It derives from a coniferol and a sinapyl alcohol.	N/A
96	The molecule is a dioxo monocarboxylic acid comprising hexanoic acid with the two oxo groups placed at the 3- and 5-positions. It is a dioxo monocarboxylic acid and a beta-diketone. It is a conjugate acid of a triacetate(1-).	N/A
53957771	The molecule is a steroid lactone that has been used in the treatment of preeclampsia. A synthetic bufadienolide it is an antagonist of marinobufagenin (MBG) and differs from it by replacement of its 5beta-OH and 13beta-Me groups by hydrogen. It is a steroid lactone and an epoxy steroid. It derives from a bufanolide.	N/A
23400779	The molecule is an N(6)-acyl-L-lysine where the N(6)-acyl group is specified as acetyl. It has a role as a human metabolite. It is a N(6)-acyl-L-lysine and an acetyl-L-lysine. It is a tautomer of a N(6)-acetyl-L-lysine zwitterion.	N/A
10657292	The molecule is a methyl phenyl(piperidin-2-yl)acetate that has S configuration alpha to the carbonyl group and R configuration at the stereocentre bearing the nitrogen. It is an enantiomer of a methyl (R)-phenyl[(S)-piperidin-2-yl]acetate.	N/A
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.	N/A
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 and a distal oxo group in the meromycolic chain.	N/A
441891	The molecule is a steroid saponin that consists of (3beta,22R)-22-methoxyfurostan-3,26-diol attached to a beta-D-glucopyranosyl residue at position 26 and a beta-D-glucopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->3)]-beta-D-glucopyranosyl-(1->4)-beta-D-glucopyranosyl residue at position 3 via a glycosidic linkage. Isolated from Brunfelsia grandiflora, it exhibits antileishmanial activity. It has a role as a metabolite and an antileishmanial agent. It derives from a hydride of a furostan.	N/A
167161	The molecule is the radioactive isotope of fluorine with relative atomic mass 76.919915, 7.60 atom percent natural abundance and nuclear spin 1/2.	N/A
168678	The molecule is a cyclic ketone that is (-)-phyllostine in which the carbonyl group which is furthest from the hydroxymethyl substituent has been formally reduced to give the corresponding secondary alcohol with S configuration. A metabolite of the patulin pathway in Penicillium urticae. It has a role as a Penicillium metabolite. It is an epoxide, a primary allylic alcohol, a secondary allylic alcohol, an enone and a cyclic ketone.	N/A
9828112	The molecule is a deoxygalactose that is D-galactopyranose in which the hydroxy group at position 2 has been replaced by a hydrogen. It has a role as a metabolite.	N/A
19371515	The molecule is a member of the class of benzimidazoles that is 1H-benzimidazole which is substituted by a 2-methylpiperidin-1-yl group at position 2. It is a hedgehog signalling pathway inhibitor that acts by binding to Smoothened (SMO) receptors and blocking signal transduction (IC50 = 5 nM). It has a role as a SMO receptor antagonist, an apoptosis inducer, an antineoplastic agent and an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of benzimidazoles, a member of piperidines, a member of phenols and a tertiary amino compound.	N/A
10690	The molecule is the D-enantiomer of altronic acid. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a D-altronate.	N/A
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.	N/A
240232	The molecule is a primary alcohol that is heptan-1-ol bearing an additional methyl substituent at position 4. It has a role as a metabolite. It is a primary alcohol and an alkyl alcohol.	N/A
440156	The molecule is a monoalkyl phosphate having methyl as the alkyl group. It has a role as an epitope, a phosphoantigen and an algal metabolite. It is a monoalkyl phosphate and a one-carbon compound. It is a conjugate acid of a methyl phosphate(2-).	N/A
123886	The molecule is an aromatic ketone that is phloroglucinol in which two of the hydrogens attached to the benzene ring have been replaced by chlorines while the third has been replaced by a hexanoyl group. It is the immediate biosynthetic precursor for differentiation-inducing factor 1 (DIF-1). DIF-1 is released by developing Dictyostelium amoebae, inducing them to differentiate into stalk cells. It has a role as a eukaryotic metabolite. It is an aromatic ketone, a benzenetriol and a dichlorobenzene. It is a conjugate acid of a (3,5-dichloro-2,4,6-trihydroxyphenyl)hexan-1-one(1-).	N/A
6948	The molecule is a benzoic acid compound having iodo substituents at the 2-, 4- and 6-positions. It has a role as an EC 4.3.1.15 (diaminopropionate ammonia-lyase) inhibitor. It is a member of benzoic acids and an organoiodine compound. It is a tautomer of a 1-hydroxy-3-oxobenziodoxole.	N/A
5460297	The molecule is a D-alpha-amino acid zwitterion that is D-glutamic acid 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-glutamic acid.	N/A
86289434	The molecule is an organic anion that is the conjugate base of 4,7-dihydroxy-5-methylcoumarin, obtained by deprotonation of the 4-hydroxy group. It is the major microspecies at pH 7.3. It is a conjugate base of a 4,7-dihydroxy-5-methylcoumarin.	N/A
46878538	The molecule is a fatty amide obtained by the formal condensation of (Z)-dodec-2-enoic acid with ammonia. It is a fatty amide, an acetamide and a fatty amide. It derives from a dodec-2-enoic acid.	N/A
15466	The molecule is a methoxy-1,3,5-triazine that is 6-methoxy-1,3,5-triazine-2,4-diamine in which one of the hydrogens of each amino group has been replaced by an ethyl group. It has a role as a herbicide, a xenobiotic and an environmental contaminant. It is a methoxy-1,3,5-triazine and a diamino-1,3,5-triazine. It derives from a 6-methoxy-1,3,5-triazine-2,4-diamine.	N/A
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 3,4-dimethoxyphenyl 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 an organic heterotetracyclic compound, an aromatic ether, a tertiary alcohol, a delta-lactone and an enone.	N/A
70698998	The molecule is a ceramide phosphoethanolamine (35:1) in which the specified spingoid base and acyl group specified are (4E,6E)-tetradecasphingadienine and heneicosanoyl respectively. It derives from a henicosanoic acid.	N/A
46174043	The molecule is a disaccharide phosphate. It has a role as an Escherichia coli metabolite. It derives from a sucrose. It is a conjugate acid of a sucrose 6(F)-phosphate(2-).	N/A
4932	The molecule is a ketone that is N-phenylethanolamine in which the phenyl group is substituted at position 2 by a 3-(2-hydroxyethyl)propanoyl group. A beta1-adrenergic receptor agonist that has cardiac stimulant action without evoking vasoconstriction or tachycardia, it is used as the hydrochloride to increase the contractility of the heart in the management of congestive heart failure. It has a role as a cardiotonic drug, a sympathomimetic agent and a beta-adrenergic agonist. It is a member of ethanolamines and a ketone.	N/A
71581216	The molecule is an ultra-long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of octacosanoic acid (montanic acid). It derives from an octacosanoic acid. It is a conjugate acid of a montanoyl-CoA(4-).	N/A
135455418	The molecule is an oxopurine that is guanine substituted by a [(1,3-dihydroxypropan-2-yl)oxy]methyl group at position 9. Ganciclovir 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 oxopurine and a member of 2-aminopurines. It derives from a guanine.	N/A
557527	The molecule is a long-chain fatty aldehyde that is heptadecane carrying an oxo substituent at position 1. It is found in citrus. It has a role as a plant metabolite and a coral metabolite. It is a long-chain fatty aldehyde, a 2,3-saturated fatty aldehyde and a saturated fatty aldehyde.	N/A
54733285	The molecule is a member of the class of 2-pyranones that is 2H-pyran-2-one substituted by a methoxy group at position 4, a methyl group at position 3 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 polyketide, a member of 2-pyranones and an ether.	N/A
98285	The molecule is a member of the class of carbazoles that is 2,3,4,9-tetrahydro-1H-carbazole which is substituted at position 1 by an aminocarbohyl group and at position 6 by a methyl group. It is a member of carbazoles, a monocarboxylic acid and an aromatic amine.	N/A
441852	The molecule is a cardenolide glycoside that is 3,5,11,14-tetrahydroxy-19-oxocard-20(22)-enolide glycosylated at position 3 by a beta-allosyl-(1->4)-beta-6-deoxyallosyl group. Isolated from Elaeodendron alluaudianum, it exhibits antiproliferative activity against human ovarian cancer and human histiocytic lymphoma cell lines. It has a role as a metabolite and an antineoplastic agent. It is a cardenolide glycoside, a hydroxy steroid, a steroid lactone and a steroid aldehyde.	N/A
71728341	The molecule is an organic sodium salt that is a monosodium salt of holothurin A3 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 A3(1-).	N/A
151229	The molecule is a hydroxy-amino acid that is aspartic acid in which one of the methylene hydrogens has been replaced by a hydroxy group. It is a hydroxy-amino acid, an amino dicarboxylic acid, a C4-dicarboxylic acid and an aspartic acid derivative.	N/A
71581093	The molecule is a 2-oxo monocarboxylic acid anion that is the conjugate base of (3S)-3-hydroxy-2-oxo-3-phenylpropanoic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a (3S)-3-hydroxy-2-oxo-3-phenylpropanoic acid.	N/A
91846847	The molecule is a branched trisaccharidethat is alpha-L-fucopyranosyl-(1->2)-beta-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)-beta-D-Glcp.	N/A
68257	The molecule is a member of the class of benziodoxoles that is benziodoxole in which the hydrogen at position 3 is replaced by an iodine atom. It has a role as a fluorochrome. It is a member of benziodoxoles and an organoiodine compound.	N/A
5748580	The molecule is a trimethoxyflavone that is quercetin in which the hydroxy groups at position 3, 7 and 3' are replaced by methoxy groups. It has been isolated from Combretum quadrangulare and Euodia elleryana. It has a role as a plant metabolite and an antiemetic. It is a dihydroxyflavone and a trimethoxyflavone. It derives from a quercetin.	N/A
5460197	The molecule is an alpha-amino-acid anion that is the conjugate base of 7-amino-7-oxononanoic acid, arising from deprotonation of the carboxy group. It is a conjugate base of a 7-amino-7-oxononanoic acid.	N/A
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. An intermediate in the biosynthesis of aflatoxin. It has a role as a metabolite. It is an anthrafuran, a lactol, a polyphenol, an acetate ester and a palmitoyl amino acid.	N/A
56927734	The molecule is a dTDP-sugar having 3,6-dideoxy-3-dimethylamino-alpha-D-galactopyranose (3-deoxy-alpha-D-fucopyranose) as the sugar component. It derives from a 3-deoxy-alpha-D-galactopyranose. It is a conjugate acid of a dTDP-3,6-dideoxy-3-dimethylamino-alpha-D-galactopyranose(1-).	N/A
71581035	The molecule is a ribonucleotide that is the 5'-monophosphate derivative of wybutosine. It is a ribonucleotide, a methyl ester, a carbamate ester and an organic heterotricyclic compound. It derives from a guanosine 5'-monophosphate.	N/A
74873	The molecule is an organosilicon compound that is propane-1-sulfonic acid substituted by a trimethylsilyl group at position 3. It is used as internal reference in the NMR spectrum nuclear magnetic resonance for aqueous solvents (e.g. D2O). It is an organosilicon compound and a monocarboxylic acid.	N/A
86289843	The molecule is a dihydroxy monocarboxylic acid that is behenic acid (docosanoic acid) in which the pro-R hydrogens at positions 3 and 21 are replaced by hydroxy groups. 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 docosanoic acid.	N/A
49852318	The molecule is conjugate base of 2'-deoxymugineic acid. It is a tricarboxylic acid trianion and an amino acid zwitterion. It is a conjugate base of a 2'-deoxymugineic acid.	N/A
104880	The molecule is a steroid that consists of androstane having double bonds at positions 1 and 4 and two keto groups at positions 3 and 17. It is a 17-oxo steroid, a 3-oxo-Delta(4) steroid and a 3-oxo-Delta(1) steroid. It derives from a hydride of an androstane.	N/A
480872	The molecule is a member of the class of pterocarpans that is (6aR,11aR)-pterocarpan substituted by hydroxy groups at positions 3 and 9, a methoxy group at position 1 and prenyl groups at positions 2 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 a member of phenols, a member of pterocarpans, a member of phenols and an aromatic ether.	N/A
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.	N/A
8146	The molecule is a hydroxypolyether that is the monomethyl ether derivative of triethylene glycol. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It derives from a triethylene glycol.	N/A
10209	The molecule is a member of the class of naphthalenediols that is 1,2-dihydronaphthalene substituted by hydroxy groups at positions 1 and 2 respectively. It has a role as a bacterial xenobiotic metabolite and a mouse metabolite. It is a member of dihydronaphthalenes and a member of naphthalenediols. It derives from a naphthalene-1,2-diol. It derives from a hydride of a 1,2-dihydronaphthalene.	N/A
91850278	The molecule is a tetrasaccharide that is lactose in which the hydroxy groups at the 3 and 2' positions have each been glycosylated by an alpha-L-fucosyl group.	N/A
25053148	The molecule is an organic heterohexacyclic compound that is cladoniamide B in which the chlorine attached to the methoxy-bearing indole moiety is replaced by a hydrogen. It has been isolated from the culture broth of Streptomyces uncialis. It is a cladoniamide, an organic heterohexacyclic compound, an organonitrogen heterocyclic compound, a dicarboximide, a tertiary alcohol and a diol.	N/A
46878557	The molecule is a nucleotide-sugar oxoanion arising from deprotonation of the carboxylic acid and phosphate functions of CMP-3-deoxy-beta-D-manno-octulosonic acid; major species at pH 7.3. It is a conjugate base of a CMP-3-deoxy-beta-D-manno-octulosonic acid.	N/A
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 pyrimidine 2'-deoxyribonucleoside 5'-phosphate(2-). It is a conjugate base of a 2'-deoxyadenosine-5'-monophosphate.	N/A
53481703	The molecule is a phosphatidylcholine O-32:2 in which the alkyl and acyl groups specified at positions 1 and 2 are (9Z)-hexadecenyl and (9Z)-hexadecenoyl respectively. It is a phosphatidylcholine O-32:2 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from a palmitoleic acid.	N/A
12741	The molecule is an methyl ketone that is nonane in which the methylene hydrogens at position 2 are replaced by an oxo group. It has a role as a plant metabolite. It derives from a hydride of a nonane.	N/A
2145	The molecule is a dicarboximide that is pyrrolidine-2,5-dione in which the hydrogens at position 3 are substituted by one methyl and one ethyl group. An antiepileptic, it is used in the treatment of absence seizures and may be used for myoclonic seizures, but is ineffective against tonic-clonic seizures. It has a role as an anticonvulsant and a calcium channel blocker. It is a pyrrolidinone and a dicarboximide.	N/A
23679527	The molecule is an organic sodium salt resulting from the replacement of the proton from the carboxy group of (3R,5S)-fluvastatin by a sodium ion. It is an organic sodium salt and a statin (synthetic). It contains a (3R,5S)-fluvastatin(1-). It is an enantiomer of a (3S,5R)-fluvastatin sodium.	N/A
32184	The molecule is an organic thiophosphate, an organothiophosphate insecticide and a pyridazinone. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and an agrochemical. It derives from a 6-hydroxy-2-phenylpyridazin-3-one.	N/A
9927988	The molecule is a glycosylglucose disaccharide, found most notably in milk, that consists of D-galactose and D-glucose fragments bonded through a beta-1->4 glycosidic linkage. The glucose fragment can be in either the alpha- or beta-pyranose form, whereas the galactose fragment can only have the beta-pyranose form. It has a role as a human metabolite.	N/A
5282897	The molecule is a monohydroxy fatty acid that is caprylic (octanoic) acid substituted by a hydroxy group at position 2. It derives from an octanoic acid. It is a conjugate acid of a 2-hydroxyoctanoate.	N/A
5281417	The molecule is a hydrate that is the monohydrate form of anhydrous esculin. It has a role as an antioxidant. It contains an esculin.	N/A
137333836	The molecule is a 2-hydroxy fatty acid anion resulting from the deprotonation of the carboxy group of 2-hydroxygondoic acid; major species at pH 7.3. It is a conjugate base of a 2-hydroxygondoic acid.	N/A
70789004	The molecule is a linear amino trisaccharide comprising an alpha-N-glycoloylneuraminyl residue (2->6)-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 an amino trisaccharide and a glucosamine oligosaccharide.	N/A
118797927	The molecule is a member of the class of quinoline N-oxides that is 4-hydroxy-2-methyl-3-oxo-3,4-dihydroquinoline-1-oxide carrying an additional (2E,6E)-farnesyl group at position 4. It has a role as a bacterial metabolite. It is a quinoline N-oxide, an olefinic compound, a tertiary alcohol, a cyclic ketone and a tertiary alpha-hydroxy ketone.	N/A
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.	N/A
73443131	The molecule is an organic heterotricyclic compound that is a mycotoxin produced by Helminthosporium and other moulds which is cell permeable and a potent inhibitor of actin polymerisation and DNA synthesis. It has a role as a DNA synthesis inhibitor, a mycotoxin, an actin polymerisation inhibitor and an antineoplastic agent. It is a cytochalasin, an organic heterotricyclic compound, an alkaloid, a gamma-lactam, a tertiary alcohol, a secondary alcohol, a cyclic ketone, an enamide and a tertiary alpha-hydroxy ketone.	N/A
131801249	The molecule is a diterpenoid that is ent-cassa-12,15-diene in which the hydrogens at positions 2beta and 3beta have been replaced by hydroxy groups. It has a role as a plant metabolite. It is a diterpenoid, a secondary alcohol and a diol. It derives from a hydride of an ent-cassa-12,15-diene.	N/A
439586	The molecule is a glucotriose consisting of beta-D-glucopyranosyl, alpha-D-glucopyranosyl and D-glucopyranoseresidues joined in sequence by two (1->4) glycosidic linkages. It derives from a maltose and an alpha-cellobiose.	N/A
56935841	The molecule is an HPODE (hydroperoxyoctadecadienoic acid) in which the double bonds are at positions 10 and 12 (E and Z geometry, respectively) and the hydroperoxy group is at position 9 (R configuration). It derives from a (10E,12Z)-octadecadienoic acid. It is a conjugate acid of a 9(R)-HPODE(1-). It is an enantiomer of a 9(S)-HPODE.	N/A
5280719	The molecule is the 15-dehydro derivative of prostaglandin E2. It derives from a prostaglandin E2. It is a conjugate acid of a 15-dehydro-prostaglandin E2(1-).	N/A
56927974	The molecule is a 3beta-sterol that consists of 4beta-methylzymosterol in which the 4alpha-hydrogen is replaced by a carboxy group. It has a role as a Saccharomyces cerevisiae metabolite and a mouse metabolite. It derives from a zymosterol. It is a conjugate acid of a 4beta-methylzymosterol-4alpha-carboxylate.	N/A
42586	The molecule is an alanine derivative that is the N-furoyl derivative of methyl N-(2,6-dimethylphenyl)alaninate It is an alanine derivative, an aromatic amide, a carboxamide, a member of furans and a methyl ester.	N/A
441460	The molecule is a 9,10-dihydroxyoctadecanoic acid diastereoisomer in which both stereocentres have S configuration. It is a conjugate acid of a (S,S)-9,10-dihydroxyoctadecanoate.	N/A
64961	The molecule is an azaarene that is anthracene in which the carbon atoms at positions 9 and 10 are replaced by nitrogen atoms. It is a mancude organic heterotricyclic parent, a heteranthrene, a polycyclic heteroarene, a member of phenazines and an azaarene.	N/A
25201261	The molecule is an organic cation obtained by protonation of the secondary amino group of (1S,2R,5S)-AH23848. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (1S,2R,5S)-AH23848. It is an enantiomer of a (1R,2S,5R)-AH23848(1+).	N/A
193412	The molecule is a 2-oxo monocarboxylic acid that is pyruvic acid substituted at position 3 by a 4-oxocyclohex-2-en-1-yl group It is a 2-oxo monocarboxylic acid and a secondary alcohol. It derives from a pyruvic acid. It is a conjugate acid of a tetrahydro-4-oxocyclohex-2-en-1-ylpyruvate.	N/A
135886618	The molecule is a hydrochloride that is the monohydrochloride of hydroxyfluorescein. It has a role as a reagent. It derives from a hydroxyfluorescein.	N/A
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-coumaroyl)acetic acid. It is a conjugate acid of a (4-coumaroyl)acetyl-CoA(4-).	N/A
485154	The molecule is a homodetic cyclic peptide containing L-Pro, D-Tyr, L-Ser, L-Asn and L-Gln as the amino acid residues. Isolated from an endophytic fungus, Epichloe typhina, it exhibits inhibitory activity toward the spore germination of Cladosporium phlei, a pathogenic fungus of the timothy plant. It has a role as an antifungal agent and a fungal metabolite. It is a homodetic cyclic peptide and a macrocycle.	N/A
51037954	The molecule is a tripeptide composed of L-cysteine, L-aspartic acid and glycine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-cysteine, a L-aspartic acid and a glycine.	N/A
145946113	The molecule is a nucleobase analogue that is uracil substituted with a (3-hydroxypropyl)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.	N/A
24425	The molecule is a monovalent inorganic anion obtained by deprotonation of one of the two OH groups in chromic acid. It is a chromium oxoanion and a monovalent inorganic anion. It is a conjugate base of a chromic acid. It is a conjugate acid of a chromate(2-).	N/A
73145	The molecule is a pentacyclic triterpenoid that is oleanane which has a double bond between positions 13 and 18, and in which the hydrogen at the 3beta position is replaced by a hydroxy group. It is a pentacyclic triterpenoid and a secondary alcohol. It derives from a hydride of an oleanane.	N/A
23724539	The molecule is a macrolide antibiotic that is an intermediate in the biosynthesis of pikromycin by Streptomyces venezuelae. It has a role as a bacterial metabolite. It is a macrolide antibiotic, an enone, a monosaccharide derivative and a polyketide. It derives from a narbonolide. It is a conjugate base of a neopikromycin(1+).	N/A
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.	N/A
16061339	The molecule is a cholesterol ester derived obtained by formal condensation of the carboxy group of docosanoic acid with the 3-hydroxy group of cholesterol. It has a role as a human blood serum metabolite. It derives from a docosanoic acid.	N/A
86289282	The molecule is a 2-acyl-sn-glycero-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.	N/A
568153	The molecule is a member of the class of oxanes carrying a vinyl substituent at position 2 as well as three methyl substituents at positions 2, 6 and 6. It is a member of oxanes and an olefinic compound.	N/A
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.	N/A
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-hydroxyisopropyl 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 antiinfective agent, an antibacterial drug, an antitrichomonal drug and an epitope. It is a member of imidazoles, a C-nitro compound, a secondary alcohol and an amino compound.	N/A
49801838	The molecule is a diol resulting from hydrolysis of the oxetane ring of AZD1979. It is a diol, a N-acylazetidine, an aromatic ether, an oxadiazole and a tertiary carboxamide. It derives from an AZD1979.	N/A
160635	The molecule is an aspartic acid derivative comprising L-aspartic acid carrying an N-amidino substituent. It is a L-aspartic acid derivative and a N-amidinoaspartic acid. It is a conjugate acid of a N-amidino-L-aspartate(1-) and a N-amidino-L-aspartate(2-).	N/A
2482	The molecule is a benzoate ester obtained by formal condensation of the carboxy group of anthranilic acid with the hydroxy group of butanol. Found in several fruit species, it is used as a flavouring and fragrance agent and also exhibits insect repellent properties. It has a role as a flavouring agent, an insect repellent, a fragrance and a plant metabolite. It is a benzoate ester and a substituted aniline. It derives from an anthranilic acid and a butan-1-ol.	N/A
86289511	The molecule is a nucleotide-sugar oxoanion that is the conjugate base of dTDP-beta-L-vancosamine, arising from deprotonation of the diphosphate group and protonation of the amino group; major species at pH 7.3. It is a conjugate base of a dTDP-beta-L-vancosamine.	N/A
441082	The molecule is a steroid alkaloid that is pregn-4,14-diene substituted by N-dimethylamino groups at positions 3 and 20 (the 3beta,20S stereoisomer). Isolated from Sarcococca hookeriana, it exhibits antileishmanial and antibacterial activities. It has a role as a metabolite, an antibacterial agent, an antileishmanial agent and an EC 3.1.1.8 (cholinesterase) inhibitor. It is a steroid alkaloid and a tertiary amino compound. It derives from a hydride of a pregnane.	N/A
24778518	The molecule is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at positions 1 and 2 are pentadecanoyl and (5Z,8Z,11Z,14Z)-eicosatetraenoyl respectively. It has a role as a human metabolite. It derives from an arachidonic acid and a pentadecanoic acid.	N/A
6341	The molecule is an N-monosubstituted putrescine where the N-substituent is methyl. It has a role as a mouse metabolite. It is a conjugate base of a N-methylputrescinium(2+).	N/A
54694265	The molecule is a chlorobenzoate obtained by deprotonation of the carboxy group of 2,4-dichlorobenzoic acid. It has a role as a bacterial metabolite. It derives from a benzoate. It is a conjugate base of a 2,4-dichlorobenzoic acid.	N/A
5324346	The molecule is the oxime O-ether of (2E)-(methoxyimino)(2-phenylethyl)acetamide. It is a member of oxime O-ethers, an organofluorine compound and a monocarboxylic acid amide.	N/A
91856391	The molecule is a trisaccharide that is alpha-D-galactopyranose in which the hydroxy groups at positions 3 and 4 have been converted into the corresponding beta-D-galactopyranosyl derivatives. It derives from a beta-D-Galp-(1->3)-beta-D-Galp and a beta-(1->4)-galactobiose.	N/A
91666451	The molecule is an anionic phospholipid obtained by deprotonation of the carboxy and phosphate OH groups of (9S,10R)-dihydroxyoctadecanoic acid; major species at pH 7.3. It is a conjugate base of a (9S,10R)-dihydroxyoctadecanoic acid. It is an enantiomer of a (9R,10S)-dihydroxyoctadecanoate.	N/A
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 AATTCAA.	N/A
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.	N/A
137333847	The molecule is a monocarboxylic acid anion that is the conjugate base of steviol, obtained by deprotonation of the carboxy group. It is a conjugate base of a steviol.	N/A
137349618	The molecule is a glycophytoceramide having a 4-O-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.	N/A
86289288	The molecule is a pyrrolizine alkaloid that is produced by a hybrid species of Jacobaea. It has a role as a Jacobaea metabolite. It is a macrocyclic lactone, an olefinic compound, a pyrrolizine alkaloid, a tertiary alcohol, a tertiary amine oxide and an organic heterotricyclic compound. It derives from a seneciphylline.	N/A
15924888	The molecule is a 14-membered macrolide containing ten stereocentres carrying one epoxymethano, three hydroxy and five methyl substituents. It is the aglycone of the antibiotic oleandomycin. It is a macrolide, a cyclic ketone, a triol, a secondary alcohol, an enone, an organic heterotetracyclic compound, a tertiary alcohol and an acetate ester.	N/A
71464507	The molecule is an O-acylcarnitine having (11Z)-octadecenoyl 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.	N/A
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.	N/A
5169	The molecule is a member of the class of triazoles that is 1-phenyl-1H-1,2,4-triazole carrying 4-fluorophenyl, 4-hydroxyphenyl and 2-fluorophenyl substituents at positions 1, 4 and 5 respectively. It is a member of triazoles, a member of monofluorobenzenes, a member of phenols and a secondary amino compound.	N/A
53477625	The molecule is an amino 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.	N/A
518964	The molecule is a monocarboxylic acid anion that is the conjugate base of dichloroacetic acid. It derives from an acetate. It is a conjugate base of a dichloroacetic acid.	N/A
103996	The molecule is acetamide substituted on nitrogen by a para-chlorophenyl group. It is a member of acetamides and a member of monochlorobenzenes.	N/A
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-).	N/A
11313622	The molecule is a member of the class of imidazolines that is 2-aminomethyl-2-imidazoline in which the exocyclic amino hydrogens are replaced by benzyl and phenyl groups. Antazoline is only found in individuals that have taken the drug. It has a role as a H1-receptor antagonist, a cholinergic antagonist and a xenobiotic. It is a tertiary amino compound, an aromatic amine and a member of imidazolines.	N/A
6857451	The molecule is dicarboxylate anion of D-glucaric acid; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a D-glucarate(1-).	N/A
122391271	The molecule is a beta-D-glucoside that is the 2-aminoethyl glycoside of a disaccharide consisting of beta-D-glucuronosyl and beta-D-glucosyl residues linked (1->4). It is a beta-D-glucoside and a disaccharide derivative.	N/A
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 R configuration at the chiral centre. It is the enantiomer of the fungicide and plant growth retardant uniconazole-P; the fungicide and plant growth retardant uniconazole is the racemic mixture comprising equimolar amounts of (R)-uniconazole and uniconazole-P. It is an enantiomer of a uniconazole P.	N/A
70698388	The molecule is a pyrimidine 2'-deoxyribonucleoside that is the 5-hydroxymethyl derivative of thymidine 5'-monophosphate. It is a thymidine hypermodification replacing 40% of thymidine nucleotides in the Salmonellaphage ViI. It is a pyrimidine 2'-deoxyribonucleoside and a deoxycytidine phosphate. It derives from a thymidine 5'-monophosphate.	N/A
5479539	The molecule is a fourth-generation cephalosporin antibiotic having imidazo[1,2-b]pyridazin-1-ium-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 an imidazopyridazine.	N/A
62712	The molecule is a hydrate that is the monohydrate form of iron(2+) sulfate. It is used as a source of iron in the treatment of iron-deficiency anaemia (generally in liquid-dosage treatments; for solid-dosage treatments, the monohydrate is normally used). It has a role as a nutraceutical, an anti-anaemic agent and a reducing agent. It is a hydrate and an iron molecular entity. It contains an iron(2+) sulfate (anhydrous).	N/A
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-).	N/A
71627173	The molecule is a disaccharide derivative in which N-acetyl-alpha-D-galactosaminyl-(1->4)-N-acetyl-alpha-D-galactosamine 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	N/A
419775	The molecule is an isoquinoline alkaloid that is dibenzo[de,h]quinolin-7-ol carrying four methoxy substituents at positions 4, 5, 6 and 9. It has a role as a plant metabolite, a platelet aggregation inhibitor and an antineoplastic agent. It is an isoquinoline alkaloid, a polyether, an aromatic ether and an organic heterotetracyclic compound.	N/A
445125	The molecule is the (R)-enantiomer of lipoic acid. A vitamin-like, C8 thia fatty acid with anti-oxidant properties. It has a role as a prosthetic group, a nutraceutical and a cofactor. It is a lipoic acid, a member of dithiolanes, a heterocyclic fatty acid and a thia fatty acid. It derives from an octanoic acid. It is a conjugate acid of a (R)-lipoate. It is an enantiomer of a (S)-lipoic acid.	N/A
442422	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.	N/A
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 10R,17R-stereoisomer). Protectin D1 is one of the specialised proresolving mediators. When produced in neural tissues, it is called neuroprotectin D1 It has a role as an anti-inflammatory agent, a neuroprotective agent, a PPARgamma agonist, an apoptosis inhibitor, a hepatoprotective agent, a human xenobiotic metabolite and a specialised pro-resolving mediator. It is a dihydroxydocosahexaenoic acid and a secondary allylic alcohol.	N/A
86583413	The molecule is a 1-acyl-sn-glycero-3-phosphoserine(1-) that is the conjugate base of 1-stearoyl-sn-glycero-3-phosphoserine. It is a conjugate base of a 1-stearoyl-sn-glycero-3-phosphoserine.	N/A
72715816	The molecule is an anthracycline that is aklavinone having a 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl residue attached at position 4 via a glycosidic linkage. It has a role as a metabolite. It is an aminoglycoside, a deoxy hexoside, a monosaccharide derivative, an anthracycline antibiotic, a member of tetracenequinones, a methyl ester and a member of p-quinones. It derives from an aklavinone. It is a conjugate base of a rhodomycin D(1+).	N/A
135563791	The molecule is cyclic tetraadenylate; major species at pH 7.3. It is an adenyl ribonucleotide, a cyclic oligonucleotide and an organophosphate oxoanion.	N/A
49791945	The molecule is a carbohydrate acid derivative anion obtained by deprotonation of the carboxy and phosphate OH groups of (5S)-carbapenem-3-carboxylic acid; major species at pH 7.3. It is a conjugate base of a (5S)-carbapenem-3-carboxylic acid.	N/A
56845520	The molecule is an organochlorine compound that is 2-chloroacetamide substituted by a 2,4-dimethylthiophen-3-yl and a 1-methoxypropan-2-yl group at the nitrogen atom. It is a member of thiophenes, an aromatic amide, an ether and an organochlorine compound.	N/A
70698350	The molecule is a precorrin carboxylic acid anion that is a heptaanionic form of precorrin-5. Major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a precorrin-5. It is a conjugate acid of a precorrin-5(8-).	N/A
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.	N/A
60834	The molecule is a hydrochloride obtained by reaction of (S)-fluoxetine with one equivalent of hydrochloric acid. It has a role as an antidepressant and a serotonin uptake inhibitor. It contains a (S)-fluoxetine(1+). It is an enantiomer of a (R)-fluoxetine hydrochloride.	N/A
9889323	The molecule is an N-nitro compound that is a tetracyclic hapalindole that is hapalindole in which the carbon bearing the vinyl group has been replaced by a nitro group. It has a role as an explosive. It is a N-nitro compound, a tetracyclic compound and a hapalindole.	N/A
17204	The molecule is a molecule whose structure comprises two phenyl rings linked by a N=N double bond; the parent compound of the azobenzene class of compounds.	N/A
3617485	The molecule is an organic cation that is phenoxazin-5-ium substituted by amino and methylamino groups at positions 3 and 7 respectively. The chloride salt is the histological dye 'azure C'.	N/A
24755496	The molecule is a tricarboxylic acid dianion. It is a conjugate base of a homoisocitrate(1-). It is a conjugate acid of a homoisocitrate(3-).	N/A
91851341	The molecule is a disaccharide consisting of beta-D-xylose and beta-D-glucose linked via a 1->2 glycosidic bond. It derives from a beta-D-glucose and a beta-D-xylose.	N/A
224389	The molecule is a dicarboxylic acid that is glutaric acid in which one of the two hydrogens at position 3 is substituted by a amino group. It has a role as a metabolite and a mouse metabolite. It derives from a glutaric acid. It is a conjugate acid of a 3-amino-3-oxoglutarate(1-).	N/A
53356665	The molecule is an S-farnesyl-L-cysteine where the C=C double bonds at the 2- and 6-positions both have (E)-configuration. It is a tautomer of a S-[(2E,6E)-farnesyl]-L-cysteine zwitterion.	N/A
440171	The molecule is a glycerol monophosphate having the phosphate group at the 2-position. It has a role as a plant metabolite and an Escherichia coli metabolite. It is a conjugate acid of a glycerol 2-phosphate(2-).	N/A
70678705	The molecule is a 2,3-trans-enoyl -CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,4Z,7Z,10Z,13Z,16Z,19Z)-docosaheptaenoic acid. It is a long-chain fatty acyl-CoA and a (2E,4Z)-dienoyl-CoA. It is a conjugate acid of a (2E,4Z,7Z,10Z,13Z,16Z,19Z)-docosaheptaenoyl-CoA(4-).	N/A
122164861	The molecule is an organophosphate oxoanion arising from deprotonation of both free diphosphate OH groups of alpha-D-Gal-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol It is a conjugate base of an alpha-D-Gal-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol.	N/A
5321010	The molecule is a halo-gibberellin that is gibberellin A9 carrying a hydroxy substituent at position 3beta (2beta using gibbane skeletal numbering). It derives from a gibberellin A9.	N/A
25201443	The molecule is zwitterionic form of 3-aminobutyric acid arising from migration of a proton from the carboxy group to the amino group; major species at pH 7.3. It is a conjugate acid of a 3-aminobutyrate. It is a tautomer of a 3-aminobutanoic acid.	N/A
131801223	The molecule is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and a 25-phenylpentacosanoyl group attached to the nitrogen. It derives from an alpha-D-galactose.	N/A
688070	The molecule is a member of the class of (trifluoromethyl)benzenes consisting of trans-cinnamic acid having a trifluoromethyl substituent at the meta-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.	N/A
5462311	The molecule is alkaline earth metal atom with atomic number 4. It has a role as a carcinogenic agent, an adjuvant and an epitope. It is an alkaline earth metal atom and a metal allergen.	N/A
91698819	The molecule is a beta-diketone that is icosane in which the methylene hydrogens at positions 6 and 8 have been replaced by oxo groups. It has a role as a mouse metabolite and a rat metabolite. It derives from a hydride of an icosane.	N/A
442426	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.	N/A
47499	The molecule is a semi-synthetic second-generation cephamycin antibiotic with [(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl, methoxy and [4-(2-amino-1-carboxy-2-oxoethylidene)-1,3-dithietan-2-yl]carbonylamino groups at the 3, 7alpha, and 7beta positions, respectively, of the cephem skeleton. It is resistant to a wide range of beta-lactamases and is active against a broad spectrum of aerobic and anaerobic Gram-positive and Gram-negative microorganisms. It has a role as an antibacterial drug. It is a conjugate acid of a cefotetan(2-).	N/A
8184	The molecule is a fatty alcohol consisting of a hydroxy function at C-1 of an unbranched saturated chain of nine carbon atoms. It has been isolated as a component of volatile oils from plants like Hordeum vulgare. It has a role as a plant metabolite and a volatile oil component. It derives from a hydride of a nonane.	N/A
135460129	The molecule is an organic cation that is the conjugate acid of oxidized Watasenia luciferin, obtained by protonation of the secondary amino group. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an oxidized Watasenia luciferin.	N/A
