CID	Caption	SMILES
5354212	The molecule is a 3-oxo Delta(4)-steroid that is androst-4-ene substituted by oxo groups at positions 3 and 17, with an additional double bond at positions 16 and 17, and an ester group at position 21. It has a role as 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 a 21-oxo steroid. It derives from a hydride of an androstane.	CC(=O)O[C@@H]1CC[C@@H]2[C@H]3C(=O)C(=C)[C@@H]4C[C@H]3[C@@H](C[C@@]2(C1)C)O[C@@H]4C=C
53239731	The molecule is an amino tetrasaccharide consisting of beta-D-glucopyranose at the reducing end linked sequentially (1->3) to N-acetyl-beta-D-galactosaminyl residue, alpha-L-rhamnosyl-(1->2) and N-acetylmaradolinal residue (1->3) at the O-4 position. It has a role as a carbohydrate allergen and a glycoside.	C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O)O)NC(=O)C)O)O
49859627	The molecule is an indolylmethylglucosinolate that is the conjugate base of 4-methoxyglucobrassicin, obtained by deprotonation of the sulfo group. It is a conjugate base of a 4-methoxyglucobrassicin.	COC1=CC=CC2=C1C(=CN2)C/C(=N/OS(=O)(=O)[O-])/S[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
3955	The molecule is a monocarboxylic acid amide that is the methylamide of 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylbutanoic acid. It has a role as a drug metabolite. It is a member of piperidines, a tertiary alcohol, a monocarboxylic acid amide and a member of monochlorobenzenes.	CC(C)CN(CC(C)C)C(=O)C1=CC=C(Cl)C=C1.OCCN2CCCCC2
440649	The molecule is a thiamine diphosphate, featuring a sec-butyl group with a carboxylate substituent at C-2 of the thiazolium ring. It has a role as a cofactor and a metabolite. It is a 1,3-thiazolium cation, an aminopyrimidine and a thiamine phosphate.	CC1=C(SC=C[N+]1CC2=NC=C(N=C2C)N)CC(O)C(=O)OCCOP(=O)(O)OP(=O)(O)O
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.	C([C@@H]([C@H]([C@@H]([C@H](CO)O)O)O)O)O
52929771	The molecule is a 1-(Z)-alk-1-enyl-sn-glycero-3-phosphate which has the alk-1-enyl group specified as 1Z-hexadecenyl. It is derived from a (16Z)-hexadecen-1-ol and has a polar sn-glycerol 3-phosphate moiety at one end. It is a conjugate acid of a 1-(1Z-hexadecenyl)-sn-glycero-3-phosphate(1-).	CCCCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)O)O
56955923	The molecule is an organoarsonic acid derived from phenol. It is a phenyl compound and an organoarsonic acid. It is a conjugate acid of a phenylarsonate.	C1=CC=C(C=C1)[As](=O)([O-])O
69527	The molecule is a dodecanoate ester obtained by the formal condensation of dodecanedioic acid with two molecules of dodecan-1-ol. It is a dicarboxylic acid ester and an important industrial plasticizer. It derives from a dodecan-1-ol.	CCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCC
86289485	The molecule is a member of the class of naphthoates that is 1-naphthoate substituted at positions 2 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 2-hydroxy-5-methyl-1-naphthoic acid.	CC1=C2C=C(C=C(C2=CC=C1)C(=O)[O-])O
23724633	The molecule is a carboxyalkyl phosphate that is octadecanoic acid carrying phosphonooxy and hydroxy substituents at positions 9 and 10 respectively. It is a carboxyalkyl phosphate and a hydroxy monocarboxylic acid. It derives from an octadecanoic acid. It is a conjugate acid of a (9R,10S)-10-hydroxy-9-(phosphonatooxy)octadecanoate.	CCCCCCCC[C@@H]([C@@H](CCCCCCCC(=O)O)OP(=O)(O)O)O
71298190	The molecule is a branched amino tetrasaccharide consisting of N-acetyl-D-galactosamine at the reducing end and 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.	C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@@H]2O[C@H]3[C@H]([C@@H](O[C@@H]([C@@H]3O)CO)O[C@H]4[C@H]([C@@H]([C@H]([C@H](O4)CO)O)O)O)NC(=O)C)CO)O)O)O)O)O
23674745	The molecule is an organic sodium salt having loxoprofen(1-) as the counterion, which forms a mixture with water molecules. 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-).	CC(C1=CC=C(C=C1)CC2CCCC2=O)C(=O)[O-].[Na+].O.O
70678725	The molecule is a bromophenol isolated from marine organisms which exhibits anti-tumor and cytotoxic activities. It is an organic polyhalogen compound, an organic heterotetracyclic compound, an aromatic ether, and a phenol. It contains a benzoxazole.	C[N+]1(CC[N@H+](CCCNC(=O)C23CC4Cc(ccc5ccccc45)O2)C1)[C@H]([C@@H]3OCC3)[C@@H](O)CCBr
69212	The molecule is an aromatic ketone that is 1,4-benzoquinone which has been substituted by a hydroxy group at the para position and a methyl group at position 2. It is a member of 1,2-benzoquinones and a monohydroxy-1,4-benzoquinone. It is derived from a 1,4-benzoquinone.	C1=CC(=O)C(=C(C1=O)O)C
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.	CC(=O)O[C@@H]1C[C@@H]2[C@](C=CC(=O)C2(C)C)([C@@H]3[C@@]1([C@]4([C@@H]([C@@]4(CC3)C)C5=COC=C5)O)C)C
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. It derives from a hydride of a lanostane.	CC(C)C(=C)CC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CCC3=C2CC[C@H]([C@]3(C)CCC(=O)O)C(=C)C)C)C)O)C(=O)O
13376	The molecule is a butanamide that is butanenitrile in which the cyano group is reduced to the corresponding primary amide. It has a role as a human metabolite and a mouse metabolite. It is a primary carboxamide and a member of butanamides. It derives from a butanenitrile.	CCCCNC=O
6913121	The molecule is an unsymmetrical cationic C1 cyanine dye having 1,3-benzoxazol-2-yl and quinolinium-4-yl substituents. It has a role as a fluorochrome. It is a quinolinium ion, a benzoxazolium ion, a quaternary ammonium ion and a cyanine dye.	CN\1C2=CC=CC=C2O/C1=C\C3=CC=[N+](C4=CC=CC=C34)CCC[N+](C)(C)C
86289860	The molecule is a dihydroxy monocarboxylic acid that is 12-hydroxydodecanoic 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 and a medium-chain fatty acid. It derives from a 12-hydroxydodecanoic acid.	C(CCCCCO)CCC[C@H](CC(=O)O)O
14345637	The molecule is a 1,2-diacylglycerol in which the acyl groups at positions 1 and 2 are specified as stearoyl and arachidonoyl respectively. It derives from an arachidonic acid and an octadecanoic acid.	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
10825777	The molecule is a member of the class of benzothiazines that is 2H-1,4-benzothiazine-3-carboxylic acid bearing additional hydroxy and 2-amino-2-carboxyethyl substituents at positions 5 and 7 respectively. It 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.	C1C(=NC2=C(C=C(C=C2S1)CC(C(=O)O)N)O)C(=O)O
11060176	The molecule is a disaccharide consisting of two 2-amino-2-deoxy-D-glucopyranose residues joined in a (1->4) glycosidic bond. It is a disaccharide and a primary amino compound. It derives from a 2-amino-2-deoxy-D-glucopyranose and 2-digit functionate.	N[C@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O[N@@]2[C@H]([C@@H]([C@@H]([C@H](O2)CO)O)O)N)O[N@@]3[C@H]([C@@H]([C@@H]([C@H](O3)CO)O)O)N)O
279	The molecule is a dicarboxylic acid amide obtained by formal condensation of the carboxy group of an N-carbamoyl-L-amino acid with the amino group of an L-alanine. It has a role as a human metabolite, a mouse metabolite and a rat metabolite. It is an N-carbamoyl-L-alpha-amino acid and a secondary carboxamide. It is a conjugate acid of an N-carbamoyl-L-alaninate(1-).	C([C@@H](C(=O)O)NC(=O)N)C(=O)O
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-).	C1[C@H](N=C(S1)C2=NC3=C(S2)C=C(C=C3)O)C(=O)[O-]
72189985	The molecule is a FAHFA obtained by formal condensation of the carboxy group of palmitic acid with the hydroxy group of 9-hydroxystearic acid. It has a role as an anti-inflammatory agent, a human metabolite, and a hypoglycemic agent. It is a FAHFA and a long-chain fatty acid. It derives from a hexadecanoic acid and an octadecanoic acid. It is a conjugate acid of a 9-PAHSA(1-).	CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCC)CCCCCCCC(=O)O
443078	The molecule is a steroid glucosiduronic acid having 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.	C[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](CCC3=O)O)C[C@@H]4O[C@H](C[C@@H]([C@H]4O)O)C(=O)O
132282124	The molecule is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#12. It derives from an oscr#12. It is a conjugate acid of an oscr#12-CoA(4-).	C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O)O)O)O)O
68057	The molecule is a diisopropyl-substituted derivative of naphthalene. It has a role as an insecticide and a plant metabolite. It is a member of naphthalenes and a hydrocarbon. It derives from a naphthalene.	CC1(C)CCC2=CC=CC=C12
134160296	The molecule is a hexasaccharide derivative composed of a 5-deoxy-5-(methylsulfanyl)xylofuranose, a mannopyranose and four arabinofuranose residues in an alpha(1->4), alpha(1->5), beta(1->2), alpha(1->5) and alpha(1->5) linear sequence.	CSC[C@@H]1[C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@@H](O3)O[C@H]4[C@@H]([C@H](O[C@@H]4O[C@@H]5[C@H](O[C@@H]([C@H]5O)OC[C@@H]6[C@H]([C@@H](C(O6)O)O)O)CO[C@@H]7[C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@H]([C@@H]([C@H](O8)CO)O)O)CO)O)O)O)CO)O)O
6433272	The molecule is a macrolide with a 38-membered lactone ring. It is an antifungal agent and a polyene macrolide. The structure consists of multiple conjugated double bonds, hydroxy groups, and a methyl ester. It is also a conjugate acid of Amphotericin B.	CC[C@@H]1C(=O)[C@]2(C/C(=C/C=C/C=C/C=C/C(C)=C/C=C/CCC(=O)[C@@]13O)O2)C
57330977	The molecule is a luteolin glucosiduronic acid consisting of luteolin having a beta-D-glucosiduronic acid residue attached at the 7-position. It has a role as a metabolite. It is a luteolin O-glucuronoside and a tetrahydroxyflavone.	C1=C(C=C(C(=C1O)OC2[C@H]([C@H]([C@@H]([C@@H](O2)CO)O)O)O)O)C3=C(C(=O)C4=C(C=C(C=C4O3)O)O)O
5315318	The molecule is an organic heterotetracyclic compound that is 2,3,10,12-tetrahydro-4H,11H-pyrano[2,3-a]xanthene-4,11-dione substituted by methyl groups at positions 6, 8, 10, and 10, and by hydroxy, isopropyl, methoxy, phenyl, and groups at positions 5, 12, 9, and 2, respectively (the 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.	CC1=C(C2=C(C3=C1OC4=C([C@H]3C(C)CC)C(=O)C(C(=C4C)OC)(C)C)O[C@@H](CC2=O)C5=CC=CC=C5)O
25031915	The molecule is an organic cation obtained by protonation of the primary amino function of 6-({7-[(1-aminocyclopropyl)methoxy]-6-methoxyquinolin-4-yl}oxy)-N-methyl-1-naphthamide. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of an E-3810 free base.	COC1=CC2=NC=CC(=C2C=C1OCC3CC3)OC4=CC5=C(C=C4)C(=CC=C5)C(=O)NC
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. It is a N-alkylpyrrolidine, a methyl ketone and a tertiary amino compound.	C[C@H]1CCCN1C(=O)C
108086	The molecule is a ureido-dicarboxylic acid that is uracil in which the hydrogen at position 5 is replaced by a 2-(1-carboxyethyl)-1-carboxyethylamino group. It is a constituent of the antibiotic azlocillin. It has a role as an antimicrobial agent, a genotoxin, and a bacterial metabolite. It is a ureido-dicarboxylic acid and a pyrimidinedione.	C1[C@@H](NC1)C(=O)O
14212362	The molecule is a purine ribonucleoside 5'-monophosphate featuring adenine as the nucleobase. It plays a role in a variety of biological processes, such as a fructose-bisphosphatase inhibitor, an alkaline phosphatase inhibitor, an adenosine A1 receptor agonist, a micronutrient, a nutraceutical, and a fundamental metabolite. It is a conjugate acid of adenine 5'-monophosphate(2-) and a conjugate base of adenine 5'-monophosphate(1+).	C1=NC(=O)C2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N=CN2
73271	The molecule is a monocarboxylic acid comprising a furan skeleton, with carboxy, oxo and imino groups at positions 5, 4, and 3, respectively. It has a role as a metabolite, an antioxidant, and an anticonvulsant agent. It is a monocarboxylic acid and a member of furans. It derives from a furan.	C1=C(NC(=O)NC1=O)CC(=O)O
5280695	The molecule is a 7-hydroxyflavonol that is kaempferol 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 kaempferol.	COC1=C(C=C(C2=C1OC(=C(C2=O)O)C3=CC(=C(C=C3)O)O)O)O
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.	COC1=C(C(=O)C(=CC1=O)C)O
121596220	The molecule is an O-acylcarnitine having succinyl as the acyl substituent. It has a role as a metabolic intermediate. It is a dicarboxylic acid ester, an ammonium betaine and a carboxylic ester. It derives from a carnitine. It is a conjugate acid of an O-succinylcarnitine(1-).	C[N+](C)(C)C[C@@H](CC(=O)[O-])OC(=O)COC
30951	The molecule is a monocarboxylic acid that is derivative of phenylacetic acid, in which the phenyl ring is substituted at position 2 by a vinyl group, at position 4 by a chloro group, and the acetic acid moiety is substituted by an ethoxy group. It is a member of monochlorobenzenes, a vinyl chloride, and a monocarboxylic acid. It is a conjugate acid of a (2-vinyl-4-chlorophenoxy)acetate.	CC(OCC=C)C1=CC(=CC(=C1)Cl)C(=O)O
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.	CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@@H]2[C@H]([C@H](O[C@H]([C@H]2O)COS(=O)(=O)O)NC(=O)C)O)CO)O)O
514186	The molecule is an L-alpha-amino acid that is a sulfonic acid derivative of L-tyrosine. It is formed by the substitution of a hydroxy group in the phenolic ring with a sulfonate group. It is a conjugate acid of an O-sulfo-L-tyrosinate anion and has a role as a human metabolite.	C1=CC(=CC=C1C[C@@H](C(=O)O)N)OS(=O)(=O)O
11001318	The molecule is a monocarboxylic acid that is benzoic acid in which the hydrogen at position 3 of the benzene ring is substituted by a 2-chlorobenzamide-5-chloro-1,3-benzoxazole group. It has a role as an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor, an anti-inflammatory agent and a non-steroidal anti-inflammatory drug. It is a member of 1,3-benzoxazoles, a member of benzoic acids and a member of dichlorobenzenes.	C1=CC(=CC(=C1Cl)Cl)N2C(=O)C3=CC=CC(=C3O2)C(=O)O
97783	The molecule is a long-chain hydroxy fatty acid derived from lauric acid. It has a hydroxy group at position 2 and is a conjugate acid of 2-hydroxydodecanoate. It is a straight-chain fatty acid and a 2-hydroxy fatty acid.	CCCCCCCCCC(C(=O)O)O
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.	C[N@+]1(CCC2=CC(=C(C(=C2[C@H]1CC3=CC(=C(C(=C3)OC)OC)OC)OC)OC)OC)CCCOC(=O)CCC(=O)OCCC[N@@+]4(CCC5=CC(=C(C(=C5[C@H]4CC6=CC(=C(C(=C6)OC)OC)OC)OC)OC)OC)C
25244168	The molecule is a 2,3-dichloromuconic acid consisting of muconic acid bearing two chlorine substituents at positions 2 and 3. It is a conjugate base of the (2Z,4Z)-2,3-dichloromuconic acid and a dichloromuconate.	C(=C\C(=O)[O-])\C(=C(/C(=O)[O-])\Cl)\Cl
46931152	The molecule is a cardiolipin 72:4(2-) that is the dianion formed from tetraoleoyl cardiolipin by loss of an electron from each of the phospho groups; major species at pH 7.3. It is a conjugate base of a tetraoleyl cardiolipin.	CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(OCC(O)COP(=O)(OC[C@@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCC)O)O
108976	The molecule is a hydroxy-L-ornithine that is L-ornithine carrying a hydroxy substituent at position 3. It is a non-proteinogenic L-alpha-amino acid and a 3-hydroxyornithine. It is a conjugate base of a 3-hydroxy-L-ornithine(1+).	C(CN)C(C[C@@H](C(=O)O)N)[C@H](O)C
54699185	The molecule is a member of the class of coumarins that is coumarin substituted by a hydroxy group at position 5, a methoxy group at position 7, a 2-methylprop-1-en-2-yl group at position 8 and a 3-methoxy-4-hydroxyphenyl group at position 3. Isolated from Glycyrrhiza uralensis, it exhibits pharmacological activities such as antioxidant and anti-inflammatory properties. It has a role as a plant metabolite, an antioxidant, and an anti-inflammatory agent. It is a member of coumarins, a member of resorcinols, and an aromatic ether.	CC1=C(C(=O)OC2=C1C=CC(=C2)O)C3=CC=C(C=C3)OC.C1=CC(=O)OC2=C1C=C(C=C2)O4CCC(=O)O4
6245	The molecule is an aromatic heteropolycyclic compound that is a derivative of adenine-based nucleoside with a ribose sugar moiety attached via beta-N(9)-glycosidic bond. It has a role as a metabolite and is involved in various biological processes. It derives from an adenine.	C1[C@@H]([C@H](O[C@H]1N2C=CC3=C(N=CC(=C32)N)N)CO)O
31101	The molecule is Bromocriptine, a semisynthetic ergot alkaloid derivative and a D2 dopamine agonist with an additional partial D1 dopamine agonist activity. It is an antiparkinsonian agent, used mainly in chronic treatment of Parkinson's disease and other related conditions. It also has prolactin lowering effects and is used in the treatment of hyperprolactinemia.	CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O
91828250	The molecule is a branched amino decasaccharide comprised of a linear 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 N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl side-chain. It has a role as an epitope. It is an amino decasaccharide and a glucosamine oligosaccharide.	CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@@H]([C@H](O[C@@H]4OC[C@@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)NC(=O)C)O[C@@H]7[C@H](O[C@H]([C@@H]([C@H]7O)NC(=O)C)O)CO)CO)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO[C@@]1(C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)O)O)NC(=O)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)CO)O)O)CO)O)O)O)O
1119	The molecule is an inorganic compound that is a sulfur oxoacid, consisting of one sulfur atom double-bonded to two oxygen atoms. It is also known as sulfur dioxide, an intermediate in the production of sulfuric acid and a major air pollutant. It has a role as an antimicrobial agent and a reducing agent.	O=S=O
53239760	The molecule is a fifteen-membered glycopeptide comprising glycyl, 3-(1,3-thiazol-4-yl)alanyl, alanyl, glycyl, glutaminyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence.	C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CC[C@H](CN)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)NC(=O)[C@H](CC3=CSC=N3)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)N)NC(=O)CN)O
86289183	The molecule is a very long-chain omega-6 fatty acid anion that is the conjugate base of hexacosatetraenoic acid having four double bonds located at positions 20, 23, 26, and 29 (the 20Z,23Z,26Z,29Z-isomer), obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (20Z,23Z,26Z,29Z)-hexacosatetraenoic acid.	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCC(=O)[O-]
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.	CC(=O)OC1=C(C=C(C=C1OC)/C=C/C=O)OC
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.	CCCCCC(=O)/C=C\C=C\C/C=C\C/C=C\CCCC(=O)[O-]
21953369	The molecule is a methyl-branched fatty acid anion that is the conjugate base of isoheptadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion, a methyl-branched fatty acid anion, a saturated fatty acid anion and a fatty acid anion 17:0. It is a conjugate base of an isoheptadecanoic acid.	CC(C)CCCCCCCCCCCC(=O)[O-]
91855080	The molecule is a disaccharide consisting of a beta-D-glucopyranose residue, with an alpha-D-glucopyranose residue attached at the 3-position. It is a glycosylglucose and derives from a beta-D-glucose.	C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](OC2O)CO)O)O)O)O)O
85904018	The molecule is a very long-chain primary fatty alcohol that is tetracosan-1-ol substituted by a methyl group at position 23. It derives from a tetracosan-1-ol. It derives from a hydride of a tetracosane.	CC(C)CCCCCCCCCCCCCCCCCCCCCCCCCO
57320776	The molecule is a 3beta-sterol that is 5alpha-cholestane carrying an additional alpha-methyl substituent at position 4 and a beta-hydroxy group at position 3. It is a 3beta-sterol, a cholestanoid, and a tetracyclic triterpenoid. It has a role as a mouse metabolite and derives from a hydride of a cholestane.	CC(C)C[C@@H]1[C@H]2CC[C@@]3([C@H]([C@@H](CC3=C)O)C[C@@]21CC=C)C
16078938	The molecule is a 3',5'-cyclic purine nucleotide that is 3',5'-cyclic AMP in which the hydrogen at position 2 on the purine fragment is replaced by a 6-aminohexylamino group. It is a 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.	C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=C(N=C43)NCCCCCCN)N)O)OP(=O)(O1)O
3374	The molecule is a 1,4-dihydroquinolinemonocarboxylic acid that is 1,4-dihydroquinolin-3-carboxylic acid substituted by a cyclopropyl group at position 1, a fluoro group at position 6, and a carbonyl group at position 4. It is used as an intermediate in the synthesis of more complex fluoroquinolone antibiotics. It has a role as a synthetic intermediate and a building block for fluoroquinolone antibiotics. It is a quinolinemonocarboxylic acid, a quinolone, a member of cyclopropanes, and an organofluorine compound.	C1=CC2=C(NC(=O)C3=CC(=C(C(=C3N2C1=O)F)C)C(=O)O)C
124202362	The molecule is a glycosyloxyisoflavone that is biochanin A substituted by a 7-O-beta-D-glucuronopyranosyl residue. It has a role as a plant metabolite. It is a hydroxyisoflavone, a methoxyisoflavone, a monosaccharide derivative, and a 4'-hydroxyisoflavone glucuronide. It derives from a biochanin A.	COC1=CC(=C2C(=C1O)OC=C(C2=O)C3=CC(=CC=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O
129626641	The molecule is a docosanoid anion obtained by deprotonation of the two carboxy groups and protonation of the alpha-amino group of 16(S)-glycinylcystein-S-yl-17(R)-hydroxy-(4Z,7Z,10,12,14,19Z)-docosahexaenoic acid; major species at pH 7.3. It is a docosanoid anion, a peptide anion and a dicarboxylic acid monoanion. It is a conjugate base of a 16(S)-glycinylcystein-S-yl-17(R)-hydroxy-(4Z,7Z,10,12,14,19Z)-docosahexaenoic acid.	CC/C=C\C/C=C\C[C@@H]([C@@H](/C=C/C=C/C=C\C/C=C\CCC(=O)[O-])SCC(=O)NCC(=O)[O-])O
57971952	The molecule is a semisynthetic cyclic hexapeptide echinocandin antibiotic which exerts its effect by inhibiting the synthesis of 1,3-beta-D-glucan, an integral component of the fungal cell wall. It 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.	CC1=C(C=C(C=C1)O)C2=C(OC(=C(C(=O)[C@H]3C[C@H]4C[C@@H]3[C@H]3O[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N4)[C@@H](C)O)C[C@@H]5CC(=CNS5(=O)=O)NC(=O)\\C=C\\C)C(C)C)CC(C)C)C)2)[C@H]3C(=O)N(C2)O
439258	The molecule is a sulfur-containing amino acid in which the gamma-carbon atoms of two molecules of L-aminobutyric acid are joined via a thioether linkage. It is a byproduct of cystathionine-gamma-lyase and a possible human hyperhomocysteinemia marker. It is a sulfur-containing amino acid, a non-proteinogenic L-alpha-amino acid and an organic sulfide.	C(CSCC(C(=O)O)N)C(C(=O)O)N
91856628	The molecule is a branched trisaccharide that is beta-D-Galp-(1->3)-beta-D-Glcp in which the hydroxy group at position 4 of the gluocopyranose moiety has been converted to the corresponding beta-D-glucopyranoside. It is a trisaccharide, a beta-D-galactoside and a beta-D-glucoside. It derives from a beta-D-Galp-(1->3)-beta-D-Glcp.	C([C@H]1[C@@H]([C@@H]([C@@H]([C@H](O1)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O
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-).	[C@H]1([C@H]([C@@H]([C@H](C([C@H]([C@@H]1O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)O
23724670	The molecule is a dihydroxyflavanone in which the two hydroxy substituents are located at positions 4' and 7. It has a role as a Brassica napus metabolite and a fungal xenobiotic metabolite. It is a dihydroxyflavanone, a polyphenol and a member of 4'-hydroxyflavanones. It derives from a flavanone.	C1C(OC2=CC(=C(C(=C2C1=O)O)O)C3=CC=C(C=C3)O)O
243	The molecule is a carboxylic acid, specifically a benzoic acid, which is an aromatic carboxylic acid with a single carboxyl group attached to the benzene ring. It is a simple aromatic acid and a precursor to many common industrially significant compounds. It is a conjugate acid of a benzoate.	C1=CC=C(C=C1)C(=O)O
104881	The molecule is an androstanoid that is 5alpha-androstane having a hydroxy substituent at the 3alpha-position and a keto group at the 17-position. It has a role as a human metabolite and an androgen. It is a 3alpha-hydroxy steroid, a C19-steroid, a 17-oxo steroid, and an androstanoid. It derives from a hydride of a 5alpha-androstane.	CC([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4[C@@]3(CCC(=O)C4)C)C)O
75551	The molecule is a mercaptoacetic acid in which both the hydrogens of the thiol group are replaced by a methyl group. It is a monocarboxylic acid and a methyl sulfide. It derives from a thioglycolic acid.	CSCC(=O)O
51041863	The molecule is a sialoheptaosylceramide consisting of a branched octasaccharide made up from one sialyl residue, three galactose residues, two N-acetylgalactosamine residues, one N-acetylglucosamine residue and a glucose residue at the reducing end attached to N-stearoylsphingosine via a beta-linkage.	CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)NC(=O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)NC(=O)C)O[C@@]7(C[C@@H]([C@H]([C@@H](O7)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)NC(=O)C)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O
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.	CC1=C(C(=CC1)C())C(=C)C
11460189	The molecule is an alicyclic ketone that is cyclohexanone in which the pro-S hydrogens at positions 2 and 4 are substituted by (2E)-6-methylhept-2-en-2-yl and 2-methoxy-2-oxoethyl, respectively. It has a role as an angiogenesis inhibitor. It is an organooxygen compound and an alicyclic ketone. It derives from a fumagalone.	CC(C)CC/C=C(\C)/[C@@H]1[C@H](CCC(=O)[C@H]1OC)C(=O)C
102026334	The molecule is a glycoside that is curcumin substituted by a beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl-(1->6)-beta-D-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.	COC1=C(C=CC(=C1)/C=C/C(=O)CC(=O)/C=C/C2=CC(=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)O)O)O)O)OC)O
44123467	The molecule is an ammonium ion that is the conjugate acid of N-acetylhexane-1,6-diamine; major species at pH 7.3. It has a role as a human metabolite. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a N-acetylhexane-1,6-diamine.	CC(=O)NCCCCC[NH3+]
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 has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It is a piperidinecarboxamide, a member of 1,3-oxazoles, a member of 1,3-thiazoles, an organic sulfide, and a secondary carboxamide.	CC(C)(C)C1=CN=C(O1)CSC2=CN=C(S2)NC(=O)C3CCCO3
71362816	The molecule is an imidazo[2,1-b]triazine-4,7-dione substituted by a guanidino group at position 1. It is a member of guanidines and an imidazo[2,1-b]triazine-4,7-dione. It derives from a hydantoin.	O=C1N[C@H]2C(=O)N[C@@H](N2)N1
70698038	The molecule is a flavonoid that consists of a 2-phenylchromen-4-one bearing additional hydroxy and methoxy substituents at positions 5, 7, 3' and 4' respectively. It has a role as an antioxidant, a plant metabolite, and an antineoplastic agent. It is a member of flavonoids, a secondary alcohol, and a secondary metabolite. It derives from a chrysin.	COC1=C(C=CC(=C1)[C@@H]([C@H](CO)O)O)O[C@H]2C=CC(=C(C2=O)O)C(=O)O
33255	The molecule is a first-generation cephalosporin antibiotic, characterized by a [(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl and (1H-tetrazol-1-ylacetyl)amino side-group at positions 3 and 7 respectively. It is a semisynthetic derivative, a carboxylic acid, and a member of thiadiazoles and tetrazoles. This molecule has a role as an antibacterial drug agent.	CC1=NN=C(S1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)CN4C=NN=N4)SC2)C(=O)O
72551571	The molecule is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 3-oxo-(11Z)-octadec-11-enoyl-CoA. It is a conjugate base of an (11Z)-3-oxooctadec-11-enoyl-CoA.	CCCCCC/C=C\CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O
3692773	The molecule is an organic cation derived from protonation of the amino group in N-acetyl methylamine, with a methyl ketone as the parent compound. It has a role as a mouse metabolite and an Escherichia coli metabolite. It is a conjugate base of an N-acetylmethylamine and a member of methyl ketones. It derives from an acetone.	CC(=O)C[NH3+]
36690813	The molecule is an aryl sulfide that is (2E)-3-phenyl-N-(2-sulfanylphenyl)prop-2-enamide in which the hydrogen of the thiol group is substituted by a 3-(dimethylamino)propyl group. It is a 5-hydroxytryptamine receptor antagonist and an inhibitor of SARS-CoV replication. It has a role as an EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor, an antiviral agent and an anticoronaviral agent. It is a tertiary amino compound, a secondary carboxamide, a member of cinnamamides and an aryl sulfide. It is a conjugate base of a cinanserin(1+).	C[NH+](Cc1ccc2c(c1)Cc1c(C)n(-c3ccccc3)c3cccc(c12)c3)C(=O)O
34006	The molecule is an ether and a methyl ketone, featuring a butan-2-one structure substituted at position 3 with an ethoxy group and hydroxy groups at positions 5 and 6. It has a role as a metabolite and exhibits both ether and alcohol-like properties.	CC(C(=O)OCC)C(O)O
86289694	The molecule is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,13R)-13-hydroxytetradec-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-hydroxytetradec-2-enoic acid. It is a conjugate acid of an ascr#23(1-).	C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCCC/C=C/C(=O)O)O)O
2724	The molecule is a chlorinated phenyl glycerol ester in which the hydrogen of one of the primary hydroxy groups is substituted by a 4-chlorophenyl group and the adjacent hydroxy group is esterified with carbamic acid. It has potential applications in pharmaceutical and agrochemical industries as an intermediate for synthesis of other compounds. It is an aromatic ether, a member of chlorobenzenes, and an ester.	C1=CC=C(C(=C1)Cl)CC2(COC(=O)N2)O
117705	The molecule is an alpha-D-galactoside having a 6-bromo-2-naphthyl substituent at the anomeric position. It has a role as a chromogenic compound. It is an organobromine compound and an alpha-D-galactoside. It derives from a 6-bromo-2-naphthol.	C1=CC2=C(C=CC(=C2)Br)C=C1O[C@@H]3[C@H]([C@H]([C@H]([C@H](O3)CO)O)O)O
91859262	The molecule is a branched amino tetrasaccharide comprised of a sequence of N-acetyl-alpha-D-glucosamine and beta-D-galactose residues linked (1->4) and (1->4) with an alpha-L-fucosyl residue linked (1->3) to the N-acetyl-alpha-D-glucosamine residue at the reducing end. It has a role as an epitope and is an amino tetrasaccharide and a glucosamine oligosaccharide.	C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]([C@H]2O[C@H]3[C@H]([C@@H]([C@H]([C@H](O3)CO)O)O)O)CO)OC)OC[C@H]4[C@H]([C@@H]([C@@H]([C@H](O4)NC(=O)C)O)O)O)O)O)O)O
443277	The molecule is a thiophene and triazole hybrid structure containing a chlorobenzene moiety. It is a heteroaromatic compound with potential biological activities, including antifungal and antibacterial properties. It has a role as an organohalogen compound, a thiophene derivative, and a triazole derivative.	C1=CC=C(C=C1)C2=C(O2)N=NC(=C2SC=CC2C)Cl
5460887	The molecule is an S-substituted glutathione in which the hydrogen of the thiol has been replaced by an ethylthio group. It is a hydroxyethylthio derivative of glutathione, playing a role as a human metabolite and an antioxidant.	C(CC(=O)N[C@@H](CS[C@@H](CO)O)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
121596228	The molecule is a steroid sulfate oxoanion that is the conjugate base of (3alpha,5alpha,17beta)-17-hydroxyandrostan-3-yl sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a (3alpha,5alpha,17beta)-17-hydroxyandrostan-3-yl sulfate.	C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@H]4OS(=O)(=O)[O-])C)OS(=O)(=O)[O-]
23976	The molecule is a chromium atom and has a role as a micronutrient and a cofactor. It is a chromium group element and a transition metal atom.	[Cr]
5280436	The molecule is a highly polyunsaturated fatty acid that is deca-4,7,10,13-tetraene in which one of the hydrogens of the terminal methyl group has been substituted by a trifluoromethoxy group. It has a role as a plant metabolite. It is a polyunsaturated fatty acid and a trifluoromethoxy compound.	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)C(F)(F)F
450268	The molecule is a derivative of benzamide obtained by the formal condensation reaction between the carboxy group of m-hydroxybenzoic acid and the amino group of glycine. It has a role as a human metabolite and a mouse metabolite. It is a member of benzenoids, N-acylglycines, and conjugate acids of m-hydroxyhippurates.	OC1=CC(=CC=C1C(=O)NCC(=O)O)
6451149	The molecule is a classic antipsychotic drug known as pimozide. It features a diphenylbenzylpiperidine core and is used in the treatment of patients with chronic schizophrenia. The molecule has a trifluoromethyl group on each phenyl ring and an N-methylcarbamoyl group present as a tertiary amide.	CC1=CC=CC=C1CNC2=CC(=C(C=C2)N3CCN(CC3)C)N(C)C(=O)C(C)(C4=CC(=C(C=C4)C(F)(F)F)C(F)(F)F)C
135563653	The molecule is a benzophenone that is 2H-chromen-2-one substituted by a methyl group at position 3, hydroxy groups at positions 4 and 6, a chlorine atom at position 7, and a methoxy group at position 9. It is a member of benzophenones, a member of phenols, an aromatic ether, an organic hydroxy compound, and an organochlorine compound. It derives from a 2H-chromen-2-one.	CC1=C(C2=C(C(=CC(=C2C(=O)O1)O)Cl)OC)O
92136163	The molecule is a sialohexaosylceramide featuring one sialic acid residue, two galactose residues, two N-acetylgalactosamine residues, and one N-acetylglucosamine residue at the reducing end connected to N-stearoylsphingosine via a beta-linkage. It has a role as a mouse metabolite.	CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O[C@@]6(C[C@@H]([C@H]([C@@H](O6)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O
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.	CC(=O)N[C@H]1[C@@H]([C@H]([C@H](OC1OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)OC(=C)C(=O)[O-]
25245067	The molecule is a lipid A comprising lipid IVA glycosylated with two 3-deoxy-D-manno-octulosonic acid (KDO) residues and carrying an additional 4-amino-4-deoxy-beta-L-arabinopyranosyl esterifying group. It is a conjugate acid of a beta-L-Ara4N-(KDO)2-lipid IVA(4-).	CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)O)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@@]3(C[C@H]([C@H]([C@H](O3)[C@@H](CO)O)O)O[C@@]4(C[C@H]([C@H]([C@H](O4)[C@@H](CO)O)O)O)C(=O)O)C(=O)O)OP(=O)(O)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)C[C@@H](CCCCCCCCCCC)O
54740347	The molecule is a member of bilenes. It derives from a bilene-b. It is a conjugate base of a primary fluorescent chlorophyll catabolite(1-). It is a conjugate acid of a primary fluorescent chlorophyll catabolite(2-).	CCC1=C(NC(=C1C)C=O)CC2=C(C3=C(N2)C(=C(C3=O)C(=O)OC)C4=NC([C@H]([C@@H]4CCC(=O)[O-])C)CC5C(=C(C(=O)N5)C=C)C)C
1549302	The molecule is a lyxaric acid having D-configuration. It is a conjugate acid of a D-lyxarate. It is an enantiomer of a L-lyxaric acid.	[C@H](C([C@@H](C(=O)O)O)O)(C(=O)O)O
443250	The molecule is a (R)-3-sulfolactic acid. It is a conjugate acid of a (R)-3-sulfonatolactate(2-). It is an enantiomer of a (S)-3-sulfolactic acid.	C([C@H](C(=O)O)O)S(=O)(=O)O
14542801	The molecule is a fatty acid ester resulting from the formal condensation of the hydroxy group at position-1 of glycerol with the carboxy group of tricosanoic 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 tricosanoic acid.	CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(CO)O
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.	CC1=CC(=C(C(=C1C(=O)OC(C)(C)O)O)C)C=C(CC=CCCC(=O)O)C
5460775	The molecule is an optically active form of prolinium having L-configuration. It has a role as a human metabolite. It is a conjugate acid of an L-proline. It is an enantiomer of a D-prolinium.	C1C[C@H]([NH2+]C1)C(=O)O
95070	The molecule is an N-acylglycine with an acyl group that is octadecanoyl. It has a role as a metabolite, a human blood serum metabolite and a human urinary metabolite. It is a N-acylglycine and a fatty amide. It derives from a glycine and an octadecanoic acid.	CCCCCCCCCCCCCCCCCC(=O)NCC(=O)O
10371340	The molecule is a flavanone glycoside that is (2S)-flavanone substituted by hydroxy groups at positions 5, 2' and 5', methyl groups at positions 6 and 8 and a (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.	CC1=C(C2=C(C(=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C4=CC=C(C=C4)O)O)O)O)C)O[C@@H](CC2=O)C5=CC(=C(C(=C5)O)O)O)O
4124016	The molecule is an organosulfonate oxoanion derived from the monosodium salt of 5-[(4-acetamido-2-sulfophenyl)diazenyl]-6-amino-4-hydroxynaphthalene-2-sulfonic acid. It has a role as a histological dye and a fluorochrome. It contains a 5-[(4-acetamido-2-sulfophenyl)diazenyl]-6-amino-4-hydroxynaphthalene-2-sulfonate anion.	CC(=O)NC1=CC(=C(C=C1)N=NC2=C(C=CC3=CC(=CC(=C32)O)S(=O)(=O)[O-])N)S(=O)(=O)[O-].[Na+].[Na+]
50994224	The molecule is a tirucallane triterpenoid that is 3alpha,9alpha-dihydronyctanthane substituted by an oxo group at position 3 and a methylenedioxy group at position 27. It has been isolated from the stem barks of Eucommia ulmoides. It has a role as a plant metabolite. It is a cyclic terpene ketone and a bridged hydrocarbon.	CC(=CC[C@](C)(CCCC(C)C)[C@@H]1CC[C@]2([C@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)C
11188	The molecule is a 1-monoglyceride containing a butyroyl ester group at position 1 of the glycerol backbone. It has a role in metabolic processes and acts as a surfactant. It is a 1-monoglyceride and a butyrate ester.	CCCC(=O)OCC(CO)O
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.	C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1C[C@@H]4[C@]2(OC(O4)(C)C)C(=O)CO)C[C@@H](C5=CC(=O)C=C[C@]35C)F)O
6951135	The molecule is the L-enantiomer of N-methylphenylalanine that is M-phenylalanine in which the hydrogen of the amino group is substituted by a methyl group. It is an enantiomer of a D-N-methylphenylalanine and a tautomer of a L-N-methylphenylalanine zwitterion.	C[NH2+][C@H](CC1=CC=CC=C1)C(=O)[O-]
6282	The molecule is an organosulfonic acid sodium salt that consists of phthalide bearing four bromo substituents at positions 4, 5, 6 and 7 as well as two 4-hydroxy-3-sulfophenyl groups both located at position 1. It has a role as a dye, an acid, and a member of 2-benzofurans, an organobromine compound. It derives from a 2-benzofuran-1(3H)-one. It is a conjugate base of a bromosulfophthalein.	C1=CC(=C(C=C1C2(C3=C(C(=C(C(=C3Cl)Br)Br)Br)C(=O)O2)C4=CC(=C(C=C4)O)S(=O)(=O)O)S(=O)(=O)O)O.[Na+].[Na+]
442439	The molecule is a flavanone glycoside that is 4'-methoxy-5,7-dihydroxyflavanone attached to a 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It has a role as a plant metabolite. It is a monomethoxyflavanone, a flavanone glycoside, a disaccharide derivative, a neohesperidoside and a member of 4'-methoxyflavanones. It derives from a 7-O-methyl-5,7-dihydroxyflavanone.	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC=C(C=C5)OC)O)CO)O)O)O)O)O
25193530	The molecule is a bicyclic compound that has a 2-[2-(cyclopentylidene)hydrazino]-1,3-thiazole core carrying a 4-chlorophenyl substituent at position 4. It is a member of 1,3-thiazoles, a hydrazone and a member of monochlorobenzenes. The presence of two ring structures imparts potential biological activities, such as enzyme inhibition and binding to proteins.	C1CCCC1=CNNC2=NC(=CS2)C3=CC=C(C=C3)Cl
6919000	The molecule is the conjugate acid of (S)-nicotine arising from selective protonation of the tertiary amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (S)-nicotine. It is an enantiomer of a (R)-nicotinium(1+).	C[NH+]1CCC[C@H]1C2=CN=CC=C2
91819953	The molecule is a member of the class of furans that is 2-furylmethylamine substituted at position 4 by a trisphosphate group. It is an organic phosphonate, a member of furans and a primary amino compound. It is a conjugate acid of a [5-(ammoniomethyl)-3-furyl]methyl trisphosphate(3-).	C1=C(OC=C1COP(=O)([O-])OP(=O)([O-])[O-])C[NH3+]
71728373	The molecule is a phosphatidylserine 32:1 that is the conjugate base of 1-palmitoyl-2-oleoyl-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-palmitoyl-2-oleoyl-sn-glycero-3-phospho-L-serine.	CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@@H](C(=O)[O-])[NH3+])OC(=O)CCCCCCCCCCCCCCC
35330	The molecule is the toluate ester of bitolterol. It is an activated prodrug of bitolterol, a beta2-adrenergic receptor agonist used for relief of bronchospasm in conditions such as asthma, chronic bronchitis, and emphysema. It has a role as a bronchodilator agent, an anti-asthmatic drug, and a beta-adrenergic agonist. It is a member of benzoates, a carboxylic ester, and a secondary alcohol. It contains a bitolterol.	CC1=CC=C(C=C1)C(=O)O[C@@H](C2=CC=C(C=C2)C(C[NH2+]C(C)(C)C)O)OC(=O)C3=CC=C(C=C3)C
91852300	The molecule is an amino pentasaccharide containing a glucuronic acid residue, an N-acetylated galactosamine residue sulfated on O-4, two galactose residues, and a xylose residue at the reducing end. It is an intermediate in the dermatan sulfate degradation pathway and has potential roles in biological systems.	CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@@H]([C@@H](O[C@@H]2C(=O)O)O)O)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O[C@@H]3O)CO)OS(=O)(=O)O)O)CO)OS(=O)(=O)O)NC(=O)C
173745	The molecule is a triclosan analog with an isothiocyanate group, which acts as an antimicrobial and can be used as a probe for binding studies. It has a role as a fluorescent dye and a biocide. It derives from a member of triclosan.	C1=CC=C(C(=C1)C2=C3C=C(C(=O)C(=C3OC4=C(C(=C(C=C24)Br)O)Br)Br)Br)C(=O)O)N=C=S
45266740	The molecule is an organophosphate oxoanion derived from N-acetyl-D-galactosamine 6-phosphate. It is a trianion formed by the deprotonation of phosphate and carboxylic acid moieties. It is a conjugate base of a N-acetyl-D-galactosamine 6-phosphate.	C[C@H](C(=O)[O-])O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1O)COP(=O)([O-])[O-])O)NC(=O)C
70761166	The molecule is a 2-methyl-2-propanyloxy derivative of ketamine in which the carbonyl group of ketamine is replaced by a hydroxy group. It is an aryl alkyl ketone, a secondary alcohol, and a tertiary amino compound. It has a role as a dissociative anesthetic and an antidepressant drug, possessing anesthetic and analgesic properties.	CC(C)(CO)C1=CC(=CC=C1)C(=O)NC2=CC=CC3=C2C=C(C=C3)O
71581037	The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (11Z,14Z,17Z,20Z)-3-oxohexacosatetraenoic acid. It is a 3-oxo-fatty acyl-CoA, an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It is a conjugate acid of an (11Z,14Z,17Z,20Z)-3-oxohexacosatetraenoyl-CoA(4-).	CCCCC/C=C\C/C=C\CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
134131607	The molecule is a polyphenolic flavonoid glycoside known as a flavonolignan. It has strong antioxidant properties and is reportedly hepatoprotective; commonly found in the milk thistle plant, Silybum marianum.	COC1=CC2=C(C=CC(C)=C2C3=C(C4=[C@@H]3CCC(O)=O4)O)O1
78294	The molecule is a palmitate ester resulting from the formal condensation of the carboxy group of palmitic acid with the hydroxy group of tridecan-1-ol. It is a wax ester and a hexadecanoate ester. It derives from a tridecan-1-ol.	CCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCC
16122509	The molecule is a dipeptide consisting of an L-aspartyl residue attached to L-lysine via a peptide linkage. It has a role as a metabolite. It derives from a L-aspartic acid and a L-lysine.	C(CC(=O)O)[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)N
11527	The molecule is a secondary alcohol that is octane substituted by a hydroxy group at position 3. It has a role as a volatile oil component and a plant metabolite. It derives from a hydride of an octane.	CCCC(O)CCCC
45266759	The molecule is the conjugate base of the L-enantiomer of N-acetylcitrulline, formed by deprotonation of the carboxylic acid group. It is an N-acetyl-L-amino acid and a N-acetyl-L-citrulline derivative. It is a conjugate base of N-acetyl-L-citrulline. It is an enantiomer of N-acetyl-D-citrullinate.	CC(=O)N[C@@H](CCCNC(=N)N)C(=O)[O-]
456309	The molecule is an enantiomer of mefloquine with (11R,2'S)-erythro configuration, an antimalarial agent that acts as a blood schizonticide. Its mechanism of action is unknown. It is an organofluorine compound, a member of piperidines, and a member of quinolines. It has a role as an antimalarial and is an enantiomer of a (-)-(11S,2'R)-erythro-mefloquine.	C1CCN[C@@H](C1)[C@@H](C2=CC(=NC3=C2C=CC=C3C(F)(F)F)C(F)(F)F)O
2763159	The molecule is a tautomer of 2-heptyl-4-hydroxyquinoline, with a quinolone structure consisting of quinolin-4(1H)-one carrying a heptyl substituent at position 2. It has a role as an antibacterial agent, an iron chelator, a signalling molecule, and a metabolite. It is a monohydroxyquinoline and a quinoline N-oxide.	CCCCCCC1C(=O)N=C2C=CC(O)=CC2=C1
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.	CC(C)[C@@H](C(=O)NC(C)C1=CC=C(CC1)Cl)NC(=O)OC(C)(C)C
24755502	The molecule is a carboxylate anion derived from L-tartaric acid. It has a role as a chelating agent in analytical chemistry, biologically active and a coolant. It is a conjugate base of L-tartaric acid and a tartrate(1-). It is an enantiomer of a D-tartrate(1-).	[C@@H]([C@H](C(=O)[O-])O)(C(=O)O)O
54686804	The molecule is a 2-pyranone in which the hydrogens at positions 4 and 6 of 2H-pyran-2-one are replaced by hydroxy and hexyl groups respectively. It is a member of 2-pyranones and a heteroaryl hydroxy compound.	CCCCC1=CC(=CC(=O)O1)O
75447	The molecule is a member of the class of benzoisoquinolines that is 6-amino-2-(4-methylphenyl)-1,3-dioxo-2,3-dihydro-1H-benzo[de]isoquinoline-5-sulfonic acid. It has a role as a fluorochrome and a histological dye. It is an arenesulfonic acid, a primary arylamine, a benzoisoquinoline, and a dicarboximide. It is a conjugate acid of a lissamine flavine FF(1-).	C1=CC(=CC=C1C)N2C(=O)C3=CC=CC4=C3C(=CC(=C4NC(=O)C5=CC=CC2=C5)S(=O)(=O)O)C(=O)O.[Na+]
62672	The molecule is a hydrate that is the tetrahydrate form of beryllium sulfate. It has a role as an allergen. It is a hydrate and a metal sulfate. It contains a beryllium(2+) sulfate.	O.O.O.O.[O-]S(=O)(=O)[O-].[Be+2]
6326776	The molecule is the D-enantiomer of glyceric acid. It is a conjugate acid of a D-glycerate. It is an enantiomer of an L-glyceric acid.	C([C@@H](C(=O)O)O)O
13284402	The molecule is a heteroarenecarbaldehyde that is indole in which the hydrogen at position 3 has been replaced by a 2-oxoethyl group. It has a role as a mycotoxin found in food products and a plant metabolite. It is an alpha-ketoaldehyde, an indole alkaloid, a member of indoles, and an enone.	C1=CC=C2C(=C1)C=CN2C=O
86289482	The molecule is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of L-tyrosine; major species at pH 7.3. It is a conjugate base of a L-tyrosinium. It is a conjugate acid of a L-tyrosinate(1-). It is a tautomer of a L-tyrosine.	CC1=CC(=C(C=C1)O)C[C@@H](C(=O)[O-])[NH3+]
118797962	The molecule is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,21R)-21-hydroxydocos-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,21R)-21-hydroxydocos-2-enoic acid. It is a conjugate acid of an ascr#39(1-).	C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@@H](C)CCCCCCCCCCCCCCCCCCCCCC/C=C/C(=O)O)O)O
137547	The molecule is a pentenoic acid with triple bond at position 2, resulting in 2-pentynoic acid. It is a monocarboxylic acid containing a carbon-carbon triple bond, characterized by sharp odor, low water solubility, and a carboxylic acid functional group. It is a conjugate acid of a 2-pentynoate.	C#CC(=O)O
74603253	The molecule is a hydroxy monocarboxylic acid anion that is the conjugate base of ibuprofen, obtained by deprotonation of the carboxy group. It has a role as a drug metabolite. It is a conjugate base of an ibuprofen and a tertiary alcohol.	CC(C)C1=C(C=CC=C1)C(C(=O)[O-])O
11595378	The molecule is a hydroxydocosahexaenoic acid that consists of (4Z,7Z,10Z,14E,16Z,19Z)-docosahexaenoic acid bearing an additional 13-hydroxy substituent. It has a role as a 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.	CC/C=C\C/C=C\C/C=C\C/C=C\C=C\C(C/C=C\C/C=C\CCC(=O)O)O
151001	The molecule is a phenylalanine derivative that is phenylalanine carrying an amino group at position 4 on the benzene ring. It is a non-proteinogenic alpha-amino acid, a phenylalanine derivative and a substituted aniline.	C1=CC(=CC=C1C[C@@H](C(=O)O)N)N
22806751	The molecule is an amino trisaccharide consisting of N-acetylglucosamine having a fucosyl residue attached at the 3-position via an alpha-linkage and a galactosyl residue attached at the 4-position via a beta-linkage. It has a role as an epitope and an antigen. It is an amino trisaccharide and a glucosamine oligosaccharide.	C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](OC([C@@H]2NC(=O)C)O)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O
16061345	The molecule is a hexahydroxy bile alcohol that is 5beta-cholestane substituted by double bonds at positions 2, 4, 6 and 20 and hydroxy groups at positions 3alpha, 7alpha, 12alpha, 24xi, 25, and 26. It has a role as a Micromonospora metabolite.	C[C@H](C[C@@H]([C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CCC(=O)C4)C)C)O)C(C)CO
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+).	C1[C@H](N=C(N[C@H]1O)N)[C@H]2C(=O)NC[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N/C(=C/NC(=O)N)/C(=O)N2)CO)CO)NC(=O)C[C@H](CCCN)N.OP(=O)(O)O
70679009	The molecule is a branched amino hexasaccharide consisting of a linear chain of beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose and N-acetyl-beta-D-glucosamine, linked (1->3), (1->3) and (1->4) respectively, with an alpha-L-fucose residue linked to each N-acetyl-beta-D-glucosamine residue, (1->3)-linked to the reducing-end GlcNAc and (1->4)linked to the GlcNAc at the non-reducing end. It has a role as an epitope. It is an amino hexasaccharide and a glucosamine oligosaccharide.	C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O[C@H]6[C@H]([C@@H]([C@@H]([C@@H](O6)C)O)O)O)NC(=O)C)O)NC(=O)C)O)CO)O)O)O
446816	The molecule is a triazolo[4,3-a]quinoxaline that is substituted with a chlorophenyl and a 2-(dimethylamino)-N-ethylaminocarbonyl group. It belongs to the class of synthetic cannabinoids and is a potent agonist at the cannabinoid receptors. It is an environmental contaminant and a xenobiotic with psychoactive properties. It is a quinoxaline, a triazole, and an aromatic ether.	CC(C)(C)N1C=C(C=N1C)NC(=O)NC2=CC=C(C=C2)Cl
91972203	The molecule is an amino oligosaccharide that is an undecasaccharide derivative in which two alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl tetrasaccharide chains are linked (1->3) and (1->6) to the mannose residue of a beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-D-glucosamine trisaccharide. It is an amino oligosaccharide and a glucosamine oligosaccharide.	CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@@H]([C@H](O[C@@H]4OC[C@@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)NC(=O)C)O[C@@H]7[C@H](O[C@H]([C@@H]([C@H]7O)NC(=O)C)O)CO)CO)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)NC(=O)C)O)O)CO)O)CO)O)O)O
54445	The molecule is a cis-fused bicyclic compound with a pyranose ring and an oxan ring. It has hydroxy substituents at positions 2, 3, 4, and 5, making it a tetrahydroxy derivative. It has a role as an antioxidant and has potential applications in pharmaceuticals.	C1[C@@H](O)[C@H]2[C@H]([C@@H]([C@@H](NC2)[C@@]1(O)C)O)O
70680257	The molecule is a naturally occurring polyketide that is an intermediate in the biosynthesis of anthraquinone glycosides. It has a role as a plant metabolite. It is a member of catechols, a member of quinones, a cyclic ketone, a carbopolycyclic compound and an enol. It derives from an anthraquinone.	C[C@H]1[C@H](C[C@H]2[C@@H]1[C@@H](OC(=O)C=C2[C@H](C(=O)OC)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
62852	The molecule is an alkyl glycoside consisting of a heptyl group and a beta-D-glucopyranose moiety joined by an O-glycosidic bond. It has a role as a surfactant and a derivative of glucose.	CCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
57339203	The molecule is a member of the class of ferrichromes that is an iron(III) chelate of a homodetic cyclic peptide made up of a tripeptide of glycine and a tripeptide of N(4)-acetyl-N(4)-hydroxy-L-ornithine. It has a role as an Escherichia coli metabolite.	CC(=O)N(CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCN(C(=[OH+])/C)O)CCCN(C(=O)C)O)CO)CO)O)[Fe]
9543176	The molecule is a terephthalate dianion resulting from the loss of two protons from the carboxy groups of terephthalic acid. It is a conjugate base of a terephthalic acid and an aromatic dicarboxylate dianion. It occurs in the environment as a degradation product of phthalate esters and has a role as a human metabolite.	C(=C\C(=O)[O-])\C(=C/C(=O)[O-])\C(=O)[O-]
29507	The molecule is an iodide derivative of tetradecane with an iodo group at the terminal carbon position. It has a role as an organic halide and an alkyl iodide. It is a member of the class of iodine-containing alkanes and has the general structure of a long-chain saturated hydrocarbon.	CCCCCCCCCCCCCCI
2826714	The molecule is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and a tetracosanoyl group attached to the nitrogen. It derives from an alpha-D-galactose and a tetracosanoic acid.	CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H]([C@H](CO)O)O)O
5281006	The molecule is a cephalosporin antibiotic with an unsaturated carbon-carbon bond. It has a (2R)-2-amino-2-(4-hydroxyphenyl)acetylamino side group at the 7beta-position of the cephem skeleton. It is active against a wide range of Gram-positive and Gram-negative bacteria and used for the treatment of various infections. It has a role as an antibacterial drug.	CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=C(C=C3)O)N)SC1)C=O
66826	The molecule is an organoarsonic acid where the organyl group is 4-nitrophenyl. It has a role as a coccidiostat, an antibacterial drug, an agrochemical and an animal growth promotant. It is an organoarsonic acid and a member of nitrophenols. It derives from a phenylarsonic acid.	C1=CC(=C(C=C1[N+](=O)[O-])[As](=O)(O)O)
73670	The molecule is a halogenated biaryl that consists of a chlorinated phenyl ring attached to a pyrazole ring, which is further connected to another chlorinated phenyl ring. The structure exhibits potential pharmacological activity as it is commonly found in biologically active compounds such as kinase inhibitors and anti-cancer agents. It is a member of the class of chlorobenzenes, a chloropyrazole, and a biaryl.	C1=CC=C(C=C1)N1N=C(N=C(N1)C2=CC=CC=C2)C3=CC=CC=C3
11561674	The molecule is an organic heterotricyclic compound, a benzoisothiazole and a ketamide with an S-alkyl-substituted thiobenzoate group. It has a role as an antipsychotic agent and a selective dopamine D2-receptor antagonist. It contains a thiobenzoate ester, an N-acylpiperidine and a morpholine.	CCOC1=CC(=C(C=C1)OC)C(C2=CC(=O)NC2=O)C(=O)NC(C)S(=O)(=O)C
132274411	The molecule is a glycerolipid with two fatty acid chains esterified to glycerol, the first being a 17-carbon stearic acid and the second being a nonanoic acid. The glycerol 3-phosphate group is esterified to a phosphate group. It is a 1,2-diacyl-sn-glycerol 3-phosphate derivative and is a conjugate acid of a 1-stearoyl-2-nonanoyl-sn-glycero-3-phosphate(2-).	CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)O
15558960	The molecule is a pseudoguaianolide with anti-inflammatory activity isolated from the aerial parts of Inula hupehensis It has a role as an anti-inflammatory agent and a plant metabolite. It is a gamma-lactone, a cyclic ketone, an organic heterotricyclic compound, a pseudoguaianolide and a secondary alcohol.	C[C@@H]1C[C@H]2[C@@H]([C@H](C(=O)O2)C)[C@@H]([C@]3([C@H]1CCC3=O)C)O
24778945	The molecule is a phosphatidylcholine 38:1 in which the 1- and 2-acyl groups are specified as eicosanoyl and (9Z)-octadecenoyl respectively. It derives from arachidic acid and a (9Z)-octadecenoic acid.	CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
69351	The molecule is an octanoate ester obtained by the formal condensation of the carboxy group of octanoic acid with the hydroxy group of propanol. It has a role as a metabolite. It derives from a propan-1-ol.	CCCCCCCC(=O)OCCC
53476539	The molecule is a peptidyl nucleotide that combines features of an O-linked glycosyl peptidyl adenosine monophosphate and an N-linked glycosylated peptide. It is involved in the ubiquitin-proteasome pathway, modulating the stability of several target proteins. This molecule is a member of adenosines and a peptidyl nucleotide. It derives from an adenosine 5'-monophosphate.	CC(CCCNC(=O)C1CCCN1C(=O)NP(=O)(O)OC2C(COP(=O)(O)O)OC(C2O)N3C=NC4=C(N=CN=C43)N)CN
42607475	The molecule is a 1-acyl-sn-glycerophosphoserine compound having an arachidonoyl substituent at the 1-hydroxy position. It is a metabolite, a 1-acyl-sn-glycero-3-phosphoserine, and a lysophosphatidylserine 20:4. This molecule derives from prostaglandin J2 and arachidonic acid.	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)O
10103306	The molecule is a 4-amino dicarboxylic acid that is glutamic acid with a hydroxyl group at position 4. It has a role as a metabolite and a mouse metabolite. It derives from a glutamic acid. It is a conjugate acid of a 4-hydroxyglutamate.	C(CC(=O)O)(C(=O)N)CC(O)C
43815	The molecule is a benzodioxole and piperidine containing structure, with a fluorobenzene group connected to the piperidine ring via an ethyl linker. It is an organic compound and has a role as a serotonin uptake inhibitor. It is a member of benzodioxoles, an aromatic ether, a member of piperidines, and a monofluorobenzene.	C[C@@H]1CN(C[C@@H](C1)OC2=C(OCO2)C3=CC=CC=C3)C4=CC=C(C=C4)F
145712527	The molecule is a cyclic dipeptide that consists of a 3-methylindole ring fused to a pyrrolopyrazine ring. It is a member of indoles and a pyrrolopyrazine, featuring a 1,1-dimethylallyl group at position 2 on the indole ring. It is derived from a Trp-Pro dipeptide.	C1C[C@H]2C(=O)NC(=CN2C1)CC3=CNC4=CC=CC=C43
53852982	The molecule is a mannotriose that is D-mannopyranose in which the hydroxy groups at positions 2 and 4 have each been converted into the corresponding alpha-D-mannopyranose derivative. It derives from an alpha-D-Manp-(1->2)-D-Manp.	C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)CO)O)OC4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
25200557	The molecule is a peptide anion that is the conjugate base of gamma-Glu-Ala, obtained by removal of protons from the two carboxy groups as well as protonation of the amino group; major species at pH 7.3. It is a conjugate base of a gamma-Glu-Ala.	C(CC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])[C@H](C(=O)[O-])[NH3+]
86289483	The molecule is a tyrosine derivative that is L-tyrosine in which the hydrogens at positions 3 and 5 on the phenyl ring are replaced by a methyl and hydroxy groups respectively. It is an L-alpha-amino acid zwitterion, formed by transferring a proton from the carboxy group to the amino group. It is a tautomer of a 5-hydroxy-3-methyl-L-tyrosine zwitterion.	C[C@H](C1=CC(=CC(=C1O)[NH3+])O)C[C@@H](C(=O)[O-])N
5280612	The molecule is a 1-acylglycerone 3-phosphate in which the acyl group is specified as oleoyl. It derives from an oleic acid. It is a conjugate acid of a 1-oleoylglycerone 3-phosphate(2-).	CCCCCCCC/C=C\CCCCCCCC(=O)OCC(=O)COP(=O)(O)O
53478105	The molecule is a 1,2-diacyl-sn-glycerol where oleoyl and linoleoyl are the 1- and 2-acyl groups respectively. It has a role as a mouse metabolite. It derives from an oleic acid and a linoleic acid.	CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC/C=C\C/C=C\CCCCCCC
128505	The molecule is an aminoglycoside that consists of 2-amino-2-deoxy-beta-D-glucopyranose and 4-amino-4-deoxy-alpha-D-galactopyranose residues joined by a (1->4) glycosidic bond. It is a primary amino compound and an aminoglycoside antibiotic. It derives from a kanamycin B.	C([C@@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@@H]([C@H](O[C@@H]([C@H]2O)O)O)N)O)O)N)O)O
5280406	The molecule is an O-acyl carbohydrate that is beta-D-glucose carrying a sinapoyl group at the 1-position. It has a role as a plant metabolite and exhibits antioxidant activity. It is derived from a beta-D-glucose and a trans-sinapic acid.	COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
5460889	The molecule is the D-enantiomer of methioninate. It has a role as 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.	CSCC[C@H](C(=O)[O-])N
70678903	The molecule is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of [alpha-D-GalNAc-(1->4)]4-alpha-D-GalNAc-(1->3)-alpha-D-diNAcBac-tritrans,heptacis-undecaprenyl diphosphate; major species at pH 7.3. It is a conjugate base of an [alpha-D-GalNAc-(1->4)]4-alpha-D-GalNAc-(1->3)-alpha-D-diNAcBac-tritrans,heptacis-undecaprenyl diphosphate.	C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)NC(=O)C)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O[C@@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O[C@@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)NC(=O)C)O)NC(=O)C)O)NC(=O)C)O)NC(=O)C)NC(=O)C
56927880	The molecule is a salt composed of a protonated methylamine cation and a trifluoroacetate anion. It is an organic salt, an organofluorine compound and a methylamine derivative. It derives from a methylamine and a trifluoroacetic acid.	CC[NH3+].C(=O)(C(F)(F)F)[O-]
93362	The molecule is an aromatic sulfate ester that is o-tolunitrile in which one of the hydrogens ortho to the cyano group is replaced by a carbamoylthio group and the hydrogen para to the cyano group is replaced by a sulfonic ester group. It is used as a herbicide mainly on rice and barley crops. It has a role as a herbicide. It is a 2-nitrobenzonitrile, an organic sulfonate, and a member of anilides.	CC(=O)NSC1=CC=C(C=C1)OS(=O)(=O)C
121232727	The molecule is a phenolate anion that is the conjugate base of 6-methylpretetramide, obtained by deprotonation of the 4-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 6-methylpretetramide.	CC1=C2C=CC=C(C2=C(C3=C1C=C4C=C(C(=C(C4=C3O)[O-])C(=O)N)O)O)O
6366484	The molecule is an alkyl sulfate that is the mono(2-butyloctyl) ester of sulfuric acid. It has a role as a surfactant and is used in the production of detergents. It derives from a 2-butyloctan-1-ol. It is a conjugate acid of a 2-butyloctyl sulfate(1-).	CCCCCCC(CCCC)COS(=O)(=O)O
53363843	The molecule is an abietane diterpenoid with formula C20H26O3, originally isolated from Tripterygium wilfordii. It has a role as a plant metabolite. It is an abietane diterpenoid, an aromatic ether, a carbotricyclic compound, an alpha,beta-unsaturated monocarboxylic acid and a tricyclic diterpenoid.	CC1=C(CC[C@]2([C@H]1CCC3=C2C(=C(C(=C3)C(C)C)O)O)C)C(=O)O
53477674	The molecule is a 1D-myo-inositol tetrakisphosphate containing four phosphate groups at positions 1, 3, 4, and 5, and a single hydroxyl group at position 6. It derives from a myo-inositol. It is a conjugate acid of a 1D-myo-inositol 1,3,4,5-tetrakisphosphate(8-).	[C@H]1([C@@H]([C@H]([C@@H]([C@H]([C@H]1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O
6419766	The molecule is a member of the class of quinazolines that is quinazoline which is substituted at positions 2 and 4 by a phenyl and a (6-methyl-1H-pyrazolo[3,4-b]pyridin-3-yl)nitrilo group, respectively. It is a member of quinazolines, a member of pyrazolopyridines, a secondary amino compound, and an aromatic amine.	C1=C(C=CC(=C1)C2=NC=CC3=CC(=O)NC(=C23)NC4=CC(=N5C(=N4)C=CN=C5C)C
86289422	The molecule is an organic cation obtained by deprotonation of the 5 and 7 positions of cyanidin 3-O-beta-D-glucoside. 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-glucoside betaine.	C1=CC(=C(C=C1C2=C(C=C3C(=CC(=O)C=C3O2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)[O-])O)[O-]
25093353	The molecule is a phenylurea that is urea substituted by a 1-(ethylsulfonyl)piperidin-4-yl and 4-(trifluoromethoxy)phenyl groups at positions 1 and 3 respectively. It has a role as an EC 3.3.2.10 (soluble epoxide hydrolase) inhibitor. It is a sulfonamide and a member of piperidines.	CS(=O)(=O)N1CCC(CC1)NC(=O)NC2=CC=C(C=C2)OC(F)(F)F
179394	The molecule is an enantiopure phosphinic acid derivative of 2-aminopropanoic acid. It has a chiral center with an S configuration and is a phosphinothricin analog. The molecule contains a carboxy group, an amino group, and a phosphinic acid group, making it a member of phosphinic and amino acids.	C(C1CC(N)CC1O)(O)P(=O)(O)O
17756117	The molecule is an alkaloid belonging to the hasubanan class found in Aconitum, a genus of plants in the family Ranunculaceae. It has a bicyclic structure containing a pyrroloindole and a tetrahydrobenzopyran moiety.	C2(C)[n+]1ccc3c(ccc4c3O[C@@H](c1c(cc2)O)c4)OC
71728420	The molecule is a 1,2-diacyl-sn-glycerol where oleoyl and linoleoyl are the 1- and 2-acyl groups respectively. It has a role as a mouse metabolite. It derives from an oleic acid and a linoleic acid.	CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](CO)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC
81466	The molecule is an enoate ester of methacrylic acid and ethylene glycol monoethyl ether. It is an enoate ester and an ether, and has a role as a polymerisation monomer. It derives from a methacrylic acid and an ethylene glycol monoethyl ether.	CC(=C)C(=O)OCCOCCOCCOC
57412271	The molecule is a monoterpenoid indole alkaloid with formula C22H24N2O4, originallly isolated from the seeds of Strychnos nux-vomica. It has a role as a plant metabolite. It is a delta-lactam, a cyclic ketone, an organic heterohexacyclic compound, a member of phenols, a tertiary amino compound and a monoterpenoid indole alkaloid.	CN1CC[C@]23[C@@H]4[C@H]5[C@@H](CC2=O)C(=CCO[C@H]5CC(=O)N4C6=C3C=CC(=C6)O)C1
6436081	The molecule is a long-chain primary fatty alcohol with a nonacosene backbone containing three double bonds located at positions 4, 7, and 10 (the 4Z,7Z,10Z-geoisomer). It is a long-chain alkene and a primary alcohol.	CCCCC/C=C\C/C=C\C/C=C\CCCCCCCCO
152990	The molecule is D-gluconic acid, a carboxylic acid derived from D-glucose. It occurs naturally in fruit and honey. It is a mild organic acid used in various industrial applications, including cleaning, metal finishing and water treatment. It is a conjugate acid of a D-gluconate.	C([C@@H]([C@H]([C@@H](CCCC(=O)O)O)O)O)O
5281718	The molecule is a stilbenoid that is cis-resveratrol substituted at position 3 by a beta-D-glucosyl residue. It has a role as a metabolite. It is a polyphenol, a stilbenoid, a beta-D-glucoside and a monosaccharide derivative. It derives from a cis-resveratrol.	C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O
11999968	The molecule is a bicarbonate ester obtained by the formal condensation of gallic acid with the hydroxy groups at positions 7 and 4' of 3',4,5,5,7-pentahydroxyflavan. Isolated from Eucalyptus spp, it exhibits antioxidative and antiproliferative activities. It has a role as a metabolite, an antioxidant, and an antineoplastic agent. It is a gallate ester and a tetrahydroxyflavan derivative. It derives from a flavan.	C1CC2=C(C=C(C=C2OC(=O)C3=CC(=C(C(=C3)O)O)O)OC1C4=CC(=C(C(=C4)O)O)O)O
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.	C([C@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O
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 (Z)-hex-3-enoic acid. It is a cis-3-enoyl-CoA, a medium-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a cis-hex-3-enoic acid. It is a conjugate acid of a (Z)-hex-3-enoyl-CoA(4-).	CCC/C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
312145	The molecule is an organic heterotetracyclic compound and a monocarboxylic acid ester. It is an anthracycline and a quinoline alkaloid. It has a role as a bacterial metabolite, an antineoplastic agent, a cardiotoxic agent, and a DNA intercalating agent. The molecule contains an anthracycline aglycone.	CC(=O)O[C@@H]1C[C@]2([C@@H](CCC2=O)C3=C1[C@]4([C@H](C(=O)C4=C(C3=O))COC)C)C
25202134	The molecule is a divalent inorganic anion obtained by deprotonation of both O and S atoms in the thiophosphonic acid. It is a conjugate base of thiophosphonic acid and a phosphorus oxoanion. It has a role as a phosphorothioic O,S-acid anion.	OP(=S)([O-])S
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-).	C[C@H]1[C@H]([C@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O)O
16736529	The molecule is a diazepine compound that has the structure of a pyrimido[4,5-b]quinoline. It is a selective adenosine A2A receptor antagonist with potential antiparkinsonian activity. It has a role as an adenosine A2A receptor antagonist and an antiparkinson drug. It is a diazepine, a pyrimido[4,5-b]quinoline, and an organochlorine compound.	C1=NC(=NC2=C1N=C(NC2=O)N)C3=CC(=NC(=C3)Cl)OC
45052211	The molecule is a disaccharide consisting of beta-D-galactopyranose in which the hydroxy group at position 4 has been converted into the corresponding alpha-D-glucopyranoside. It is a glycoside and a glycosylgalactose. It derives from a beta-D-galactose and an alpha-D-glucose.	C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H](C[C@@H](C(=O)CO)O)O)O)O)O)O
6437379	The molecule is an enoate ester derivative featuring a phenyl ring, an enol ether, and a methyl ester group. It possesses potential applications in various organic syntheses and as a precursor in the preparation of polymerizable compounds and complex molecules.	C/C(=C/C=C/C1=CC=CC=C1)/C(=C\OC)/C(=O)OC
46173958	The molecule is a proanthocyanidin found in Cinnamomum cassia and Cinnamomum zeylanicum. It has a role as a cyclooxygenase 2 inhibitor and a plant metabolite.	C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=C3C(=CC5=C4[C@@H]6[C@H]([C@](O5)(OC7=CC(=CC(=C67)O)O)C8=CC(=C(C=C8)O)O)O)O)C9=CC(=C(C=C9)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O
51351807	The molecule is a mixed phosphatidic acid in which the two acyl groups are specified as palmitoyl and stearoyl, with the palmitoyl residue being connected via a thioester linkage to the N-terminal cysteine of a cysteamine residue. It is a primary amino compound, a thiol derivative, an organic disulfide and a fatty acid ester.	CCCCCCCCCCCCCCCC(=O)OCC(CSC[C@@H](C(=O)O)N)OC(=O)CCCCCCCCCCCCCCC
36324	The molecule is a tricyclic compound consisting of a central pyridine ring fused with two benzene rings at positions 2,3 and 5,6. It has two methyl substituents on the outer benzene rings and a formamidine functional group attached to the pyridine ring.	CC1=CC(=C(C=C1)N2C=NC(N=C2C)C)C
95433	The molecule is a 2-hydroxyneopentanoic acid, a monocarboxylic acid featuring hydroxy and oxo substituents at positions 2 and 3, respectively. It derives from a neopentyl group. It is a conjugate acid of a 2-hydroxy-2-methylpropanoate.	CC(C)C(C(=O)O)O
118797961	The molecule is a fatty acid amide obtained by formal condensation of the alcoholic hydroxy group of (20Z)-20-hydroxydocosanoic acid with ascarylopyranose (the alpha anomer) and the carboxamide function with the amino group of 4-aminophenol. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a fatty acid amide, a monocarboxylic acid, and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (20Z)-20-hydroxydocosanoic acid and a 4-aminophenol.	C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCC/C=C\C(CCCCCCCCCCC(=O)NCCO)C)O)O
1794427	The molecule is a cinnamate ester obtained by formal condensation of the carboxy group of 4-coumaric acid with the 5-hydroxy group of (-)-quinic acid. It has a role as a metabolite. It is a cinnamate ester and a cyclitol carboxylic acid. It derives from a (-)-quinic acid and a 4-coumaric acid.	C1[C@H]([C@@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O
70678649	The molecule is an amino disaccharide that consists of N-acetyl-beta-D-glucosamine having a 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.	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)COS(=O)(=O)O)O)O)O)O
122198276	The molecule is a member of the class of 2,5-diketopiperazines that is 2,5-diketopiperazine which is substituted at positions 3 and 6 by 3-(hydroxyamino)propyl groups in which the nitrogens have been acylated by (2E)-5-hydroxy-3-methylpent-2-enoyl groups. The substituent at position 3 has been further modified by having its terminal hydroxy group esterified by condensation with the carboxy group of N(2)-acetyl-N(5)-hydroxy-L-ornithine in which the N(5) nitrogen has been acylated by a (2E)-5-hydroxy-3-methylpent-2-enoyl group. It has a role as a siderophore. 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 acid of a desferricoprogen(3-)	CC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCNC(=O)CC(=O)N(CCCCCN)[O-])[O-])[O-]
14475218	The molecule is an aryl sulfonamide antibiotic exhibiting an anti-hypotensive effect. It has a role as a diuretic, loop diuretic, a human metabolite, hypertensive agent, an antihypertensive agent, and a prodrug of a metabolite. It is an aminopyridine and a primary carboxamide. It derives from a torasemide.	CC(C)NC(=O)NS(=O)(=O)C1=C(C=CN=C1)C2=CC(=CC(=C2)C(=O)O)O
135418940	The molecule is a thiopyranopyrimidine that is 1,5,7,8-tetrahydro-4H-thiino[4,3-d]pyrimidin-4-one substituted at position 2 by a p-trifluoromethylphenyl group. It is a thiopyranopyrimidine, an organic sulfide and an organic fluoride compound.	C1CSCC2=C1N=C(NC2=O)C3=CC=C(C=C3)C(F)(F)F
7955	The molecule is an organic cation obtained by protonation of one of the three ring nitrogens of melamine. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as a xenobiotic metabolite. It is a conjugate acid of a melamine.	C1(=NC(=NC(=N1)N)N)N
6438678	The molecule is an L-alanine derivative bearing a 4-methoxy-2-oxobut-3-enoyl group at its side-chain amino group. It has a role as a bacterial metabolite. It is an enamide, a dicarboxylic acid monoester, a primary carboxamide, a non-proteinogenic L-alpha-amino acid, and a methyl ester. It derives from a 3-amino-L-alanine and a 4-methoxy-2-oxobut-3-enoic acid. It is a conjugate acid of a 3-{[(2E)-4-methoxy-4-oxobut-2-enoyl]amino}alaninate.	COC(=O)C(=C)C(=O)NC[C@@H](C(=O)O)N
11428	The molecule is an alkyl alcohol that is pentane in which a hydrogen of one of the methyl groups is substituted by a hydroxy group. It has a role as a solvent, a metabolite, and a fragrance. It is a primary alcohol, an alkyl alcohol, and a volatile organic compound. It derives from a hydride of a pentane.	CCC(C)C(C)O
71581261	The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (9Z,12Z,15Z,18Z,21Z)-pentacosaheptaenoic acid. It is a polyunsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It derives from a (9Z,12Z,15Z,18Z,21Z)-pentacosaheptaenoic acid. It is a conjugate acid of a (9Z,12Z,15Z,18Z,21Z)-pentacosaheptaenoyl-CoA(4-).	CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
3084375	The molecule is a long-chain fatty aldehyde resulting from the formal oxidation of the hydroxy group of triacontan-1-ol. It has a role as a plant metabolite. It is a long-chain fatty aldehyde and a 2,3-saturated fatty aldehyde. It derives from a triacontane.	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=O
91848953	The molecule is a linear amino tetrasaccharide consisting of four N-acetylglucosaminyl residues linked beta(1->4). It has a role as an epitope. It is an amino tetrasaccharide and a member of acetamides.	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@@H]([C@H](O[C@@H]2O)CO)O)O)NC(=O)C)O[C@H]3[C@H]([C@@H]([C@H](O[C@H]3O)CO)O)NC(=O)C)O[C@H]4[C@@H]([C@H]([C@H](O[C@H]4O)CO)O)O
9796904	The molecule is a bridged-ring hexahydrocanylidene that is 2,6,6,9-tetramethyl-1,9-dioxaspiro[4.5]deca-6,9-dien-8-one in which the bridgehead positions carry N,N-diallyl substituents. It is an organic heterotetracyclic compound, a secondary amine, and a member of cyclohexenes.	C1CN(CC1)C2C=CC(=O)C=C2
193732	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 glycine. It is a purine ribonucleoside 5'-monophosphate and a glycine derivative. It derives from an adenosine 5'-monophosphate. It is a conjugate acid of a glycyl-AMP(1-).	C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)OC(=O)CN)O)N
91848827	The molecule is an amino tetrasaccharide comprising of N-acetyl-alpha-D-galactosaminyl, beta-D-galactopyranosyl and 3-sulfated beta-D-galactopyranosyl residues joined by (1->3) and (1->4) glycosidic linkages. It has a role as an epitope and is an amino tetrasaccharide and an oligosaccharide sulfate.	C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2[C@H]([C@H]([C@@H](O[C@H]2O[C@H]3[C@H]([C@H](OC([C@@H]3NC(=O)C)O)CO)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)OS(=O)(=O)O)O)NC(=O)C)O)O)O")
85692	The molecule is a very long-chain hydroxy fatty acid composed of cerotic acid having a 2-hydroxy substituent. It is a straight-chain fatty acid, 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 2-hydroxyhexacosanoate.	CCCCCCCCCCCCCCCCCCCCCCCC[C@H](C(=O)O)O
67206	The molecule is a member of the class of coumarins that is 7-hydroxycoumarin bearing an additional phenyl substituent at position 4 as well as a carboxamide group at position 3. It has a role as a fluorochrome and a plant metabolite. It is a member of phenols, a carboxamide and a member of coumarins.	C1=CC=C(C=C1)C2=C(C(=O)N=C3C2=C(C=C3)O)O
254630	The molecule is a member of the class of chromenes that is 2H-1-benzopyran substituted by methyl groups at positions 2 and 2, an ethyl group at position 4, a hydroxy group at position 7 and a 4-methoxyphenyl group at position 3 respectively. It is a member of chromenes, a monomethoxybenzene and a member of phenols.	C[C@@H]1C=C[C@H](C1=CC2=C(C=C(C=C2)OC)OC)C3=C(C=C(C=C3)C)M
16759325	The molecule is a primary fatty amide resulting from the formal condensation of the carboxy group of all-cis-icosa-5,8,11-trienoic acid with ammonia. It derives from an all-cis-icosa-5,8,11-trienoic acid.	CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)N
6950480	The molecule is a branched-chain carboxylic acid anion and a chiral molecule. It is the conjugate base of (S)-2-methylbutanoic acid, an enantiomer of (R)-2-methylbutanoic acid. It has a role as a bacterial and human metabolite.	CC[C@H](C(=O)[O-])C
17106	The molecule is a D-arabinopyranose having alpha-configuration. It has a role as an allergen. It is an enantiomer of an alpha-L-arabinopyranose.	C[C@H]1[C@@H]([C@H]([C@H](C(O1)O)O)O)O
9543003	The molecule is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-coumaroylpyruvic acid. It is a conjugate acid of a 3-coumaroylpyruvate-CoA(4-). It derives from a 3-coumaroylpyruvate and a coenzyme A.	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C(/C=C/C4=CC=CC=C4)S(=O)(=O)C)O
10621	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.	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)O)OC)O)O)O)O)O)O)O
132282070	The molecule is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#15. It derives from an oscr#15. It is a conjugate acid of an oscr#15-CoA(4-).	C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O)O)O)O)O
52922146	The molecule is a phosphatidylcholine 32:4 in which the two acyl substituents at positions 1 and 2 are specified as lauroyl and arachidonoyl respectively. It has a role as a mouse metabolite. It is a phosphatidylcholine 32:4 and a 1-acyl-2-arachidonoyl-sn-glycero-3-phosphocholine. It derives from a dodecanoic acid and an arachidonic acid.	CCCCCCCCCCCC(=O)O[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
16737097	The molecule is an organic heterotricyclic compound that is 1H,6H-pyrano[4,3-c]isochromene-7-carbaldehyde substituted by hydroxy groups at positions 9 and 10, methoxy group at position 8, oxo group at position 1 and a propenyl group at position 3. It is isolated from the fermented mushroom Cyathus stercoreus and exhibits radical scavenging activities. It has a role as a radical scavenger and a fungal metabolite. It is a polyketide, a polyphenol, a delta-lactone, a cyclic ether, an aromatic ether, an arenecarbaldehyde and an organic heterotricyclic compound.	C/C=C/C1=CC2=C(C3=C(C(=C(C(=C3CO2)C=O)OC)O)O)C(=O)O1
3587356	The molecule is a short-chain fatty acid anion that is the conjugate base of a methylbutyric acid, obtained by deprotonation of the carboxy group. It has a role as a branched-chain saturated fatty acid anion. It is a conjugate base of a methylbutyric acid.	CC(C)CC(=O)[O-]
68853159	The molecule is a sodium salt of 2-amino-5-[(1-methoxy-2-methylindolizin-3-yl)carbonyl]benzoic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a 2-amino-5-[(1-methoxy-2-methylindolizin-3-yl)carbonyl]benzoic acid and a member of indolizines, aminobenzoates, aromatic ethers, and aromatic ketones.	CC1=C(N2C=CC=CC2=C1OC)C(=O)C3=CC(=C(C=C3)N)C(=O)[O-].[Na+]
10006666	The molecule is a bile acid taurine conjugate derived from 7-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.	C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
439282	The molecule is a non-proteinogenic L-alpha-amino acid that is L-aspartic acid 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-aspartic acid zwitterion. It is a conjugate acid of a 4-methylene-L-aspartate(1-).	C=C(C[C@@H](C(=O)O)N)C(=O)O
57339202	The molecule is an alpha-D-Galp-(1->3)-D-GalpNAc in which the anomeric centre at the reducing end has alpha-configuration. It is an alpha-D-Galp-(1->3)-D-GalpNAc and a D-Galp-(1->3)-D-GalpNAc.	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
45380432	The molecule is a member of the class of biphenyls that is a monocarboxylic acid ester obtained by formal condensation of the carboxy group of (2E)-4-(2,4-dioxo-5,5-diphenylpent-2-enyl)butanoic acid with the hydroxy group of n-pentyl alcohol. It is a member of biphenyls, an aromatic ether, an enoate ester, and a ketone. It derives from a hydride of a biphenyl.	CCCC1=C(C(=O)C2=CC=CC(=C21)C)OC3=CC=CC=C3C/C(=C\OC)/C(=O)OC
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).	O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Al+3].[Al+3]
121596227	The molecule is a steroid sulfate oxoanion that is the conjugate base of (3beta,5alpha,17beta)-17-hydroxyandrostan-3-yl sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a (3beta,5alpha,17beta)-17-hydroxyandrostan-3-yl sulfate.	C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4OS(=O)(=O)[O-])C)OS(=O)(=O)[O-]
70697875	The molecule is an organic heterohexacyclic compound containing a polycyclic cage structure and exhibiting cytotoxic properties. It is an antineoplastic agent derived from Garcinia hanburyi. The molecule features a cyclic ketone, a cyclic ether, a dioxo monocarboxylic acid, an alpha, beta-unsaturated monocarboxylic acid, and multiple phenolic groups. It has a role as a metabolite and an anti-HIV-1 agent.	CC(=CCC1=C2C(=C(C3=C1O[C@@]45[C@H]6C[C@@](C=C4C3=O)(C(=O)[C@@]5(OC6(C)C)CC=C(C)C)O)C=CC(O2)(C)C)C
56655569	The molecule is a lanostane-type triterpenoid isolated from the fruiting bodies of the fungus Ganoderma lucidum. It has a role as a plant metabolite, an antitumor agent, and an immunomodulator. It features a pentacyclic triterpenoid structure, an oxacycle, and several acetate ester groups.	CC(C)[C@@H]1[C@@H]2[C@@H]([C@H]3C[C@]([C@H](CC[C@@]([C@@H]2O3)(C)OC(=O)C)OC(=O)C)(C)O)[C@]4(CO4)[C@H]([C@H]1OC(=O)CCCCCCCCCCCCCCC)OC(=O)C
242486	The molecule is a methoxyflavanone that is flavanone substituted by methoxy groups at positions 4', 5, and 7 and a hydroxy group at position 6. It is a monohydroxyflavanone and a member of 4'-methoxyflavanones. It derives from a flavanone.	COC1=CC=C(C=C1)C2=C(C(=C(C(=C2)OC)OC)OC)OC(C3CC(=O)C(O3)C4=CC=C(C=C4)OC)
42626433	The molecule is a nucleotide-sugar consisting of ADP as the nucleotide fragment and D-ribose as the sugar component. It serves as a precursor for many cellular processes, has roles as an Escherichia coli metabolite and a human metabolite. It is a conjugate acid of an ADP-D-ribose(2-).	C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC4[C@@H]([C@H]([C@H](O4)COP(=O)(O)O)O)O)O)O)N
9543236	The molecule is a hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (S)-3-hydroxybutyryl acid. It has a role as a human metabolite and a mouse metabolite. It is a (S)-3-hydroxyacyl-CoA and a short-chain fatty acyl-CoA. It derives from a (S)-3-hydroxybutanoic acid and a butanoyl-CoA. It is a conjugate acid of a (S)-3-hydroxybutyryl-CoA(4-).	CCCCC(=O)[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
138453915	The molecule is a sulfonamide that is 4-chloroaniline in which the amino group is substituted by a methanesulfonyl group and one of the hydrogens attached to nitrogen is replaced by a 2-(1,3-benzoxazol-2-yl)phenyl group. It exhibits antibacterial properties and is a member of 1,3-benzoxazoles and a sulfonamide.	ClC1=CC=C(NC(=S)NC2=NC3=C(C=CC=C3)OC2C)C=C1
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 an 8-phenyloctyl group. Essentially a phytosphingosine analogue with a truncated lipid chain terminating in a benzene ring, it derives from an alpha-D-galactose.	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCCC2=CC=CC=C2)O)O
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.	CCCCCCCCC/C=C\CCCCCCCC(=O)OCCCC1=CC2=C(C(=C1)OC)OC(=C2)C3=CC4=C(C=C3)OCO4
53462	The molecule is an imidazoquinolineantine that is 1H-imidazo[4,5-c]quinoline carrying methyl and amino groups at positions 1 and 2 respectively. It is an imidazoquinoline and an aromatic amine, exhibiting pharmacologically active properties such as antimicrobial, anticancer, and anti-inflammatory activities. It also acts as an inhibitor for various kinases, including protein kinases. It is an imidazoquinoline, a member of a quinolines and an aromatic amine.	CN1C=NC2=CC3=C(C=NC(=C3C=C2)C)N1C
5280906	The molecule is a pyrrolizine alkaloid that is seneciphylline, a macrocyclic lactone derived from the Jacobaea plant family. It has a role as a Jacobaea metabolite. The compound features olefinic and pyrrolizine functionalities, as well as an ester linkage. Its structure is characterized by an organic heterotricyclic core and a tertiary alcohol group.	C[C@@H]1C[C@@](C(=O)O[C@@H]2CC[C@@]3([C@@H]2C=C3)C)([C@@H](C)O)O
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.	CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)OC)OC)O)O)COC
10409977	The molecule is a benzoate ester that is a member of benzoic acids and a beta-D-glucoside. It consists of 4-hydroxy-3-methoxybenzoic acid attached to a beta-D-glucopyranosyl residue at position 1 via an ester linkage. It has a role as an antioxidant, an anti-inflammatory agent, and a metabolite. It is a conjugate acid of a 4-(beta-D-glucosyloxy)-3-methoxybenzoate.	C1=CC(=CC=C1COC(=O)C2=CC(=C(C=C2O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
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. It is a conjugate base of a N-acetyl-D-methionine and an enantiomer of a N-acetyl-L-methionine(1-).	CC(=O)N[C@H](CCSC)C(=O)[O-]
134716637	The molecule is the monocarboxylic acid anion formed by loss of a proton from the carboxy group of perillic acid; principal microspecies at pH 7.3. It is a conjugate base of a perillic acid.	CC1(CCC=C(C1)[C@H]2CCC(=CC2)C=C[O-])C
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.	C[C@H]1CCC=C2[C@@]1(C[C@H](CC2)C(=C)C)C
54677972	The molecule is a benzothiazine that is a derivative of piroxicam, in which the pyridin-2-yl group is replaced by a 3-aminopyridin-2-yl group. It has a role as a non-steroidal anti-inflammatory drug, an analgesic, an antipyretic, and a cyclooxygenase inhibitor. It is a benzothiazine, a monocarboxylic acid amide, and a member of 1,2-thiazines. It is characterized by a sulfonyl group and a benzene ring, which are important for its biological activity.	CC1=CN=C(O1)NC(=O)C2=C(C3=CC=CC=C3S(=O)(=O)N2C)O
132282134	The molecule is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#15-CoA; major species at pH 7.3. It is a conjugate base of an oscr#15-CoA.	C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)([O-])[O-])O)O)O
4679	The molecule is a member of benzimidazoles, a sulfoxide, and a member of pyridines. It has a role as an EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor and an anti-ulcer drug. It contains fluorine and methoxy groups and exhibits a sulfonyl-amino linkage.	COC1=CC=C(C(=C1)OC)CN(CCS(=O)C2=NC3=C(C=CC=C3N2)OC(F)F)
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.	C[C@]12CCC/C(=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)/[C@@H]1CC[C@H]2[C@@]4(C[C@@H](CO4)CC(C)(C)O)C
444972	The molecule is a butenedioic acid in which the double bond has a trans- (E)-configuration. It has a role as a plant metabolite, an antioxidant, and an apoptosis inducer. It is a conjugate acid of a fumarate(1-) and a fumarate.	C(=C/C(=O)O)\C(=O)O
138756165	The molecule is a long-chain fatty acid anion derived from 17-hydroxyoleic acid with a beta-D-glucosidic group at position 17. The anion is formed by the deprotonation of the carboxy group. It is a beta-D-glucoside, a long-chain fatty acid, and a monounsaturated fatty acid anion. It is a conjugate base of a (9Z)-17-hydroxyoctadec-9-enoic acid 17-O-beta-D-glucoside.	CC(CCCCCC/C=C\CCCCCCCC(=O)[O-])O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
11246488	The molecule is a hydrochloride salt of quinazoline, which is characterized by a 3-bromophenylamino substituent at position 4, and methoxy substituents at positions 6 and 7. It acts as an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor and an epidermal growth factor receptor antagonist. The molecule is a member of quinazolines, an aromatic amine, a secondary amino compound, a member of bromobenzenes, and an aromatic ether. It is a conjugate base of PD-153035(1+).	COC1=C(C=C2C(=C1)C(=NC=N2)[NH3+]C3=CC(=CC=C3)Br)OC.Cl
31200	The molecule is an organothiophosphate ester that consists of a 4-nitrophenyl group bonded to the phosphorothioate moiety. It has a role as an acetylcholinesterase inhibitor, an agrochemical, and an insecticide. It derives from a 4-nitrophenol.	COP(=S)(OC)OC1=CC(=C(C=C1)N(=O)=O)C
6917929	The molecule is a polycyclic ether natural product isolated from marine sponges. It has a role as a chemical entity, a metabolite, and a marine metabolite. It is an organic oxoacid, an enoate ester, an organic heterodecacyclic compound, a cyclic ether, and a carbamate ester.	C[C@@H]1[C@@H](C2=C([C@]3([C@H]([C@]1(OC2)O)O)C)[C@]4(OC3=O)C5=C(C4=O)C(=O)OC5CCC(=O)O)C
53477670	The molecule is a hydroxylysine that is lysine substituted by a hydroxy group at position 5. It is a conjugate base of a 5-hydroxylysinium. It is a conjugate acid of a 5-hydroxylysinate.	C(CC(C(=O)[O-])C([C@H](N)O)O)CN
122391240	The molecule is a glycosyloxyflavone that is luteolin substituted by a 6-O-malonyl-beta-D-glucopyranosyl moiety at position 7 via glycosidic linkage. It is a beta-D-glucoside, a glycosyloxyflavone, a malonate ester and a trihydroxyflavone. It derives from a luteolin.	COC1=CC(=CC(=C1O)OC)C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)C)O)O)O)O
86289136	The molecule is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups and protonation of the amino group of dTDP-N-hydroxy-beta-L-evernosamine; major species at pH 7.3. It is a conjugate base of a dTDP-N-hydroxy-beta-L-evernosamine.	C[C@H]1[C@@H]([C@@](C[C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)NO)(C)[O-])OC
6277	The molecule is a cobalt molecular entity in which cobalt(2+) cation is associated with two acetate anions. It has a role as a Lewis acid and a catalyst. It is a cobalt molecular entity and an acetate salt.	CC(=O)[O-].CC(=O)[O-].[Co+2]
132472357	The molecule is a docosanoid anion that is a (14E,19Z)-docosa-8,10,12,14,19-pentaenoic acid, carrying three hydroxy substituents at positions 7, 16, and 17. An intermediate of specialised pro-resolving mediators, it has a role as a specialised pro-resolving mediator and a human xenobiotic metabolite. It is a docosanoid, a hydroxy polyunsaturated fatty acid, and a conjugate base of a 7,16,17-trihydroxy-(14E,19Z)-docosa-8,10,12,14,19-pentaenoate.	CC/C=C\CC(C(/C=C/C=CC=CC=CC(CCCCCC(=O)[O-])O)O)O
9908783	The molecule is a member of the class of viologens that is 1,1'-diethyl-4,4'-bipyridinium in which one of the nitrogens at the 4-position is replaced by a benzimidazol-1-yl group. It is an environmental pollutant and a toxic compound. It has a role as an herbicide and an uncoupling agent.	C1=CC=CC=C1C=NN2C(=O)C3=C(CCN=C3)N=C(C2)N4C=NC5=C4N=CN=C5N
3485262	The molecule is a dithiocarbamate salt that is the zinc salt of dimethyldithiocarbamic acid. It is used as an accelerator and activator for the vulcanization of rubber and as a fungicide. It has a role as an antifungal agrochemical. It is a dithiocarbamate salt and a zinc molecular entity. It contains a dimethyldithiocarbamate and a zinc(2+). It derives from a dimethyldithiocarbamic acid.	CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Zn+2]
135398643	The molecule is a purine ribonucleoside 5'-diphosphate having inosine as the nucleobase. It has a role as a fundamental metabolite. It is a purine ribonucleoside 5'-diphosphate and an inosine phosphate. It is a conjugate acid of an IDP(3-).	C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
65732	The molecule is an organic chloride salt consisting of a 1,6-dimethyl-5-(4-methylphenyl)phenazine-5,10-diamine cation and a chloride anion. It has a role as a histological dye, member of phenazines, and an organic cation.	C1(=C2N=C(N=C2C=C3C=CC=CC=C3)N)C=CC4=C1NC=C4.N.[Cl-]
68848	The molecule is an ergoline alkaloid bearing a sulphonamide substituent at the 8beta position, as well as a dimethylamino and an N-substituted isopropyl group at the 6 position. It has a role as an adrenergic antagonist, a peripheral vasodilator, and a serotonin antagonist. It is a member of ergolines, an organosulfur compound, and a sulfonamide. It is a conjugate base of a metergoline(1+).	CCN(CC)C(=O)N[C@@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1)C
21283465	The molecule is conjugate base of N(tele)-methylhistamine-4-acetic acid. It has a role as a human metabolite. It is a conjugate base of an N(tele)-methylhistamine-4-acetic acid.	CN1C=C(C=N1)CC(=O)[O-]
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 3,4,5-trihydroxyphenyl 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 catechols and a dimethoxybenzene.	C[C@H]1CC2=CC(=C(C=C2[C@@H]([C@H]1C)C3=CC(=C(C(=C3)O)O)OC)O)OC
53477637	The molecule is an acyl-CoA(4-) that is the tetraanion of allocholoyl-CoA, arising from deprotonation of phosphate and diphosphate functions. It has a role as a human metabolite. It is a steroidal acyl-CoA(4-) and a 3alpha-hydroxy bile acid CoA thioester(4-). It is a conjugate base of an allocholoyl-CoA.	C[C@H](CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)[C@H]4CC[C@@H]5[C@@]4([C@H](C[C@H]6[C@H]5[C@@H](CC7=C[C@H]6C[C@H](C7)O)C)O)C
40490621	The molecule is a 17,18-EETeTr(1-) in which the epoxy group has (17R,18S)-configuration. It is an EpETE(1-) and a long-chain fatty acid anion. It is a conjugate base of a 17(18)-EpETE and a 17(R),18(S)-EETeTr, and derives from an all-cis-5,8,11,14,17-icosapentaenoate.	CC[C@H]1[C@H](O1)C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)[O-]
25229567	The molecule is an organic chloride salt and a cationic fluorescent dye derived from 9-phenylxanthene. It has a role as a fluorochrome. It is an iminium ion and a xanthene dye.	CN1C2=CC=CC=C2C3=C1C=C(C(=O)ONC(=O)CCCCC4=CC=C(C=C4)S(=O)(=O)[O-])C=C3.[H+].[H+].CC(=O)ON(C(=O)CCCCC5=CC=C(C=C5)S(=O)(=O)[O-])C6=CC=C(C=C6)S(=O)(=O)[O-].[Cl-]
11268094	The molecule is a sulfonamide consisting of a pyrimidinyl and a benzene ring both substituted by a fluorine atom and linked via a carbonyl and sulfonamide moiety, respectively. It is a common scaffold found in various biologically active compounds including pharmaceutical drugs. It is a substituted anilide, a fluorobenzene and a pyrimidine derivative.	NC1=NC(=C(C1=O)C(=O)NC2CCNCC2)C(=O)C3=C(C=CC(=C3)F)F
90657233	The molecule is a carotenoid ether that is spirilloxanthin substituted at positions 1 and 1' by oxo and hydroxy groups respectively, and at position 2 by a hydroxy group. It is a carotenone, a carotenoid ether, and a carotenol. It derives from a spirilloxanthin.	C/C(=C\C=C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C(=O)C(C)(C)OC)/C)/C)/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C(C(C)(C)OC)O
47965	The molecule is a semisynthetic first-generation cephalosporin antibiotic having methyl and beta-(2R)-2-amino-2-phenylacetamido 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-).	CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=C(C=C3)O)N)SC1)C(=O)O
145944422	The molecule is a linear pentasaccharide 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 glycoside and a pentasaccharide derivative.	C(CCCS)CCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COP(=O)(O)OCCN)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)N
1549438	The molecule is a dipeptide zwitterion that is the zwitterionic form of D-serine with an D-alanyl residue attached to the alpha-nitrogen, arising from the migration of a proton from the carboxy terminus to the amino terminus. It has a role as a metabolite. It is a tautomer of a D-alanyl-D-serine zwitterion.	C[C@H](C(=O)N[C@H](CO)C(=O)[O-])[NH3+]
70697829	The molecule is a spirostanyl glycoside that consists of (3beta,5alpha)-spirostan-3,6-diol attached to a beta-D-glucopyranosyl-(1->2)-beta-D-galactopyranosyl residue at position 3 via a glycosidic linkage. It is isolated from Asparagus officinalis. It has a role as a mouse metabolite, a rat metabolite and a plant metabolite. It is a disaccharide derivative, a spirostanyl glycoside and an oxaspiro compound. It derives from a (25S)-5beta-spirostan-3beta-ol.	C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H](C5=C4C(=O)C[C@@H](C5)O)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C)O)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C)O)O)O)C)C(=O)CC[C@@H]1O
169137	The molecule is a naphthoquinone that is naphthalene in which positions 1, 2, 3, and 4 are substituted by oxo groups. It has a role as a Saccharomyces cerevisiae metabolite. It is a member of naphthoquinones, a naphthalene and a ketone. It is a conjugate acid of a 1,2,3,4-tetrahydroxynaphthalene(4-).	C1=CC=C2C(=C1)C(=O)C(=O)C=C2
92097	The molecule is a pentacyclic triterpenoid that is lanostane which has a double bond at the 8,9 position and a beta-hydroxy group at the 3-position. It is a pentacyclic triterpenoid and a secondary alcohol. It derives from a hydride of a lanostane.	C[C@@]12CC[C@@]3(C4=C(CC[C@]3([C@@H]1CC(CC2)(C)C)C)[C@]5(CC[C@@H](C([C@@H]5CC4)(C)C)O)C)C
460602	The molecule is a 1-O-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as hexadecanoyl. It is a lysophosphatidylcholine 16:0 and a 1-O-acyl-sn-glycero-3-phosphocholine. It derives from a hexadecanoic acid.	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O
117	The molecule is an imidazole-4-carboxylic acid compound having an amino substituent at the 5-position. It is an imidazole-4-carboxylic acid and a member of amines.	C1=NC(=C(N1)C(=O)O)N
10404741	The molecule is a xanthone derivative featuring a phenolic ring B and an additional phenolic hydroxyl group at C-4. It has a role as an antioxidant and a plant metabolite. It exhibits a pentacyclic structure with a methylbutenyl group and two hydroxyl groups. The molecule has biological activities, including antioxidant and cytotoxic properties. It is a member of xanthones and a member of phenols.	CC(C)(C=C)C1=CC(=C2C(=C1O)C(=O)C3=C(O2)C4=C(C=C3)C=C(O4)C(C)(C)O)O
11481776	The molecule is a labdane diterpenoid that has a role as a plant metabolite. It is characterized by the presence of a bicyclic ring system and an isopropylidene group at position 8 with an alpha-hydroxyperoxy group at position 14. The structure includes an olefinic bond between the carbons 11 and 12 and is substituted by an (S)-hydroxy group at position 7.	C[C@H]1CCC2=C(CC[C@H](C[C@@H]12)C(=C)C)COO
11170991	The molecule is a monoalkyl ketone in which a tertiary carbon atom in the pentane chain is connected to a carbonyl group and a hydroxy group. The structure features an (S)-configuration on the chiral carbon atom. It is a tertiary alcohol, a secondary alcohol, and a 2-oxo monocarboxylic acid.	CCC(=O)C(=O)[C@H](O)O
9109155	The molecule is an N-(1-benzylpyrrolidin-3-yl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine in which the chiral centre has R configuration. Both enantiomers act as fatty acid synthase inhibitors, although the (S)-enantiomer was found to be more than 4 times as active as the (R)-enantiomer. It has a role as a fatty acid synthesis inhibitor and an EC 2.3.1.85 (fatty acid synthase) inhibitor. It is an enantiomer of a (S)-Fasnall.	CC1=C(SC2=NC=NC(=C12)N[C@@H]3CCN(C3)CC4=CC=CC=C4)C
24900162	The molecule is a cyclic dipeptide that is brevianamide F (cyclo-L-Trp-L-Pro) substituted at positions 2 and 6 on the indole ring by vinyl and methoxy groups respectively. It is a dipeptide, a member of indoles, a pyrrolopyrazine, an aromatic ether and an indole alkaloid. It derives from a brevianamide F.	CC(=CCC1=C(C2=C(N1)C=CC=C2)C[C@H]3C(=O)N4CCC[C@H]4C(=O)N3)C-C/C=C/C5=CC(=CC=C5)O
86311107	The molecule is a tetrahydroxyflavanone with hydroxy groups at positions 2, 4', 5, and 7. It has a role as a plant metabolite and an antioxidant. It is a member of 2-hydroxyflavanones and is a (2R)-flavanone due to the (2R)-isomer.	C1[C@@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O
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.	CC1(C([C@H]1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)/C(=C(/C4=CC=C(C=C4)Cl)\Cl)F)C
439524	The molecule is the D-enantiomer of leucine. It has a role as a plant metabolite, an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite, a human metabolite, an algal metabolite and a mouse metabolite. It is a pyruvate family amino acid, a proteinogenic amino acid, a leucine and a D-alpha-amino acid. It is a conjugate base of a D-leucinium. It is a conjugate acid of a D-leucinate. It is an enantiomer of a L-leucine. It is a tautomer of a D-leucine zwitterion.	CC(C)C[C@H](C(=O)O)N
45480539	The molecule is a chiral polyether diamine featuring alternating elements of propylene and ethylene units, with primary amino groups on each end. Its chiral centers provide specific interactions in various molecular environments, making this compound important in enantioselective processes and protein crystallization. The unique structure also lends it roles as a ligand or scaffold in organic synthesis, resulting from its chiral centers and the flexibility of the polyether backbone.	CC(COC(C)COC(C)COC(C)COC(C)COC(C)COC(C)COC(C)COC(C)COC(C)COC(C)COCCOC)N
168356	The molecule is a delta-amino acid comprising pentanoic acid with an amino substituent at C-5; a methylene homologue of gamma-aminobutyric acid (GABA) that is a weak GABA agonist. It has a role as a human metabolite. It is a delta-amino acid and an omega-amino fatty acid. It derives from a valeric acid. It is a conjugate acid of a 5-aminopentanoate. It is a tautomer of a 5-aminopentanoic acid zwitterion.	C1CC(C(=O)O)C(=O)N1
119219	The molecule is an alpha-CH2-containing aldehyde and a member of phenylacetaldehydes. It has a role as a human metabolite and a mouse metabolite.	C1=CC(=C(C=C1)CC=O)O
10313378	The molecule is a five-membered cyclic sugar, containing a thioether group, known as a 5-thio-alpha-D-xylofuranose. It has a role as a metabolite and is a derivative of D-xylofuranose.	CSC[C@@H]1[C@H]([C@H]([C@H](O1)O)O)O
5215	The molecule is a pyrimidine having a 4-hydroxyaminobenzenesulfonamido group at the 2-position. It has a role as a drug metabolite. It is a sulfonamide and a member of pyrimidines. It derives from a sulfanilamide.	C1=CC(=CC=C1N)S(=O)(=O)NC2=NC(=NC(=N2)N)N
16091519	The molecule is a beta-D-glucoside with 2-(3,4-dihydroxyphenyl)ethoxy residue at the anomeric position and a [(3,4-dihydroxyphenyl)acetyl]oxy residue at position 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.	C1=CC(=C(C=C1CCO[C@H]2[C@H]([C@@H]([C@H](O[C@H]2OC(=O)CC3=CC(=C(C=C3)O)O)CO)O)O)O)O)O
9998041	The molecule is a divalent inorganic anion obtained by removal of both protons from manganic acid. It is a manganese oxoanion and a divalent inorganic anion. It is a conjugate base of a hydrogen manganate.	O[Mn](=O)(=O)[O-]
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.	COC1=C(C(=NC(=C1)/C=N/O)C2=CC=CC=N2)OC
102571769	The molecule is a hydroperoxy fatty acid anion that is a conjugate base of a 15-HPETE, obtained by deprotonation of the carboxy group. It is a major species at pH 7.3. It derives from an icosa-5,8,11,13-tetraenoic acid and has a role as a signaling molecule and a metabolite.	CCCCC[C@H](/C=C/C=C\C/C=C\C/C=C\CCCC(=O)[O-])OO
74563	The molecule is a 2-oxo monocarboxylic acid that derives from valeric acid and is characterized by an additional oxo group at the C-2 position. It has a role as a metabolite and is a conjugate acid of a 2-oxopentanoate.	CC(CC(=O)C(=O)O)
15047965	The molecule is a methyl-branched fatty acid that is hexacosanoic acid (cerotic acid) substituted by a methyl group at position 24. It is a branched-chain saturated fatty acid, a long-chain fatty acid and a methyl-branched fatty acid. It derives from a hexacosanoic acid.	CC(C)CCCCCCCCCCCCCCCCCCCCC(=O)O
122391323	The molecule is a glutathione conjugate with a chlorine atom substituted at the sulfur group. It is a zwitterion formed by the protonation of the primary amino group and deprotonation of the carboxy groups. It is an S-substituted glutathione and has a role as a xenobiotic metabolite.	C(Cl)SC[C@@H](C(=O)NCC(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+]
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.	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC=C
36573	The molecule is a 1,3-benzoxathiole carrying 2-chloroacetyl group at position 5 and sulfonic group at position 7. It is a 1,3-benzoxathiole, a monocarboxylic acid and an organochlorine compound. It is used as a reagent for the synthesis of various organic compounds.	CC1OC(=O)NS1(=O)=O
132472336	The molecule is a member of the class of resolvins that is (5Z,8E,10Z,13Z,15Z,19Z)-docosahexaenoic acid carrying two hydroxy substituents at positions 7 and 17 (the 7S,17R-stereoisomer). It has a role as an anti-inflammatory agent and a human xenobiotic metabolite. It is a resolvin, a secondary allylic alcohol, a diol and a hydroxy polyunsaturated fatty acid.	CC/C=C\C[C@@H](/C=C\C=C/C=C\C=C\[C@H](C/C=C\CCC(=O)[O-])O)O
151927	The molecule is a quaternary ammonium salt in which the nitrogen atom is connected to a trimethylaminyl group and a 2-phosphonoethyl group. It has a role as a cholinesterase inhibitor and a metabolite. It is a member of phosphonic acids and a quaternary ammonium cation. It derives from a choline and a phosphonic acid. It is a conjugate acid of a trimethyl(2-phosphonoethyl)azanium.	C[N+](C)(C)CCP(=O)(O)O
4643312	The molecule is a hydroxytricarboxylic acid anion that is the conjugate base of 2,3-dihydroxypropanoic acid. It is a conjugate base of a glycerate and a 2,3-dihydroxypropanoic acid. It has a role as a human metabolite and an Escherichia coli metabolite.	C(C(C(=O)[O-])O)O
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.	CCCCCCC/C=C\CCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C\CCCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
440961	The molecule is a UDP-N-acetyl-D-mannosaminouronic acid in which the N-acetyl-D-mannosaminouronic acid fragment has D-configuration. It derives from a N-acetyl-D-mannosaminouronic acid. It is a conjugate acid of an UDP-N-acetyl-D-mannosaminouronate(3-).	CC(=O)N[C@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)C(=O)O)O)O
452110	The molecule is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups specified at positions 1 and 2 are hexadecanoyl and octadecanoyl respectively. It derives from a hexadecanoic acid and an octadecanoic acid.	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC
58177710	The molecule is a 1-acyl-sn-glycero-3-phosphoethanolamine zwitterion obtained by transfer of a proton from the amino to the phosphate group of 1-palmitoyl-sn-glycero-3-phosphoethanolamine. It is a 1-acyl-sn-glycero-3-phosphoethanolamine zwitterion, a lysophosphatidylethanolamine zwitterion 16:0 and a hexadecanoate ester. It is a tautomer of a 1-palmitoyl-sn-glycero-3-phosphoethanolamine.	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])O
195103	The molecule is an amino disaccharide composed of N-acetylneuraminic acid and 2-(acetylamino)-2-deoxy-alpha-D-glucopyranose residues connected by an (alpha-2->6) glycosidic bond. It is a member of neuraminic acids, an amino disaccharide, a monocarboxylic acid, and a member of acetamides.	CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1OC[C@@H](C(=O)O)N)CO)O)O
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.	CC(C)(C)C1=CC(=CC(=C1OC)C2=CC3=C(C=C2)C=C(C=C3)[N-]S(=O)(=O)C)N4C=CC(=O)NC4=O.O.[Na+]
5311051	The molecule is a chlorinated steroid and a steroid ester that exhibits potent anti-inflammatory, anti-pruritic and vasoconstrictive properties. It is a 20-oxo steroid, a glucocorticoid, an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid, a 3-oxo-Delta(1),Delta(4)-steroid, and a fluorinated steroid. It is used in the treatment of various skin disorders such as eczema, dermatitis, allergies, and rash. It derives from a hydride of a pregnane.	C[C@@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)F)C)Cl
53359463	The molecule is a sesamin that is (+)-syropticpin D glucoside in which the hydroxy group at position 5 is substituted by a beta-D-glucopyranoside group. It has a role as a plant metabolite. It is a beta-D-glucoside, a furofuran and a member of guaiacols. It derives from a (+)-syropticpin D glucoside.	COC1=C(C=CC(=C1)[C@@H]2[C@@H]3CO[C@H]([C@H]3[C@@H](O2)O)C4=CC(=C(C=C4)O)OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
2266	The molecule is an alpha,omega-dicarboxylic acid that is nonane in which both terminal methyl groups have been replaced by carboxy groups. It is an alpha,omega-dicarboxylic acid and a nonane. It is a conjugate acid of a nonanedioate and a nonanedioic acid anion.	CCCCCCC(=O)O
53481753	The molecule is a phosphatidylcholine O-42:3 in which the alkyl and acyl groups specified at positions 1 and 2 are eicosyl and (9Z,12Z,15Z)-octadecatrienoyl, respectively. It is a phosphatidylcholine O-42:3 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from an all-cis-9,12,15-octadecatrienoyl moiety.	CCCCCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC/C=C\C/C=C\C/C=C\CCCCCCCCCC
24820759	The molecule is an organophosphate oxoanion arising from deprotonation of the triphosphate OH groups of TNP-ATP. It derives from an ATP(4-). It is a conjugate base of a TNP-ATP.	C1=C(C2=C(C(=CC1=[N+]([O-])[O-])[N+](=O)[O-])O[C@@H]3[C@H](O[C@H]([C@@H]3O2)N4C=NC5=C(N=CN=C54)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[N+](=O)[O-]
65070	The molecule is a 2'-deoxyribonucleoside 5'-triphosphate with uracil as the nucleobase. It has a role in DNA synthesis, serving as a substrate for DNA polymerases. It is a pyrimidine 2'-deoxyribonucleoside 5'-triphosphate and a deoxyuridine phosphate. It is a conjugate acid of a dUTP(3-).	C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
9547164	The molecule is a 1,2-diacyl-sn-glycerol 3-phosphate in which the 1- and 2-acyl groups are myristoyl and oleoyl respectively. It is a conjugate acid of a 1-myristoyl-2-oleoyl-sn-glycero-3-phosphate(2-).	CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(O)O
91474	The molecule is a cholestanoid consisting of a cholesterol core bearing a ketone group at the 3-position and a double bond at positions 4 and 5. It has a role as an endogenous estrogen and a mouse metabolite. It is a 3-oxo steroid, a cholestanoid and a 3-oxo-Delta(4) steroid. It derives from a cholesterol.	C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C=C4[C@@]3(CC[C@@H](C4)O)C)C
18954	The molecule is the ammonium salt of citrate(3-) formed by the combination of three ammonium cations and one citrate(3-) anion. It has a role as a buffering agent and a chelator. It is a conjugate acid of a citrate(4-).	C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[NH4+].[NH4+].[NH4+]
71339995	The molecule is an omega-hydroxy-long-chain fatty acid that is heptadecanoic acid in which one of the hydrogens of the terminal methyl group has been replaced by a hydroxy group. It is a straight-chain saturated fatty acid and an omega-hydroxy-long-chain fatty acid. It derives from a heptadecanoic acid. It is a conjugate acid of a 17-hydroxyheptadecanoate.	C(CCCCCCCCCCCCCCCO)CCCCCCCCCCCCCCCC(=O)O
78093979	The molecule is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (11R)-11-hydroxyundecanoic 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 an (11R)-11-hydroxyundecanoic acid. It is a conjugate acid of an ascr#20(1-).	C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCC(=O)O)O)O
11435803	The molecule is a branched-chain unsaturated monocarboxylic acid containing a 2-tetradecenoic acid skeleton with a methyl group at position 13. It is an alpha,beta-unsaturated monocarboxylic acid, a medium-chain fatty acid, and a monounsaturated fatty acid.	CC(C)CCCCCCCC/C=C\C(=O)O
122164864	The molecule is a 2-(omega-methylthio)alkylmaleic acid in which the 2-alkyl group is specified as 2-(methylthio)ethyl. It is a conjugate acid of a 2-(2-methylthio)ethylmaleate(2-).	CSCC/C(=C/C(=O)O)/C(=O)O
91856437	The molecule is a disaccharide that is D-glucopyranose in which the hydroxy group at position 2 has been converted into the corresponding alpha-D-galactopyranoside. It is an alpha-D-galactoside and a glycosylglucose. It derives from a D-glucopyranose.	C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2CO)O)O)O)O)O)O)O
32014	The molecule is a nucleoside 3',5'-cyclic phosphorothioate having 8-bromoadenine as the nucleobase (the Sp-stereoisomer). It has a role as a protein kinase agonist. It is a nucleoside 3',5'-cyclic phosphorothioate, a member of purines and an organobromine compound. It derives from a 3',5'-cyclic AMP.	C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)NBr)O)OP(=O)(O1)O
21114947	The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of keto-D-tagatose 6-phosphate; major species at pH 7.3. It is a conjugate base of a keto-D-tagatose 6-phosphate. It is an enantiomer of a keto-L-tagatose 6-phosphate(2-).	C([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)OP(=O)([O-])[O-]
9338	The molecule is a monohydroxybenzoic acid that is benzoic acid with a hydroxy group at the ortho position. It is obtained from the bark of the white willow and wintergreen leaves. It has a role as an antiinfective agent, an antifungal agent, a keratolytic drug, an EC 1.11.1.11 (L-ascorbate peroxidase) inhibitor, a plant metabolite, an algal metabolite and a plant hormone. It is a conjugate acid of a salicylate.	C1=CC(=C(C(=C1O)C(=O)O)O)O
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.	C(=C\C(=O)[O-])\C=C/C(=O)O
10198228	The molecule is a boronic acid derivative of piperazine, with the boronic acid group attached to both nitrogenatoms of the piperazine ring. It is a member of the class of boronic acids and a member of piperazines. It has potential applications in the field of coordination chemistry and as a precursor to other compounds containing boron.	C1C[C@H](N(C1)C(=O)[C@H]2CC[NH+]2C)C(=O)O
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.	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O[C@@H]4[C@H]([C@@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H]([C@H](CO[C@H]5OC(=O)[C@@]67CC[C@@]8(C(=CC[C@H]9[C@]8(C[C@H]([C@@H]1[C@@]9(C[C@@H]([C@@H]([C@@]1(C)CO)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]1[C@@H]([C@H]([C@H](O1)CO)O)O)O)C)O)C)[C@@H]6CC(CC7)(C)C)C)O)O)C)O)CO)O)O)O
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.	CCCCC/C=C\C/C=C\CCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC(=O)CCCCC/C=C\C/C=C\CCCCC
56951724	The molecule is an organophosphate oxoanion that is 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.	CC(=CCC/C(=C/CC/C(=C/CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\COP(=O)([O-])OP(=O)([O-])O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)[O-])O)O)O)O)O)O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C
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, prop-2-ynylphenyl, and 2-(p-carboxyphenyl)vinyl groups, respectively (the E isomer). It is a derivative of dihydronaphthalene and benzoic acid. It is a member of dihydronaphthalenes, a member of benzoic acids and a member of phenylpropanoids.	CC1(CC=C(C2=C1C=CC(=C2)/C=C/C3=CC=C(C=C3)C(=O)O)C#CC4=CC=CC=C4)C
10343437	The molecule is a scalarane sesterterpenoid lactone, a metabolite of marine sponges of the family Thorectidae (order dictyoceratida). It has a role as a metabolite.	CC(=O)O[C@H]1C[C@H]2[C@]3(CCCCC([C@@H]3CC[C@@]2([C@H]4[C@]1([C@H]5[C@@H](OC(=O)C5=CC4)O)C)C)(C)C)C
91972197	The molecule is a lipid A oxoanion obtained via deprotonation of the carboxy and phosphate OH groups of galactosyl-(glucosyl)3-(heptosyl)3-(KDO)2-lipid A-bisphosphate. It is a conjugate base of a galactosyl-(glucosyl)3-(heptosyl)3-(KDO)2-lipid A-bisphosphate.	CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)([O-])[O-])CO)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)OP(=O)([O-])OP(=O)([O-])[O-])NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC
70679030	The molecule is a trisaccharide derivative that consists of D-glucose having an alpha-L-fucosyl residue attached at position 3 and a 6-sulfated beta-D-galactosyl residue attached at position 4. It has a role as an epitope. It is an oligosaccharide sulfate and a trisaccharide derivative.	C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]2O)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)OS(=O)(=O)O)O)O)O)O)OS(=O)(=O)O
5462148	The molecule is an organosulfur compound that features a 1,2-dihydroxy-5-(methylthio)pent-1-en-3-one core with a phosphate group esterified to the 2-hydroxy group. It is a conjugate base of a 1,2-dihydroxy-5-(methylthio)pent-1-en-3-one and a phosphate ester.	CSCCC(=O)C(=O)COP(=O)(O)O
10648	The molecule is a hydrochloride salt resulting from the reaction of equimolar amounts of 2-(1,1-dimethyl-2,3-dihydro-1H-inden-4-yl)-4,5-dihydro-1H-imidazole and hydrochloric acid. It is used as a sympathomimetic decongestant and can be found in various over-the-counter nasal sprays. It has a role as an alpha-adrenergic agonist, a nasal decongestant, a sympathomimetic agent, and a vasoconstrictor agent. It is a tertiary amine, an organic chloride salt, and an aromatic heteropentacyclic compound. It contains a 2-(1,1-dimethyl-2,3-dihydro-1H-inden-4-yl)-4,5-dihydro-1H-imidazole(1+).	C1CC(C2=CC=CC=C2C1)C3=NCCN3.Cl
101597	The molecule is a hydrochloride salt form of a tertiary alcohol featuring a piperidine ring, a cyclopentane group, and a phenyl group. It has roles as an antiparkinson drug, an antidyskinesia agent, and a muscarinic antagonist. It is a member of piperidines and a tertiary alcohol with a chloride counterion.	C[N+](CC(N=C1)=NC=C1C)(CC2=CC=CC=C2)CC3=CC=CC=C3.[Cl-]
129626727	The molecule is a hydroxy fatty-acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxyoctanoic acid. It is a hydroxy fatty acyl-CoA and a medium-chain fatty acyl-CoA. It derives from a 2-hydroxyoctanoic acid. It is a conjugate acid of a 2-hydroxyoctanoyl-CoA(4-).	CCCCCCC(C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O
3168	The molecule is a member of the class of benzimidazoles that is 1,3-dihydro-2H-benzimidazol-2-one in which the hydrogen at position 3 is substituted by a 2-fluorophenyl group and one of the nitrogens is substituted by a piperidin-1-yl-propyl group. It has a role as a histamine H1-receptor antagonist and is commonly used as an antihistamine and antiemetic. The presence of the fluorophenyl group imparts selectivity to the molecule. It is a member of benzimidazoles, an organofluorine compound, and a heteroarylpiperidine.	C1CN(CCC1N2C3=C(C=C(C=C3)Cl)NC2=O)CCCN4C5=CC=CC=C5NC4=O
24865464	The molecule is a glycosylglycerol derivative in which the glycosyl moiety of glycosyl-sn-glycerol is beta-D-glucosyl-(1->6)-beta-D-glucosyl-(1->6)-beta-D-glucosyl attached at O-3, with O-1 and O-2 both carrying palmitoyl substituents. It is a synthetic glycolipid that may have potential applications in pharmaceuticals.	CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O)OC(=O)CCCCCCCCCCCCCCC
160883	The molecule is an organic compound related to butylscopolamine. It is an antispasmodic drug which can relieve painful stomach cramps (including those linked with irritable bowel syndrome), bladder and menstrual cramps. It has a role as a muscarinic antagonist and an antispasmodic drug. It is a quaternary ammonium compound. It contains a butylscopolamine-like structure.	CCCC1CC[N+]2([C@@H]1C[C@@H]3[C@H](CO2)OC3)OC(=O)[C@H](CO)C4=CC=CC=C4
73981	The molecule is a magnesium salt containing magnesium in the +2 oxidation state and hydroxide anions in a 1:2 ratio. It has a role as an antacid, a food firming agent, and a pH regulator. It is a magnesium salt and an inorganic hydroxide compound.	[Mg+2].[OH-].[OH-]
90659193	The molecule is an N,N-dihydroxy-L-polyhomomethioninate that is the conjugate base of N,N-dihydroxy-L-tetrahomomethionine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a N,N-dihydroxy-L-polyhomomethioninate and a N,N-dihydroxytetrahomomethioninate. It is a conjugate base of a N,N-dihydroxy-L-tetrahomomethionine.	CSCCCCCC[C@@H](C(=O)[O-])N(O)O
46173730	The molecule is a polyprenyl glycosyl phosphate 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-).	CC(=CCC/C(=C/CC/C(=C/CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\COP(=O)(O)OP(=O)(O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C
51402819	The molecule is a quercetin O-glycoside that is quercetin attached to a beta-D-glucopyranosyl moiety at position 3 via a glycosidic linkage. It is a plant metabolite with potential antioxidant, anti-inflammatory, and anticancer properties. It is a monosaccharide derivative, a tetrahydroxyflavone, a beta-D-glucoside, and a quercetin O-glycoside. It derives from a beta-D-glucose.	C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O
76965883	The molecule is a racemate comprising equimolar amounts of (R)- and (S)-tosufloxacin tosylate with an additional S configuration at the pyrrolidine position. It has a role as an antimicrobial agent, an antiinfective agent, a DNA synthesis inhibitor, a hepatotoxic agent and a topoisomerase IV inhibitor. It contains a (S)-tosufloxacin tosylate and a tosufloxacin(1+).	CC1=CC=C(C=C1)S(=O)(=O)O.C1CN(C[C@@H]1N)C2=C(C=C3C(=O)C(=CN(C3=N2)C4=C(C=C(C=C4)F)F)C(=O)O)F
21594148	The molecule is a pentacyclic triterpenoid that is ursolic acid substituted by a hydroxy group at position 23. It has been isolated from various plants and exhibits anti-inflammatory, anticancer, and antiviral activities. It has a role as a plant metabolite and an antioxidant. It is a pentacyclic triterpenoid and a hydroxy monocarboxylic acid. It derives from an ursolic acid.	C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)CO)O[C@@H]6CC[C@]7(C)C
5281645	The molecule is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3, 6 and 7 and a 1,5-anhydro-D-glucitol moiety at position 1. It has a role as an anti-HSV-1 agent and a plant metabolite. It is a member of xanthones, a C-glycosyl compound and a polyphenol.	C1=C(C2=C(C(=C1O)O)C(=O)C3=C(C2=O)C=C(C=C3)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
16617	The molecule is a caproate ester obtained by the formal condensation of caproic acid with isoamyl alcohol. It has a role as an odorant and a metabolite. It derives from an isoamyl alcohol and a hexanoic acid.	CCCCCC(=O)OCCC(C)C
49852308	The molecule is a 2'-deoxyribonucleoside 5'-triphosphate(4-) resulting from deprotonation of the triphosphate OH groups of 2'-deoxyuridine-5'-triphosphate (dUTP). It is a conjugate base of a dUTP(3-).	C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O
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 arachidonic acid and two oleic acids. It is a conjugate acid of a N-arachidonoyl-1,2-dioleoyl-sn-glycero-3-phosphoethanolamine(1-).	CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC
1730593	The molecule is an oxadiazole derivative that possesses both sulfonyl and methoxyphenyl moieties. It is a tertiary amine, an aromatic amide, and a sulfonyl compound. It has potential pharmacological activites, including as an antiprotozoal and an anti-inflammatory agent.	COC1=CC=C(C=C1)/C=C/2\C(=O)N(C(S2(=O)=O)CN(C)C)C
91856787	The molecule is a galactotriose consisting of two alpha-D-galactopyranose residues and a beta-D-galactopyraonse residue joined in sequence by (1->6) glycosidic bonds. It derives from an alpha-D-Galp-(1->6)-beta-D-Galp.	C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O)OC[C@H]2[C@@H]([C@@H]([C@H]([C@H](O2)OC[C@@H]3[C@@H]([C@@H]([C@H]([C@H](O3)O)O)O)O)O)O)O)O)O)O)O)O
62999	The molecule is the monohydrate form of ciprofloxacin monohydrochloride. 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).	C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCNCC4)F)C(=O)O.Cl
93486	The molecule is a thiocarbamate ester that contains a sulfamide and a 4-tert-butylphenyl group. It has a role as an environmental contaminant, a xenobiotic, and a herbicide. It is a thiocarbamate ester, a sulfonamide, and an aromatic ether.	CC1=CC(=C(N=C1)NC(=S)OP2=CC=C(C=C2)C(C)(C)C)OC
53262337	The molecule is a chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing cyclopropyl and methoxy functions attached at position 3.	CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCCCC[C@@H]1C[C@@H]1CCCCCCCCCCCCCCCC[C@@H]([C@@H](C)CCCCCCCCCCCCCCCCCC)OC)O)C(=O)O
70697754	The molecule is a pentacyclic triterpenoid that is urs-12-ene substituted by hydroxy groups at positions 2, 3, and 23, and a carboxy group at position 28 (the 2alpha,3alpha stereoisomer). It has been isolated from the plants Eriobotrya japonica and Gambeya lacourtiana and exhibits anti-inflammatory, anti-tumor, and hepatoprotective activities. It has a role as a plant metabolite and a therapeutic agent. It is a pentacyclic triterpenoid and a dihydroxy monocarboxylic acid. It derives from a hydride of an ursane.	C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)C)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O
11953795	The molecule is a dithiol and monocarboxylic acid amide containing an amide group, a thiol group, and a carboxylic acid group. It has a role as a human metabolite, a cofactor, a Saccharomyces cerevisiae metabolite and a mouse metabolite.	C(C(=O)SCCSCC(=O)N)O
146672896	The molecule is a glycopeptide featuring a N-acetyl-beta-D-galactosaminyl-(1->4)-N-acetylmuramyl moiety connected to the amino group of L-Alanyl-D-Glutamic acid via an amide linkage. It has roles in bacterial cell wall biosynthesis and immune system stimulation.	COC1=CC(=CC(=C1O)OCCCC[C@@H]([C@H](CO)O[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)OS(=O)(=O)O)C(=O)OC
56926207	The molecule is a flavonol glucosiduronic acid that is kaempferol having a single beta-D-glucuronic acid residue attached at position 3. It is a beta-D-glucosiduronic acid, a flavonol, and a hydroxy steroid. It derives from kaempferol and has a role as a human metabolite. It is a conjugate acid of a kaempferol 3,7-bis-O-(beta-D-glucuronide)(1-).	CC1=C(C[C@@H](OC1=O)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H](C5=C4C(=O)C[C@@H](C5)O)O)C)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
65977	The molecule is a monocarboxylic acid anion that is the conjugate base of bisorcic, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a bisorcic.	CC(=O)N[C@@H](CCCNC(=O)C)C(=O)O
552086	The molecule is a brominated alkyl chloride that contains a dioxolane ring. It has a tert-butyl group at position 2 of the 1,3-dioxolane, as well as a trihaloester moiety with two chlorines and one bromine. It is a dioxolane derivative and a haloalkane.	CC(C(C(Cl)Cl)( Cl)CBr)C1OCCO1
132472338	The molecule is an anionic hydroxydocosapentaenoic acid that consists of (8E,10Z,13Z,16Z,19Z)-docosapentaenoic acid carrying a hydroxy substituent at position 7 and a deprotonated carboxy group. An intermediate of specialised proresolving mediators. It has a role as a human xenobiotic metabolite. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It is a conjugate base of an (8E,10Z,13Z,16Z,19Z)-7-hydroxydocosapentaenoate.	CC/C=C\C/C=C\C/C=C\C/C=C\C=C\C(CCCCCC(=O)[O-])O
53262360	The molecule is a carbohydrate acid derived from 2-O-(alpha-D-glucopyranosyl)-3-O-phospho-D-glyceric acid by removal of a proton from the phosphate group. It is an organophosphate oxoanion, a carbohydrate acid derivative, and a monocarboxylic acid anion. It is a conjugate base of a 2-O-(alpha-D-glucopyranosyl)-3-O-phospho-D-glyceric acid.	C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H](CO)C(=O)O)O)O)O)OP(=O)(O)O
54684684	The molecule is a quinolinemonocarboxylate that is quinoline-2-carboxylate substituted by a hydroxy group at position 4 and an oxo group at position 8. It has a role as a conjugate base of xanthurenic acid. It is a dihydroxyquinoline, a quinolinemonocarboxylic acid, and a member of anions.	C1=CC=C2C(=C1)C(=O)C=C(N2C(=O)[O-])O
5281603	The molecule is a flavonoid that is 3',4',5,6-tetrahydroxy-3,7-dimethoxyflavone in which the hydrogen of the 5-hydroxy group has been replaced by a methyl group. It has a role as a metabolite and an anticancer agent. It is a tetrahydroxyflavone, a dimethoxyflavone, and a member of methoxycoumarins. It derives from a quercetin.	COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)O)OC)O)O)O
135515530	The molecule is a diaryl-substituted urea featuring a cyclobutyl and trifluoromethylphenyl moiety. It also contains a secondary amine connected to an ether linker. Diarylureas have a broad range of applications, including as kinase inhibitors and pesticides.	COC(C1CC1)=N\C(NCC2=CC=CC=C2)=C\C3=CC(=C(C(=C3)F)C(F)(F)F)F
22298950	The molecule is a 2-hydroxy fatty acid anion that is the conjugate base of (2S)-2-hydroxymyristic acid, obtained by deprotonation of the carboxy group. It is a long-chain fatty acid anion and a (2S)-2-hydroxy fatty acid anion. It is an enantiomer of (2R)-2-hydroxymyristic acid.	CCCCCCCCCCCC[C@@H](C(=O)[O-])O
91849816	The molecule is a branched amino oligosaccharide that is a pentadecasaccharide derivative composed of a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues linked (1->4), to which are attached two N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-[N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-alpha-D-mannosyl heptasaccharide units [linked (1->6) and (1->3)], and an N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl linear tetrasaccharide unit [linked (1->3)] with a sulfate ester modification at the reducing end. It has a role as an epitope and is an amino oligosaccharide and a glucosamine oligosaccharide.	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CS(O)(=O)=O)O)O[C@H]4[C@H](OC([C@@H]([C@H]4O)NC(=O)C)O)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)C (=O)O)O)O)O[C@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@H]([C@H]([C@@H]([C@H](O7)C (=O)O)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H]1O)CO)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)NC(=O)C)O
7654	The molecule is an ester derived from the formal condensation of the carboxy group of benzoic acid with ethanol. It has a role as a metabolite, an anti-aggregating agent, a NMDA receptor antagonist, and a GABA receptor agonist. It is an ester and a member of benzenes. It derives from a benzoic acid and an ethanol.	CC(=O)OCCC1=CC=CC=C1
70697777	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 deoxy hexoside, a methyl ketone, a steroid ester, a steroid saponin and a tertiary alpha-hydroxy ketone. It derives from a hydride of a pregnane.	COC(=O)C=CC1=C2C([C@@H]3([C@]4(C(=C5CCC1(O3)[C@@H]5C[C@](C2C4(CO)O)(CO)O)O)C)C)O
6441048	The molecule is a neolignan known as magnolin, which is isolated from the Magnolia plant species. It has a role as an anti-inflammatory agent, an antioxidant, and a plant metabolite. It is a member of 1-benzofurans, a member of anisoles, and a dialkylaryl ether. It derives from a coniferyl alcohol and a ferulic acid.	C/C=C/C1=C(C2=C(O1)C=C(C(=C2)OC)C=O)[C@H]3C=C(C(=C3OC)OC)C
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.	CCCCN1CCCC[C@@H]1C(=O)NC2=C(C=CC=C2C)C.O.Cl
54751688	The molecule is an organophosphate oxoanion that is the conjugate base of carbamoyl adenylate, obtained by deprotonation of the phosphate group. It is a conjugate base of a carbamoyl adenylate.	C(=O)N(OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O)O
2825766	The molecule is a monocarboxylic acid amide in which the amino component is N-(2-phenylethyl)glycine and the carboxy component is the thiazolidine-4-carboxylic acid portion of benzylpenicillin. It derives from a benzylpenicillin. It is a thiazolidinemonocarboxylic acid and a monocarboxylic acid amide.	CC1([C@@H](N[C@H](S1)C(=O)O)NC(=O)CC2=CC=CC=C2)C(=O)O
299577	The molecule is a trithiolane that features a 1,2,4-trithiolane core in which the carbons at positions 1, 2, and 4 are each substituted by a nitrogen-containing moiety. It is a heterocyclic compound, a trithiolane, and a cyclic sulfonamide. It has potential applications in medicinal chemistry and pharmaceutical research.	C1NC2NC3(CS(=O)(=O)C1N2)CN3
54758613	The molecule is the organosulfate oxoanion formed by proton loss from the sulfate group of N-acetyl-6-O-sulfo-D-galactosamine. It is a conjugate base of a N-acetyl-6-O-sulfo-D-galactosamine.	CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)COS(=O)(=O)[O-])O)O
101062652	The molecule is an abietane diterpenoid with formula C20H26O4, originally isolated from Tripterygium wilfordii. It has a role as a plant metabolite. It is a cyclic terpene ketone, a member of p-quinones, an abietane diterpenoid, a carbotricyclic compound, a tricyclic diterpenoid and a primary alcohol.	CC(C)C1=CC(=O)C2=C(C1=O)CC[C@@H]3[C@@]2(CCC(=O)[C@]3(C)CO)C
3536595	The molecule is an oxymetazoline cation derivative, a member of the class of phenols. It has an imidazoline ring with a positively charged nitrogen atom at position 4,5-dihydro-1H-imidazol-2-ylmethyl, and it is substituted at positions 3 and 6 by tert-butyl groups. This molecule is an alpha-adrenergic agonist, a sympathomimetic agent, a nasal decongestant and a vasoconstrictor agent. It is a conjugate acid of an oxymetazoline.	CC(CC1=CC=CC=C1)[NH2+]C2=C(C=CC(=C2)O)N
440310	The molecule is a diiodophenyl-lactic acid derivative, characterized by a 4-hydroxy-3,5-diiodophenyl group attached to a lactic acid moiety. It is a conjugate acid of a 3-(4-hydroxy-3,5-diiodophenyl)lactate and is involved in thyroid hormone synthesis pathways.	C1=C(C=C(C(=C1I)CC(C(=O)O)O)O)I
53239747	The molecule is a fifteen-membered glycopeptide comprising glycyl, 3-(1,3-thiazol-4-yl)alanyl, alanyl, glycyl, 3-methylphenylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence.	CC1=CC(=CC=C1)C[C@@H](C(=O)N[C@@H](CC[C@H](CN)O[C@H]2[C@@H]([C@H]([C@H]([C@@H](O2)CO)O)O)O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)NCC(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)O)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC4=CSC=N4)NC(=O)CN
86289328	The molecule is a triacyl-sn-glycerol in which the 1-acyl group is specified as tetradecanoyl, while the 2- and 3-acyl groups are oleoyl. It has a role as a plant metabolite and arises from a myristic acid and an oleic acid. It is a triacyl-sn-glycerol and a triacylglycerol 50:2.	CCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC
20434161	The molecule is an aryl sulfate oxoanion that is a conjugate base of 2-aminophenyl sulfate, obtained by deprotonation of the sulfate group. It derives from a 2-aminophenol and shows major species at pH 7.3. It is a conjugate base of a 2-aminophenyl sulfate.	NC1=CC=CC=C1OS(=O)(=O)[O-]
3086674	The molecule is a radiolabeled phenyltropane derivative with iodine-123, used as a radiotracer in single-photon emission computed tomography (SPECT) for the visualization of dopamine transporters. It has a role as an imaging drug for SPECT. It is a tropane alkaloid and an iodoarene. It is a conjugate base of a phenyltropanium iodide.	C[C@]1([C@@H](C[C@H]2N1CCC2)C(=O)OC)C3=CC=C(C=C3)I[123]
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-hydroxy-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.	CC(=O)NCCC1=CNC2=C1C=C(C=C2)O
10914066	The molecule is a monohydroxybenzoic acid glycoside that is 2,6-dihydroxybenzoic acid in which the hydrogen at position 4 is replaced by a beta-D-glucopyranosyloxy group. It has a role as a plant metabolite. It is a monohydroxybenzoic acid and a beta-D-glucoside. It derives from a 2,6-dihydroxybenzoic acid.	C1=CC(=C(C=C1C(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O
10436112	The molecule is a class I yanuthone that is 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 deacetylyanuthone A and a 3-hydroxy-3-methylglutaric acid.	C/C(=C\CC/C(=C/C[C@]12[C@H](O1)[C@@H](C(=CC2=O)COC(=O)CC(C)(CC(=O)O)O)O)/C)/CCCC(C)(C)O
21606527	The molecule is a glycosyloxyflavone that is kaempferol attached to a beta-D-galactopyranosyl 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-galactoside, a dihydroxyflavone and a glycosyloxyflavone. It derives from a kaempferol.	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C(OC4=CC(=CC(=C4C3=O)O)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O)C6=CC=C(C=C6)O)CO)O)O)O)O)O
91851901	The molecule is a linear amino trisaccharide comprised of a (1->3)-linked sequence of N-acetyl-beta-D-glucosamine, beta-D-galactose and N-acetyl-beta-D-galactosamine residues. It has a role as an epitope. It is an amino trisaccharide, a glucosamine oligosaccharide and a galactosamine oligosaccharide.	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(=O)C)O)O
2723698	The molecule is a monocyclic compound that is thiophene bearing an amino group at position 3 and a double bond between positions 4 and 5. It is an organosulfur heterocyclic compound, a thiophene, an aromatic amine and a member of pyrroles. It has a role as a genotoxin and a mutagen.	C1=CC=NS=C1
173576	The molecule is a member of piperidines that is piperidine substituted by a cyclohexyl and a phenyl group at position 1 and by a carboxy group at position 6. It has a role as a mu-opioid agonist and an NMDA receptor antagonist. It is a member of piperidines, a member of benzenes, and a member of carboxylic acids and derivatives.	C1CCC(C1)NC(CCCCC(=O)O)C
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.	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@H]2O)CCC4=CC(=O)CC[C@@]34C
7408258	The molecule is a dipeptide formed from L-proline and L-serine residues. It has a role as a metabolite. It derives from a L-proline and a L-serine.	C1C[C@H](NC1)C(=O)N[C@@H](CO)C(=O)O
62640	The molecule is a hydrate that is the heptahydrate form of zinc(II) sulfate. It has a role as an astringent, an anti-anaemic agent, and a nutraceutical. It is a hydrate, a zinc molecular entity, and a metal sulfate. It contains a zinc(2+) sulfate.	O.O.O.O.O.O.O.[O-]S(=O)(=O)[O-].[Zn+2]
23724874	The molecule is a hydrate that is the tetrahydrate form of disodium clodronic acid. It inhibits bone resorption and soft tissue calcification and is used as an adjunct in the treatment of severe hypercalcaemia associated with malignancy, and in the management of osteolytic lesions and bone pain associated with skeletal metastases. It has a role as a bone density conservation agent. It contains a sodium clondronate(2-).	C(P(=O)(O)[O-])(P(=O)(O)[O-])(Cl)Cl.[Na+].[Na+].O.O.O.O
92865	The molecule is a dipeptide consisting of an L-gamma-glutamyl residue linked to L-glutamic acid via a peptide bond. It is a conjugate acid of an L-gamma-glutamyl-L-glutamate(1-). It has a role as a human metabolite and a mouse metabolite.	C(CC(=O)O)C(=O)NCCC(=O)N[C@@H](CCC(=O)O)C(=O)O
71728338	The molecule is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) in which both acyl groups are specified as oleoyl. It is a conjugate base of a 1,2-dioleoyl-sn-glycero-3-phospho-(1'-sn-glycerol). It derives from an oleic acid.	CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@H](CO)O)OC(=O)CCCCCCC/C=C\CCCCCCCC
441203	The molecule is a platinum coordination entity containing two chlorine atoms and two ammonia ligands coordinated to a platinum(II) center. It has a role as a metal-based antineoplastic agent and a catalyst.	Cl[Pt-]1(N)NCC1.Cl[Pt-]1(N)NCC1
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.	C[C@@H](CCC=C(C)C)CC(=O)O
5460107	The molecule is a prostaglandin E that consists of prostaglandin E1 bearing an additional methyl substituent at position 2. It has a role as a mouse and human xenobiotic metabolite. It is a prostaglandins E, a secondary allylic alcohol, a hydroxy monocarboxylic acid, and a 1,3-dioxolan-2-ylmethanol. It derives from a prostaglandin E1. It is a conjugate acid of a prostaglandin E(1-) and a 2-methylprostaglandin E1(1-).	CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@H]2[C@@H]1C/C(=C/CCCC(=O)O)/O2)O)O
6857381	The molecule is a ketoaldonate that is D-xylonate obtained by deprotonation of the carboxy group, representing the major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a D-xylulosonic acid.	C([C@@H]([C@@H]([C@H]([C@H](C(=O)[O-])O)O)O)O)O=C
11947720	The molecule is an organosulfonate oxoanion derived from chromoxane cyanin by deprotonation of the 7-hydroxy, the 6'-hydroxy and the sulfo groups. It is a hydroxybenzoate, a secondary alcohol, and a member of xanthenes. It is a conjugate base of chromoxane cyanin R free acid.	CC1=CC(=CC(=C1[O-])C(=O)[O-])/C(=C/2\C=C(C(=O)C(=C2)C(=O)O)C)/C3=CC=CC=C3S(=O)(=O)[O-]
90728	The molecule is an acetate ester obtained by the formal condensation of acetic acid with 2-hydroxypropanal. It has a role as a metabolite and a ketone. It derives from a 2-hydroxypropanal.	CC(=O)C(C)OC(=O)C
6917698	The molecule is a chiral benzamide consisting of a substituted 2-methoxy-5-chloroaniline with a 1-(3-fluorophenyl)propan-2-ol side chain at the 4-amino group and a (S)-1-azabicyclo[2.2.2]oct-3-ylmethyl group attached to the (R)-propanol hydroxy group. It has a role as a selective dopamine D2 receptor antagonist and an antiemetic.	CC1=CC(=C(C=C1OC)N)Cl.CC[C@H](COc1ccc(cc1)F)N(C2)=C/C3=C\C=C\C=C3C(=O)N2
129626746	The molecule is a thromboxane anion that is the conjugate base of carbocyclic thromboxane A2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an organic molecular entity, a monocarboxylic acid anion, a thromboxane anion, and a hydroxy fatty acid anion. It is a conjugate base of a carbocyclic thromboxane A2.	CC(CCC[C@@H](/C=C/[C@@H]1[C@H](C2CC(C2)O1)C/C=C\CCCC(=O)[O-])O)O
53481665	The molecule is an N-acylglycine in which the acyl group is specified as tetracosanoyl. It has a role as a human blood serum metabolite and a human urinary metabolite. It is a N-acylglycine and a fatty amide. It derives from a tetracosanoic acid. It is a conjugate acid of a N-tetracosanoylglycinate.	CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCC(=O)O
10065952	The molecule is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3, and 6, a methoxy group at position 8, and a 3,3-dimethylbut-1-en-2-yl group at position 2. Isolated from the root barks of Garcinia forbesii and Garcinia parvifolia, it exhibits cytotoxic, antioxidant, and antiangiogenic activities. It has a role as a metabolite, an antineoplastic agent, and an antioxidant. It is a member of xanthones and a polyphenol.	C=C(C)C(=C)C1=C(C=CC2=C1OC3=C(C2=O)C(=C(C=C3)O)O)OC
5459389	The molecule is a galactosylceramide sulfate in which the sulfo group is located at position 3 and the ceramide N-acyl group is specified as (R)-2-hydroxylignoceroyl. It is a N-acyl-beta-D-galactosylsphingosine and a galactosylceramide sulfate. It is a conjugate acid of a 1-(3-O-sulfo-beta-D-galactosyl)-N-[(2R)-2-hydroxylignoceroyl]sphingosine(1-).	CCCCCCCCCCCCCCCCCCCCCC[C@H](C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)OS(=O)(=O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O)O
91851869	The molecule is 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.	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O)O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C
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-).	C[C@H](CCC(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3[C@@H](C[C@H]5[C@@]4(CC[C@H](C5)O)C)O)C
9870745	The molecule is an organophosphate oxoanion resulting from the removal of three protons from the phosphate groups of adenosine 5'-triphosphate and one from the 2'-hydroxy group; the major species at pH 7.3. It has a role as an Escherichia coli metabolite and a human metabolite. It is a conjugate base of an ATP(3-).	C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OP(=O)(O)[O-])O)O)N
21126521	The molecule is an amino disaccharide that is 2-acetamido-2-deoxy-beta-D-glucopyranose in which the hydroxy group at position 6 has been converted into the corresponding beta-D-glucopyranoside. It is a member of acetamides, an amino disaccharide and a beta-D-glucoside. It derives from a N-acetyl-D-glucosamine.	CC(=O)N[C@@H]1[C@@H]([C@H]([C@H](O[C@H]1O)CO[C@@H]2[C@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O
91688	The molecule is a 1,2-thiazole derivative in which the hydrogen at position 3 is replaced by a 2,3-dichloroprop-1-enyl group. It also has a nonyl substituent at the nitrogen atom. It acts as an antifungal agent that is widely used in agriculture to control various fungi that cause diseases in crops. It has a role as an antifungal agrochemical, an environmental contaminant, and a xenobiotic.	CCCCCCCCN1C(=O)C=C(SC1(Cl)Cl)
118796915	The molecule is a monocarboxylic acid that is nonadecanoic acid in which one of the terminal methyl hydrogens is replaced by a 4-hydroxyphenyl group, and one oxygen atom is negatively charged, forming a 19-(4-hydroxyphenyl)nonadecanoate ion. It is a monocarboxylic acid and a member of phenols. It is a conjugate base of a 19-(4-hydroxyphenyl)nonadecanoic acid.	C1=CC(=CC=C1CCCCCCCCCCCCCCCCCCC(=O)[O-])O
443453	The molecule is a C20-gibberellin that consists of a tetracyclic skeleton bearing two carboxy and a hydroxy group. It has a role as a plant metabolite. It is a dicarboxylic acid, an alcohol and a C20-gibberellin. It is a conjugate acid of a gibberellin A15 (1-).	C[C@]1(CCC[C@@]2([C@@H]1[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)C(=O)O)CO)C(=O)O
25017463	The molecule is a cyclodepsipeptide isolated from Jaspis splendens. A derivative of jaspamide, it 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, a macrocycle and a secondary alcohol.	C[C@@H]\1C[C@@H](OC(=O)C[C@@H](NC(=O)[C@H](N(C(=O)[C@@H](NC(=O)[C@H](C/C(=C1)/C)C)C)C)CC2=C(NC3=CC=CC=C32)Br)C4=CC=C(C=C4)O)C
161178	The molecule is a highly stable steroid which consists of a fused cyclopentanoperhydrophenanthrene skeleton with a cyclopentane ring connected to it. It displays chirality at C(10), C(13), and C(17), and the molecule adopts the trans-trans-trans configuration. This steroid is a precursor to various biologically important molecules, including steroidal hormones and bile acids.	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C=C)CCC4=C(C=CC(=C4)C3(C)C)C
540	The molecule is a cyanate derivative referred to as cyanic acid. It features a single carbon atom triple bonded to nitrogen and single bonded to oxygen. It has a role as an ultraviolet-absorbing agent and a dipolarophile. It is a cyanate and a volatile organic compound.	C(=N)=O
135563654	The molecule is a protonated beta-carboline with a 2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole core, substituted at positions 2 and 8 with a 3-(pyridin-3-yl)propyl group and a fluoro group. It has a role as an antipsychotic agent and dopamine receptor D2 antagonist. It is a member of beta-carbolines, monofluorobenzenes, and pyridines. It is a conjugate base of a gevotroline(1+).	[H+].C1[NH+]2CCNC2COC1[C@@H]3C4=C(C=C(C=C4)F)OC5=C3C=CC=C5OCC
6444206	The molecule is a complex polyketide composed of five sugars and a macrolactone core with a 20-membered ring. It has a role as a protein synthesis inhibitor and an antibacterial agent. It is an antibiotic polyketide, a secondary alcohol, a polyether, a cyclic ketal and a hexose derivative.	C[C@H]1C[C@@H]([C@@H]2[C@H](C[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@@H]([C@H](CC1=O)O)C)/C(=C/[C@@H]4CC[C@H]([C@@H](C4)OC)O)/C)O)C)OC)OC
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.	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC
5281701	The molecule is a tetrahydroxyflavone with hydroxy groups at positions 3', 5, 5' and 7. It has a role as an antioxidant, an antineoplastic agent, a vascular endothelial growth factor receptor antagonist, a nephroprotective agent, and an angiogenesis inhibitor. It is a 3'-hydroxyflavonoid and a tetrahydroxyflavone. It derives from a flavone.	C1=CC(=CC(=C1C2=C(C(=O)C3=C(C(=C(C=C3O2)O)O)O)O)O)O
50986200	The molecule is a 3-oxo-fatty acyl-CoA(4-) that arises from the formal deprotonation of the phosphate and diphosphate functions of 7-methyl-3-oxooct-6-enoic acid-CoA. It is a conjugate base of a 7-methyl-3-oxooct-6-enoyl-CoA. It has a role as a mouse metabolite and is derived from a 7-methyl-3-oxooctanoic acid.	CC(=CCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)C
3034048	The molecule is a monocarboxylic acid anion that is the conjugate base of zofenoprilat, obtained by deprotonation of the carboxy group. It is a conjugate base of a zofenoprilat.	C[C@H](CS)C(=O)N1C[C@H](C[C@H]1C(=O)O)SC2=CC=CC=C2
6101829	The molecule is a 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile that has R-configuration at the chiral centre. It is an enantiomer of escitalopram. It has a role as an antidepressant and an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It is a conjugate base of a 3-[5-cyano-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-1-yl]-N,N-dimethylpropan-1-aminium. It is an enantiomer of (S)-citalopram.	CN(C)CCC[C@]1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F
72715827	The molecule is a zwitterion obtained by transfer of a proton from the carboxy to the primary amino group of 10-carboxy-13-deoxydaunorubicin; major species at pH 7.3. It is a tautomer of a 10-carboxy-13-deoxydaunorubicin zwitterion.	CC[C@]1(C[C@@H](C2=C([C@H]1C(=O)[O-])C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4O)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)[NH3+])O
135398596	The molecule is a 2'-deoxyguanosine 5'-monophosphate(2-) obtained by deprotonation of the phosphate OH groups of dGMP; major species at pH 7.3. It has a role as an Escherichia coli metabolite and a Saccharomyces cerevisiae metabolite. It is a purine 2'-deoxyribonucleoside-5'-phosphate(2-) and a guanyl deoxyribonucleotide. It is a conjugate base of a 2'-deoxyguanosine 5'-monophosphate.	C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)COP(=O)([O-])[O-])O
57339315	The molecule is an organic cation obtained by protonation of the 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.	C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1[NH3+])O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C=O)O)O)[NH3+])O)O)[NH3+]
6993342	The molecule is an aryl sulfate oxoanion that is the conjugate base of 4-nitrophenyl hydrogen sulfate. It is formed by the removal of a proton from the hydrogen sulfate group. Major structure at pH 7.3. It has a role as a human xenobiotic metabolite. It is a conjugate base of a 4-nitrophenyl hydrogen sulfate.	C1=CC(=CC=C1[N+](=O)[O-])OS(=O)(=O)[O-]
11560992	The molecule is a cholesta-4-ene that carries a 7alpha, 12alpha-dihydroxy substituents and is substituted by an oxo group at the 3beta position. It has a role as a metabolite and a biological precursor for bile acids. It is a cholesta-4-ene, a 7alpha-hydroxy steroid, a 12alpha-hydroxy steroid and a 3-oxo steroid. It derives from a hydride of a cholestane.	CC[C@H](C[C@H]([C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H]([C@@H]4(C)C)O)C)C)O)=O
439230	The molecule is the (R)-enantiomer of mevalonic acid. It is a conjugate acid of an (R)-mevalonate. It is an enantiomer of a (S)-mevalonic acid.	C[C@@](CCO)(CC(=O)O)O
123409	The molecule is a 1-monoglyceride where the acyl group is hexadecanoyl (palmitoyl). It is a 1-monoglyceride, a monoacylglycerol 16:0 and a hexadecanoate ester.	CCCCCCCCCCCCCCCC(=O)O[C@H](CCO)O
44237187	The molecule is an iodothyronine having iodo substituents in the 3-, 3'-, 5- and 5'-positions, a sulfate group, and a charged amino group. It derives from a thyroxine zwitterion. It is a conjugate acid of a thyroxine sulfate(1-) and a conjugate base of a thyroxine zwitterion.	C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)OS(=O)(=O)[O-])I)I)CC([C@@H](C(=O)[O-])N)O
440322	The molecule is an organic polyphosphate formed by condensation of the gamma-phospho group of xanthosine 5'-triphosphate and xanthosine 5'-phosphate. It derives from xanthosine 5'-triphosphate and xanthosine 5'-phosphate.	C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(X5)NC(=O)NC2=O)O)O)O)O)NC(=O)N
44263378	The molecule is the bile acid taurine conjugate of lithocholic acid. It has a role as a human metabolite. It is a monocarboxylic acid amide and a bile acid taurine conjugate. It derives from a lithocholic acid. It is a conjugate acid of a taurolithocholate.	C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
5249538	The molecule is an ammonium ion that is the conjugate acid of p-tyramine; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate acid of a p-tyramine.	C1=CC=C(C=C1)CC[NH3+]
12312732	The molecule is a labdane diterpenoid in which the labdane skeleton has double bonds at positions 8(17) and 14 and carries an S-hydroxy group at position 13. It has a role as a metabolite. It is a labdane diterpenoid and a tertiary alcohol.	C[C@]12CCCC([C@@H]1CCC(=C)[C@H]2CC[C@@](C)(C=C)O)(C)C
74839	The molecule is 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.	CC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O
444881	The molecule is the L-enantiomer of tryptophanium. It has a role as a bacterial metabolite. It is a conjugate acid of a L-tryptophan. It is an enantiomer of a D-tryptophanium.	C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)[NH3+]
20849232	The molecule is a C20 hydroxy fatty acid anion having (5S)-, (6R)- and (15S)-hydroxy groups as well as (7E)- (9E)-, (11Z)- and (13E)-double bonds. It has a role as a metabolite and a human metabolite. It is a lipoxin anion, a long-chain fatty acid anion, and a hydroxy polyunsaturated fatty acid anion. It is a conjugate base of a lipoxin A4.	CCCCCC[C@@H](/C=C/C=C\C=C\C=C\[C@H]([C@H](CCCC(=O)[O-])O)O)O
5312554	The molecule is a docosadienoic acid with double bonds at positions 13 and 16 (both Z). It is a long-chain unsaturated fatty acid, a polyunsaturated fatty acid, and a docosadienoic acid. It lowers the levels of cholesterol and triglycerides in the blood. It is a conjugate acid of a (13Z,16Z)-docosadienoate(1-).	CCCCCCCCCCCCC/C=C\C/C=C\CCCCC(=O)O
90002174	The molecule is a monocarboxylic acid that is the conjugate acid of 3,4-dimethylindole-2-carboxylate, obtained by protonation of the carboxylate group. It is a conjugate acid of a 3,4-dimethylindole-2-carboxylate.	CC1=C2C(=C(NC2=CC=C1)C(=O)O)C
104811	The molecule is a hydrate of phenylbutazone in which a hydroxy group is present at position 4 of one of the phenyl rings. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an antirheumatic drug, a prodrug, and a xenobiotic metabolite. It is a member of pyrazolidines and a member of phenols. It derives from a phenylbutazone and contains a phenylbutazone hydrate.	CCCCC1C(=O)N(N(C1=O)C2=CC=C(C=C2)O)C3=CC=CC=C3.O
54672239	The molecule is an azaphilone that is 1H-isochromene-6,8(7H,8aH)-dione substituted by a prop-1-en-1-yl group at position 3, hydroxy groups at positions 1 and 8a, a methyl group at position 7 and a (2,4-dihydroxy-6-methylbenzoyl)oxy group at position 7. It has been isolated from Penicillium purpurogenum. It has a role as a Penicillium metabolite. It is an azaphilone, a member of isochromenes, a benzoate ester, an enone, a polyketide and a tertiary alpha-hydroxy ketone. It derives from an o-orsellinic acid.	C/C=C/C1=CC2=CC(=O)[C@@](C(=O)[C@]2([C@H](O1)O)O)(C)OC(=O)C3=C(C=C(C=C3C)O)O
6426850	The molecule is an organosulfonic acid that is 2-oxoethanesulfonic acid substituted by a (2,4-dimethylthiophen-3-yl)(1-methoxypropan-2-yl)amino group at position 2. It is a member of thiophenes, an aromatic amide, an ether and an organosulfonic acid.	CC1=C(SC(=C1C)N(C(C)COC)C(=O)CS(=O)(=O)O)C
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 primary alcohol.	CC(C)C1=C(C(=O)C2=C(C1)C[C@H]3[C@]2(CCC([C@@H]3OC)(C)C)C)O
5288663	The molecule is a disaccharide derivative consisting of two 3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl units joined via an alpha-(2->4)-linkage with an O-allyl group at the anomeric centre. It has a role as an antigen.	C=CCO[C@@]1(C[C@H]([C@H]([C@H](O1)[C@@H](CO)O)O)O[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O)O)C(=O)O)C(=O)O
78968	The molecule is a furan derivative consisting of a 1,3-diene-1,3-diol with both the double bond and hydroxy groups attached to the furan ring. It is an aromatic heterocyclic compound and a furan.	C1CCOCO1
84951	The molecule is a sedoheptulose derivative and a ketoheptose phosphate. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a sedoheptulose. It is a conjugate acid of a sedoheptulose 1,7-bisphosphate(4-).	C([C@@H]1[C@H]([C@@H](C(O1)(COP(=O)(O)O)O)O)O)OP(=O)(O)O
121225506	The molecule is a hydrate that is the tetrahydrate form of sodium molybdate. It has a role as a poison. It is a hydrate, an inorganic sodium salt and a molybdate. It contains a sodium molybdate (anhydrous).	O.O.O.O.[O-][Mo](=O)(=O)[O-].[Na+].[Na+]
1229	The molecule is an amphetamine derivative containing both methoxy and iodine substituents on the phenyl ring. It features a 2-methoxy, 5-iodo phenyl ring and a methylated nitrogen atom. This molecule may have potential interactions with various biological targets, such as receptors and enzymes, due to its structural similarity to known amphetamines.	CC(C1=CC(=C(C(=C1OC)I)OC)C)N
3946339	The molecule is an iminium ion obtained by protonation of the imino group of magenta II free base. It is a conjugate acid of a magenta II free base.	CC1=CC(=C(C2=CC(=C(C=C2)N)C)C3=CC(=C(C=C3)N)C)C=CC1=[NH2+]
91849027	The molecule is an oligosaccharide sulfate consisting of L-threo-hex-4-enopyranuronose and 2-(sulfoamino)-D-glucopyranose residues joined by a (1->4) glycosidic bond, with a sulfate group at position 6 of the non-reducing end sugar. It is a disaccharide, a member of sulfamic acids, and an oligosaccharide sulfate.	C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)NS(=O)(=O)O)O)OS(=O)(=O)O)O[C@H]2[C@@H]([C@H](C(=C(O2)C(=O)O)O)O)O
135473381	The molecule is an anthracycline antibiotic that has a role as a fluorochrome, a chromophore, an intercalating agent and an antineoplastic agent. It is a tetracenequinone, an ortho-quinone and an organic heterotetracyclic compound. It derives from a daunorubicin.	C1=CC(=CC=C1C2=C(C(=O)C3=C(C2=O)C=CC=C3)N4C=CC(C=N4)(C5=CC=C(C=C5)C6=C(C(=O)C7=C(C6=O)C=CC=C7)N8C=CC=C8)O)O
13926	The molecule is a benzopyran that is 4H-chromen-4-one in which the hydrogens at positions 2 and 3 are replaced by a phenyl group and a 2-oxoacetyl group, respectively. It has a role as an anti-inflammatory agent, an antineoplastic agent, a hepatoprotective agent and a plant metabolite. It is a member of benzopyrans, a monomethoxybenzene and a ketone.	C1=CC2=C(C=CC(=C2)N3C(=O)CNC3=O)C=C1
79129	The molecule is an azide derivative of cyclohexane, featuring a cyclohexyl ring linked to an azide group with a negative charge on the carbon atom and a positive charge on the nitrogen atom. The molecule has potential applications in click chemistry reactions and as a precursor for the synthesis of various organic compounds.	C1CCCCC1[N-]#[C+]
67183	The molecule is a 1,3-thiazole compound having a 4-aminobenzenesulfonamido group at the 2-position. It has a role as an antiinfective agent, an environmental contaminant, a xenobiotic, an EC 2.5.1.15 (dihydropteroate synthase) inhibitor and a drug allergen. It is a member of 1,3-thiazoles, a sulfonamide, a substituted aniline and a sulfonamide antibiotic. It derives from a sulfanilamide.	CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC2=NC=CS2
138911100	The molecule is a pyrazolopyridazine derivative with a 2-anilinopyrimidin-4-yl group at position 3 and a 6-ethoxy substituent. It also features a piperidin-1-yl group attached to the aniline nitrogen. The molecule is classified as a pyrazolopyridazine, a substituted aniline, an aminopyrimidine, and an aromatic ether.	CCOC1=NN2C(=C(C=N2)C3=NC(=NC=C3)NC4=CC=CC(=C4)N5CCOCC5)C=C1
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.	CC(=O)[C@H]1CC[C@@H]2[C@@]1(C[C@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C
14464358	The molecule is a C20-gibberellin consisting of a tetracyclic skeleton bearing three carboxy groups. It is a plant metabolite and has a gibberellin carboxylic acid role. It is a tricarboxylic acid, a C20-gibberellin, and a conjugate acid of a gibberellin A22(3-).	C[C@@]12CCC[C@@]([C@H]1[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)C(=O)O)(C(=O)O)C(=O)O
37888176	The molecule is a monocarboxylic acid consisting of a phenanthrene core with a carbonyl ethyl group at position 9 and a cyclohexyl group at position 10. It is a member of phenanthrenes and a monocarboxylic acid. It derives from a phenanthrene.	CC1=C(C=C(C=C1)[C@H](C2=CC=CC=C2)C3=CC=C(C=C3)OCC4CC4)C5=CC=CC=C5OCC
546	The molecule is a phosphonic acid consisting of a carboxylic acid with the phosphate group directly attached to the carbon chain. It is derived from a carboxylic acid and has properties similar to those of phosphonates. It is a conjugate acid of a carboxylate phosphonate anion.	CC(=O)OP(=O)(O)O
9832350	The molecule is a cholesteryl 6-O-acyl-beta-D-galactoside having hexadecanoyl as the 6-O-acyl group. It is a cholesteryl 6-O-acyl-beta-D-galactoside and a hexadecanoate ester.	CCCCCCCCCCCCCCCC(=O)O[C@H]1[C@@H]([C@H](O[C@H]([C@@H]1O)O[C@H]2CC[C@@]3([C@H]4CC[C@]5([C@H]([C@@H]4CC=C3C2)CC[C@@H]5[C@H](C)CC[C@@H](CC)C(C)C)C)C)CO)O
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.	C1CC(=O)C(=O)C1[O-]
3090777	The molecule is the D-enantiomer of tryptophanate. It has a role as a bacterial metabolite. It is a conjugate base of a D-tryptophan. It is an enantiomer of a L-tryptophanate.	C1=CC=C2C(=C1)C(=CN2)CC(C(=O)[O-])N
78350	The molecule is propane-1,3-diamine in which a hydrogen attached to one nitrogen is substituted by a 3-aminoprop-1-yl group, and a hydrogen attached to the other nitrogen is substituted by a 4-aminobut-1-yl group. A polyamine natural product, its name arises from its similarity to spermine and the fact that it was first isolated from the extreme thermophile, Thermus thermophilus. It is a polyazaalkane and a tetramine. It is a conjugate base of a thermosperminium(4+).	C(CCNCCCNCCCN)N
3768578	The molecule is an organic sodium salt that is the monosodium salt of menadione sulfonate. A synthetic naphthoquinone without the isoprenoid side chain and biological activity, but can be converted into active vitamin K2, menaquinone, after alkylation in vivo. It contains a menadione sulfonate. It derives from a menadione.	CC1(CC(=O)C2=CC=CC=C2C1=O)S(=O)(=O)[O-]
448972	The molecule is a tyrosine kinase inhibitor with potential antineoplastic activity. It is an orally bioavailable, multi-targeted kinase inhibitor with potential antineoplastic activity and has a role as a tyrosine kinase inhibitor and an antineoplastic agent. It is a member of pyrimidines, monochlorobenzenes and phenoxy compounds.	CC#CCCN1C(=NC2=C(N1)N=CN=C2N)N=CC3=CC(=C(C(=C3OC)OC)OC)Cl
121232676	The molecule is a dihydroagarofuran sesquiterpenoid alkaloid that consists of dihydro-beta-agarofuran substituted by a hydroxy group at position 1, acetyloxy groups at positions 6 and 9, and benzoate ester groups at positions 2 and 15. It is isolated from Tripterygium wilfordii and has a role as a plant metabolite. It is an acetate ester, a benzoate ester, a bridged compound, an organic heterotricyclic compound, a dihydroagarofuran sesquiterpenoid, and a pyridine alkaloid.	CC1C(C(=O)O[C@H]2[C@@H]([C@@H]([C@]3([C@@H]([C@@H]([C@@H]4[C@H]([C@@]3([C@@]2(C)O)O[C@]4(COC(=O)C5=C1N=CC=C5)C)OC(=O)C6=CC=CC=C6)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C7=CN=CC=C7)C
12487266	The molecule is a 1-hydroxy-3-buten-2-one having a methyl substituent at C-3. It has a role as a plant metabolite and a bacterial metabolite. It derives from a 3-methylbut-2-enal.	CC(=C/C=C\C=O)/O
45480552	The molecule is an organophosphate oxoanion featuring a hydroxy ketone substituent and a phosphate group. It is obtained by deprotonation of the phosphate OH groups. Major species at pH 7.3. It has a role as a metabolite and is a conjugate base of a hydroxy ketone phosphate.	C[C@H](C(=O)COP(=O)([O-])[O-])O
129659	The molecule is an aryl sulfate in which umbelliferone (7-hydroxycoumarin) is sulfonated at the phenolic hydroxy group. It has a role as a human xenobiotic metabolite, a plant metabolite and a forensic marker. It is an aryl sulfate, a member of coumarins, and a sulfonic acid ester.	C1=CC(=CC2=C1C=CC(=O)O2)OS(=O)(=O)O
40490689	The molecule is a (5Z,8Z,11Z)-14,15-dihydroxyicosatrienoate in which the two stereocentres at positions 14 and 15 both have S-configuration. It derives from an arachidonic acid. It is a conjugate base of a (5Z,8Z,11Z,14S,15S)-14,15-dihydroxyicosatrienoic acid. It is an enantiomer of a (5Z,8Z,11Z,14R,15R)-14,15-dihydroxyicosatrienoate.	CCCCC[C@@H]([C@H](C/C=C\C/C=C\C/C=C\CCCC(=O)[O-])O)O
18752	The molecule is a sulfonamide consisting of N-methylmethanesulfonamide and a 4-aminobenzenesulphonamide moiety. It has a role as a dihydropteroate synthase inhibitor and is used as a herbicide. It is a sulfonamide and a member of anilines.	COC(=O)N(S(=O)(=O)C1=CC=C(C=C1)N)C
3678	The molecule is a tertiary amine consisting of benzene linked to a N-ethyl-N-(4-phenylbutyl)amine moiety. It is an aromatic amine, a member of benzenes, and has a role as an antispasmodic drug. It is a precursor to the hydrochloride salt of alverine.	CCN(CCCC1=CC=CC=C1)CCCC2=CC=CC=C2
102571757	The molecule is an oligosaccharide phosphate consisting of a linear chain of beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-D-glucosamine residues all linked (1->4), to the mannose residue of which are also linked (1->3) and (1->6) respectively a 6-O-phosphono-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl disaccharide unit and an alpha-D-mannosyl-(1->3)-[6-O-phosphono-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)]-alpha-D-mannosyl branched tetrasaccharide unit. It is an oligosaccharide phosphate, a glucosamine oligosaccharide and an amino nonasaccharide.	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)O)CO)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)COP(=O)(O)O)O)O)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O
107737	The molecule is a myo-inositol monophosphate. It has a role as a mouse metabolite. It derives from a myo-inositol. It is a conjugate acid of a 1D-myo-inositol 3-phosphate(2-).	[C@H]1([C@H](C([C@@H]([C@@H](C1O)O)O)OP(=O)(O)O)O)O
5280885	The molecule is a member of the class of prostaglandins J that is prostaglandin J2 featuring a hydroxy group at position 15 (the 5Z,9Z,12E,14E-15S stereoisomer). It has a role as a human xenobiotic metabolite. It derives from a prostaglandin J2. It is a conjugate acid of a prostaglandin J2(1-).	CCCCC[C@@H](/C=C/[C@@H]1[C@H](C=CC1=O)C/C=C\CCCC(=O)O)O
3024	The molecule is a one-carbon compound in which the carbon is attached by single bonds to two bromine atoms and two hydrogen atoms. It is a dibromomethane, a member of halomethanes, and a bromohydrocarbon.	C(Br)Br
44229137	The molecule is tetraanion of feruloyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a feruloyl-CoA.	CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)C=CC4=CC=C(O)C=C4)O
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 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.	C[C@@H](C(=O)O)N(Cc1cccc(O)c1O)O
443265	The molecule is a galactosylglycerol in which an alpha-D-galactosyl residue is attartched to position 2 of glycerol via a glycosidic bond. It is a galactosylglycerol, an alpha-D-galactoside and a monosaccharide derivative.	C([C@@H]1[C@H]([C@@H]([C@H](C(O1)OCC(CO)O)O)O)O)O
70679003	The molecule is a branched amino octasaccharide composed of a linear sequence of four carbohydrate units, including three beta-D-galactoses and a N-acetyl-beta-D-glucosamine, linked via (1->3) and (1->4) bonds. Alpha-L-fucose residues are connected to the N-acetyl-beta-D-glucosamine and the second beta-D-galactose unit. The molecule is classified as an amino octasaccharide and a glucosamine oligosaccharide.	C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)CO)O)O
5284627	The molecule is a  pseudodisaccharide derivative of an acetamido-deoxy-sugar, with a sulfonate ester group and a cyclohexene ring in its structure. It is commonly used as a chiral auxiliary and a protecting group for amines in organic synthesis.	CC(C1C(C(C(C(O1)OC(C)C)OC(C)C)O)(C)S(=O)(=O)N)C
70680305	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-hydroxyisopentadecanoic 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-hydroxyisopentadecanoyl-CoA(4-).	CC(C)CCCCCCCCCCC(CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O
86289847	The molecule is an omega-hydroxy fatty acid ascaroside that is oscr#18 in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an omega-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from an oscr#18 and a (3R)-3,11-dihydroxyundecanoic acid. It is a conjugate acid of a bhos#18(1-).	C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCC[C@H](CC(=O)O)O)O)O
5329098	The molecule is a member of the class of oxindoles that is 5-chlorooxindole in which the two hydrogens at position 3 are replaced by a (3,5-dimethylpyrrol-2-yl)methylidene group. It has a role as a vascular endothelial growth factor receptor antagonist. It is a member of pyrroles, a member of oxindoles and an organochlorine compound.	CC1=C(C=C(N1)/C=C\2/C3=CC=CC=C3NC2=O)C
5283335	The molecule is a monounsaturated fatty aldehyde that is (2E)-non-2-enal which is also known as a medium-chain fatty aldehyde. It is an enal and has a role as a plant metabolite and a volatile organic compound. It is a secondary metabolite found in a variety of plant species.	CCCCC/C=C/C=O
5353454	The molecule is a fluoro-N-(propan-2-ylideneamino)-benzamide in which the phenyl group of the benzamide and the fluorophenyl group of the fluoro-N-(propan-2-ylideneamino)benzamide are each substituted by a methoxy group. It has a role as a nonsteroidal anti-inflammatory drug (NSAID) and a cyclooxygenase 2 inhibitor. It is a fluoro-N-(propan-2-ylideneamino)benzamide and a member of fluorophenols.	C(=C(C1=CC(=CC=C1)OCC2=CC=C(C=C2)F)C)N(C(=O)NO)
49792041	The molecule is a trisaccharide consisting of two 3-deoxy-D-manno-oct-2-ulosonic acid residues and one glucosamine residue at the reducing end, with a phosphate group attached. It has a role as an antigen and is involved in the core oligosaccharide structure of lipopolysaccharides in bacteria.	C1[C@H]([C@H]([C@H](O[C@]1(C(=O)O)O[C@@H]2C[C@@](O[C@@H]([C@@H]2O)[C@@H](CO)O)(C(=O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC[C@@H]4[C@H]([C@@H]([C@H]([C@H](O4)OP(=O)(O)O)N)O)O)N)O)O)[C@@H](CO)O)O)O
25017464	The molecule is a cyclodepsipeptide isolated from Jaspis splendens. It has a role as an antineoplastic agent, an animal metabolite and a marine metabolite. It is a cyclodepsipeptide, an organobromine compound, a member of indoles, and a member of phenols.	C[C@@H]\1C[C@@H](OC(=O)C[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C/C(=C1)/C)C)C)CC2=C(NC3=CC=CC=C32)Br)C4=CC=C(C=C4)O)C
11966219	The molecule is an acyl-CoA formed by the condensation of the thiol group of coenzyme A with the carboxy group of pivaloyl-L-carnitine. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a pivaloyl-L-carnitine(5-).	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(C)(C(=O)O)O)O
135563672	The molecule is an N-acyl-(2S)-hydroxyglycinate resulting from the deprotonation of the carboxy group of N-hexanoyl-(2S)-hydroxyglycine. The major species at pH 7.3. It is a conjugate base of a N-hexanoyl-(2S)-hydroxyglycine.	CCCCCC(=O)N[C@H](C(=O)[O-])O
91766	The molecule is an N-acylurea that is 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]oxy}phenyl 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.	C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC=C(C=C2)Cl)F
25001002	The molecule is a diterpenoid that is ozoic acid modified at position C2-C3 with a double bond and at position C20 by an aldehyde functionality. It is involved in the biosynthesis of retinoids during the degradation of all-trans-retinol by retinol dehydrogenase. It is an aliphatic alpha,beta-unsaturated aldehyde and a diterpenoid.	C[C@@](=C\CCCC[C@H](/C=C/[C@@H](C)CCCC(=C/C)\C)C)(C[C@H]1[C@@H](CCC1=C)C)C=O
41693	The molecule is a piperidine compound having a (2-thienyl)ethyl substituent at the 1-position, a methoxy 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.	CCC(=O)N(C1=CC=CC=C1)C2(CCN(CC2)CCCO)CCC3=CC=CS3
6548	The molecule is a tertiary alcohol that is a nonane substituted by a hydroxy group at position 4 and a methyl group at position 3. It has a role as a plant metabolite. It derives from a hydride of a nonane.	CC(C)CCCC(CC(C)O)C
70788966	The molecule is a lysine derivative having a 2,4-dinitrophenyl substituent at the N(6)-position. It is a C-nitro compound, a lysine derivative and a non-proteinogenic alpha-amino acid. It contains a 4-aminobutyl group. It derives from a lysine.	C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])NCCCCC[C@@H](C(=O)N)N
135438605	The molecule is a cyclic ketone that is 3-hydroxycyclohex-2-en-1-one substituted by a N-propoxybutanimidoyl 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 monoclorobenzenes, an aromatic ether, an enol, an organosulfur heterocyclic compound and a cyclic ketone.	CCC/C(=N\OCCN)/C1=C(C(=O)CC(CC1=O)C2CCCSC2)O
71728401	The molecule is an epoxy(hydroxy)icosatrienoic acid consisting of (5Z,9E,14Z)-icosa-5,9,14-trienoic acid having 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.	CCCCC/C=C\C[C@H]1[C@H](O1)/C=C/[C@@H](C/C=C\CCCC(=O)O)O
70697736	The molecule is a diterpenoid isolated from the plant family Euphorbiaceae, possessing a bicyclic ring system with multiple acetate ester substituents and a conjugated diene. The molecule has a role as a metabolite, and exhibits biological activities such as antitumor and cytotoxic properties. It is characterized by features such as a bridged bicyclic ring system, acetate ester groups, benzoate ester groups, and a trisubstituted alkene.	CC(=O)O[C@@H]1C[C@H](C[C@H]2[C@](O[C@H]2OC(=O)C3=CC=CC=C3)(OC(=O)C)C)C/C4=C/C(O1)C(C)(C)CCC/C4(=C)CO
90624	The molecule is an alpha-amino acid that is butanoic acid substituted by an amino group at position 2 and a hydroxy group at position 3. It has L-configuration and a role as a plant metabolite, a human metabolite, and a Saccharomyces cerevisiae metabolite. It is a tautomer of a L-threonine zwitterion and an enantiomer of D-threonine.	C[C@H]([C@@H](C(=O)O)N)O
151730	The molecule is GHB, or gamma-hydroxybutyric acid, a naturally occurring neurotransmitter and psychoactive drug. It is also a metabolite of the inhibitory neurotransmitter GABA and is classified as a central nervous system depressant, but it has a biphasic effect, acting as a stimulant at lower doses and a sedative at higher doses.	C1CC[C@@H](N[C@H]1C(=O)O)O
49852349	The molecule is an N-hydroxyamino acid that is derived from L-isoleucine. It is a hydroxy-L-isoleucine, a member of hydroxylamines and a N-hydroxy-alpha-amino-acid. It is a conjugate base of a N-hydroxy-L-isoleucinium and a conjugate acid of a N-hydroxy-L-isoleucinate.	CC[C@H](C)[C@@H](C(=O)[O-])NO
56927727	The molecule is a monocarboxylic acid that is acetic acid carrying a 3-bromo-4-hydroxy-5-nitrophenyl substituent at the C-2 position. It is a member of bromobenzenes and a member of 2-nitrophenols. It derives from a phenylacetic acid and is a conjugate acid of a (4-hydroxy-3-bromo-5-nitrophenyl)acetate.	C1=C(C=C(C(=C1[N+](=O)[O-])O)Br)CC(=O)O
72666	The molecule is a member of the class of pyrazoles that is antipyrine substituted at C-4 by a formamido group. It is a drug metabolite derivative of metamizole. It has a role as an intermediate in chemical synthesis, a drug metabolite and a xenobiotic. It is a member of pyrazoles and a formamide. It derives from an antipyrine.	CC1=NN(C(=O)C1)C2=CC=CC=C2NC=O
51042205	The molecule is an organic heterobicyclic compound that is a cyclic peroxy compound isolated from the Australian marine sponge Plakinastrella clathrata. It has a role as a metabolite. It is a gamma-lactone and an organic heterobicyclic compound.	C[C@@]1(C[C@]2([C@H](CC(=O)O2)OO1)C)CCCCCCCC/C=C/C=C/C3=CC=CC=C3
57339205	The molecule is an alkene that is octadec-1-ene substituted by a methyl group at position 4. It has a role as a plant metabolite and a mammalian metabolite. It derives from a hydride of an octadec-1-ene.	CCCCCCCCCCCCC(C)CCCCCC=C
3256859	The molecule is an N-acylamino acid that consists of 6-aminohexanoic acid bearing an N-(3-nitro-4-hydroxyphenyl)acetyl substituent. It is a member of 2-nitrophenols, an organooxygen compound, and an N-acyl-alpha amino acid anion. It derives from a 6-aminohexanoic acid.	C(CC(C(=O)[O-])N(CC1=CC(=C(C=C1)[N+](=O)[O-])O)C=O)CCC
52951052	The molecule is a triterpenoid saponin with barringtonic acid as the aglycone part. It has been isolated from the fruits of Barringtonia racemosa. It has a role as a platelet aggregation inhibitor, an anti-inflammatory agent, and a plant metabolite. It is a pentacyclic triterpenoid, a carboxylic ester, and a triterpenoid saponin. It derives from a hederagenin.	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](C[C@H]([C@@H]([C@H](O2)CO)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
6992378	The molecule is a tripeptide composed of L-alanine and two glycine units joined by peptide linkages. It has a role as a metabolite. It derives from a L-alanine and two glycines.	C[C@@H](C(=O)O)NC(=O)CNC(=O)CN
30479	The molecule is a pyrazole derivative that is 1,2,4-triazine-3,5(2H,4H)-dione substituted by an amino group at position 4, a tert-butyl group at position 6 and a methylsulfanyl group attached to the nitrogen at position 2. It has a role as an herbicide. It is a member of 1,2,4-triazines, a diketone and a pyrazole derivative.	CC1=NN(C(=O)N1N)C(C)(C)C
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.	C1=CC=C2C(=C1)C(=C(C(=O)N2)C=O)
6327678	The molecule is an organophosphorus compound that consists of a phosphorus atom bonded to a nitrogen atom and two oxygen atoms. It is a primary amino compound and an organophosphorus compound.	OP(O)(=O)N
71296168	The molecule is an amino pentasaccharide consisting of alpha-N-acetylneuraminyl, beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose and N-acetyl-alpha-D-galactosamine residues linked sequentially (1->4), (1->3), (1->4), (1->6). It has a role as an epitope. It is an amino pentasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.	CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5O)NC(=O)C)O)CO)CO)O)CO)O)O)O)O
70679167	The molecule is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 28 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine.	CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCC(C)C)O
86289647	The molecule is a 1-hexadecanoyl-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-hexadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol and a phosphatidylinositol(16:0/20:4). It is a conjugate acid of a 1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-icosatetraenoyl)-sn-glycero-3-phospho-D-myo-inositol(1-).	CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
70678583	The molecule is a precorrin carboxylic acid anion obtained by deprotonation of the carboxy groups of cobalt-precorrin-2; major species at pH 7.3. It is a conjugate base of a cobalt-precorrin-2.	C/C/1=C\2/[C@H]([C@]([C@@]([NH2+]2)([C@H]3[C@@H]([C@@](C(=N3)CC(=O)[O-])C)CC(=O)[O-])C)(C)CC(=O)[O-])CCC(=O)[O-]C(=C1CC(=C([N-]5)C(=C([C@@]([N-]4)(C5)CCC(=O)[O-])C)CC(=C([N-]6)C(=C([C@@]([N-]6)([C@H]7[C@H]([C@@]4(C=C/N2/C=1/C)C)CC(=O)[O-])C)CC(=O)[O-])C)CCC(=O)[O-])[Co]
11213569	The molecule is an imidothiocarbamic ester with S-3-(imidazol-4-yl)propyl and N-4-chlorobenzyl substituents, and two bromine atoms. It is a potent histamine H3 antagonist/inverse agonist with partial agonist activity at H4 receptors. Additionally, it is a member of imidazoles, an imidothiocarbamic ester, and an organohalogen compound. It is a conjugate base of a clobenpropit derivative(2+).	C1=CC(=CC=C1CN=C(N)SCCCC2=CN=CN2)Cl.Br.Br
70813	The molecule is a substituted alkyne with a divinyl structure having two thiophene rings. The thiophene rings are attached to the double bond carbons, making it a unique and interesting molecule for chemical synthesis and applications in materials chemistry.	C#CCC1=C(C(=CC=C1)C2=CC=CS2)S
11322503	The molecule is an ester consisting of salicylic acid and resorcinol, in which the carboxy group of salicylic acid is linked to the hydroxy group of resorcinol. It has a role as a bacterial metabolite, a plant metabolite, and a keratolytic drug. It is a member of phenols, benzoate esters, and monohydroxybenzoic acids.	C1=CC=C(C=C1)COOC(=O)C2=CC(=C(C=C2)O)O
5706736	The molecule is the cationic form of a C7 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.	CCCCCCCCCCCCCCCCCCN\1C2=CC=CC=C2C(/C1=C\C=C\C=C\C3=[N+](C4=CC=CC=C4C3(C)C)CCCCCCCCCCCCCCCCCC)(C)C
44593871	The molecule is a modified cytidine with a guanidino moiety at the 2-position of the cytosine ring. It is involved in protein synthesis as a tRNA-modified nucleoside, ensuring the correct translation of certain amino acids. It has a role as a translation regulator, a tRNA modification factor and a bacterial metabolite. It is a cytidine and a tRNA-modified nucleoside.	C1=C(N(C(=NCCCC[C@@H](C(=O)O)N)N=C1N)[C@H]2[C@@H]([C@H]([C@H](O2)CO)O)O)O
3538644	The molecule is a quinolinemonocarboxylate with a keto group at C-4 and a carboxylate group at C-2. It is a conjugate base of quinoline-2-carboxylic acid and has a role as a human metabolite. It is a quinolinemonocarboxylic acid derivative.	C1=CC=C2C(=C1)C(=O)C=C(C2=O)C(=O)[O-]
51399521	The molecule is a monocarboxylic acid anion obtained by removal of a proton from the carboxy group of 1,6-anhydro-N-acetyl-beta-muramic acid. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a 1,6-anhydro-N-acetyl-beta-muramic acid.	C[C@H](C(=O)[O-])O[C@@H]1[C@H]([C@@H](O[C@H]([C@H]1O)CO)O)NC(=O)C
53262364	The molecule is a branched amino pentasaccharide consisting of the linear trisaccharide N-acetyl-alpha-D-galactosaminyl-(1->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosamine having alpha-L-fucosyl residues attached at position 2 of the galactose and position 4 of the glucosamine. Corresponds to a partial structure of blood group A type 1 oligosaccharide. It is an amino pentasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.	C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)NC(=O)C)O[C@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)C)O)O)O)CO)O)O[C@H]6[C@H]([C@H](O[C@H]([C@@H]6O)O)CO)O)NC(=O)C)O)O)O
25320183	The molecule is a 2'-deoxyribonucleoside triphosphate oxoanion that is the trianion of 2'-deoxyadenosine 5'-triphosphate, arising from deprotonation of three of the four triphosphate OH groups; major species at pH 7.3. It is a conjugate base of a dATP. It is a conjugate acid of a dATP(4-).	C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O
86289266	The molecule is tetraanion of trans-oct-2-enoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a trans-oct-2-enoyl-CoA.	CCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O
68159338	The molecule is a hydroxycinnamic acid with a nitro group substituted at position 3 of the propenoic acid side chain. It has a role as a plant metabolite. It is a hydroxycinnamic acid and a member of phenols. It derives from a cinnamic acid.	C1=CC=C(C(=C1)C[C@@H](C(=O)O)/C(=N)\CO)O
6917852	The molecule is a calcium salt composed of one calcium cation (Ca+2) and two lonazolac(1-) anions. Lonazolac is a monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is replaced by a 3-(4-chlorophenyl)-1-phenylpyrazol-4-yl group. 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 antineoplastic agent. It is a monocarboxylic acid, a member of pyrazoles, and a member of monochlorobenzenes. It derives from an acetic acid. It is a conjugate acid of a lonazolac(1-).	CC(=O)Oc1c(ccn1C(C2=CC=C(C=C2)Cl)C3=CC=CC=C3)c4ccccc4.[Ca+2]
9860695	The molecule is a member of the class of xanthones that is 9H-xanthene-1-carbonitrile substituted by hydroxy groups at positions 2, 7 and 8, and oxo groups at positions 3 and 9. It is a member of xanthones, an aromatic heteropolycyclic compound, a hydroxy monocarboxylic acid, and an aromatic nitrile. This compound has a role as a plant metabolite and exhibits antioxidant properties.	CC1=C2C(O)=C(C=C2C(=O)C3=C1C=C(C=N3)C(=O)O)O
23670851	The molecule is an organic salt, being the sodium 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 in its structure.	C1CN(CCN1CCS(=O)(=O)[O-])CCS(=O)(=O)[O-].[Na+]
18608320	The molecule is an amino trisaccharide consisting of beta-D-glucopyranose, alpha-D-galactopyranose, and 2-acetamido-2-deoxy-beta-D-glucopyranose residues joined sequentially by (1->4) glycosidic linkages. It is an amino trisaccharide, a member of acetamides, and a glucose oligosaccharide.	CCO[C@H]1[C@H]([C@@H]([C@H](O[C@H]1NC(=O)C)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O)O
2832487	The molecule is a symmetrically 5,5'-disubstituted dibenzo-1,4-diazepinone that contains two 2-bromobenzoate moieties at the 5 and 5' positions. It has a role as an EC 3.4.24.15 (matrix metalloproteinase) inhibitor with potent antiproliferative activity. It is a dibenzo-1,4-diazepinone, a ketazine, a symmetrically disubstituted benzoic acid and a 2-bromobenzoic acid derivative.	O=C(NC1=C(C=CC=C1)CNC2=C3C=CC=CC3=NC2=O)C4=CC=C(C=C4)Br
139600853	The molecule is a donepezil piperidinium salt with chloride anion. The cation is formed by protonation of the amino group of (R)-donepezil. It is a conjugate acid of (R)-donepezil and a conjugate base of (S)-donepezil(1+). It is an enantiomer of (S)-donepezil.	COC1=C(C=C2C(=C1)C[C@H](C2=O)CC3CCN(CC3)CC4=CC=CC=C4)OC.Cl
5283118	The molecule is a prostaglandin Falpha that is the 15-hydroxy derivative of prostaglandin F1alpha. It has a role as a human metabolite. It derives from a prostaglandin F1alpha and is a member of the prostaglandin F1 family. It is a conjugate acid of a prostaglandin F1alpha(1-).	CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1CC(=O)CCCCC(=O)O)O)O)O
70698323	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-glucosamine residues, linked (2->3), (1->3), (1->3) and (1->4), to each N-acetyl-beta-D-glucosaminyl residue of which is also linked (1->3) an alpha-L-fucosyl residue. It has a role as an epitope. It is an amino hexasaccharide and a glucosamine oligosaccharide.	C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)CO)O[C@H]5[C@H]([C@H](O[C@H]([C@@H]5O)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)NC(=O)C)O)CO)CO)O)NC(=O)C)O)O)O
6466	The molecule is a gibberellin monocarboxylic acid characterized by a pentacyclic, ent-gibberellane skeleton, with a lactone bridge linking C-4 and C-10. Found in a higher level in developing seed than in other tissue. It has a role as a plant metabolite. It is a gibberellin monocarboxylic acid and a lactone.	C[C@@]12C=CC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)OC2=O
82050	The molecule is a lithium bromide salt comprising lithium cation and bromide anion. It is used in various applications such as air conditioning systems and as a desiccant. It is a lithium salt and an inorganic bromide.	[Li+].[Br-]
25244241	The molecule is a KDO(2)-lipid A bearing two KDO residues and a phosphoethanolamine group. It has a role as an Escherichia coli metabolite and a conjugate acid of a phosphoethanolamine-KDO(2)-lipid A(6-).	CCCCCCCCCCC[C@H](CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)O)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@@]3(C[C@H]([C@H]([C@H](O3)[C@@H](CO)O)O)O[C@@]4(C[C@H]([C@H]([C@H](O4)[C@@H](CO)OP(=O)(O)OCC[NH3+])O)O)C(=O)O)C(=O)O)OP(=O)(O)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O
14274761	The molecule is a guaiacyl lignin that is guaiacylglycerol in which the hydrogen on the 2-hydroxy function has been replaced by an alpha-coniferyl group. It has a role as a plant metabolite and a bacterial metabolite. It is a guaiacyl lignin, a monomethoxybenzene, a member of phenols, a primary alcohol and a secondary alcohol. It derives from a guaiacylglycerol and a coniferol.	C[C@H](O[C@@H](CO)C1=CC(=C(C=C1)O)OC)OC2=CC(=C(C=C2)OCC=C(CO)O)OC
123985	The molecule is a class of guanidines derived from the fungal strain Aphanoascus fulvescens, displaying inhibitory activity against cathepsin B and L. It has roles as a cathepsin B inhibitor, a cathepsin L (EC 3.4.22.15) inhibitor, and a fungal metabolite. The structure incorporates an epoxide, a guanidine, a monocarboxylic acid, an imidazole, and a dicarboxylic acid monoamide.	CCC(C)C[C@@H](C(=O)NCCCC1=CN=C(N1)N)NC(=O)[C@@H]2[C@H](O2)C(=O)O
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.	CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1OC[C@@H]2[C@@H]([C@@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)NC(=O)C)O[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)NC(=O)C)SA)O)O
12310812	The molecule is a (2S)-2-hydroxy monocarboxylic acid that is the conjugate base of indolmycenic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an indolmycenic acid.	C1=CC=C2C(=C1)C(=CN2)C(C(C)O)C(=O)O
13895495	The molecule is a monounsatuated monoterpenoid consisting of 2E,6-diene-1-ol bearing an oxo substituent at position 3. It has a role as a fragrance and a monoterpene. It is a monoterpenoid, an enal and a diol. It derives from a nerol.	C/C(=C\C=O)/CC/C=C(\C)/CO
244872	The molecule is an alpha,omega-dicarboxylic acid that is eicosane in which both terminal methyl groups have been replaced by carboxy groups. It is an alpha,omega-dicarboxylic acid and an eicosane. It is a conjugate acid of an eicosanedioate and an eicosanedioic acid anion.	C(CCCCCCCCCCCCCCCCCCCCC(=O)O)CCCCCCCCCCCCCCCCCCCC(=O)O
132472315	The molecule is a docosanoid anion that is the conjugate base of 14(S),21-dihydroxy-(7Z,10Z,12E,16Z,19Z)-docosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion, a hydroxy polyunsaturated fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a 14(S),21-dihydroxy-(7Z,10Z,12E,16Z,19Z)-docosapentaenoic acid.	CC/C=C\C/C=C\C[C@@H](/C=C/C=C/C=C\CCCCCC(=O)O)O.CC/C=C\C/C=C\C/C=C\C=C\C/C=C\C[C@@](CCCCC(=O)O)(O)O
168718	The molecule is a hydroxybenzoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxybenzoic acid. It derives from a benzoyl-CoA and a 3-hydroxybenzoic acid. It is a conjugate acid of a 3-hydroxybenzoyl-CoA(4-).	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CC=C(C=C4)O)O
7058116	The molecule is an organic sodium salt which 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-).	C1=CC=C2C(=C1)C(=O)OC23C4=CC(=C(C(=C4OC5=C(C(=C(C=C35)[O-])Br)[O-])Br)[O-])[O-]
9546810	The molecule is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine, with a (6Z)-undecenoyl at position 1 and a (9Z)-tricoseneoyl at position 2, which derives from a 6Z-undecenoic acid and a 9Z-tricosenoic acid.	CCCCCCCCCCC/C=C\CCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCC/C=C\CCCCCCCCCC
135659033	The molecule is the conjugate base of benzylpenicillenic acid. It has a role as an allergen. It is a conjugate base of a benzylpenicillenic acid.	CC1(C(=O)N2[C@@H](C(=O)O[C@@H]2[C@H]1C2=CC=CC=C2)C(=O)O)[N+](=O)[O-]
135398595	The molecule is a purine 2'-deoxyribonucleoside 5'-monophosphate having guanine as the nucleobase. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a purine 2'-deoxyribonucleoside 5'-monophosphate, a guanyl deoxyribonucleotide and a deoxyguanosine phosphate. It is a conjugate acid of a 2'-deoxyguanosine 5'-monophosphate(2-). It is an enantiomer of a 9-(2-deoxy-5-O-phosphono-beta-L-ribofuranosyl)guanine. It is a tautomer of a 2-amino-9-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-9H-purin-6-ol.	C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)OP(=O)(O)O)O
11769495	The molecule is an L-alanine derivative in which one of the methyl hydrogens of L-alanine is replaced by a 5-hydroxy-7-oxabicyclo[4.1.0]heptan-2-yl group. It has a role as a bacterial metabolite. It is a L-alanine derivative, an epoxide, a non-proteinogenic L-alpha-amino acid, an oxabicycloalkane and a secondary alcohol. It is a tautomer of a L-dihydroanticapsin zwitterion.	C1CC(=O)[C@H]2[C@@H]([C@@H]1C[C@@H](C(=O)[O-])[NH3+])O2
13984470	The molecule is a glycosyloxyflavone that is 3',5'-di-O-methyltricetin (tricin) in which the phenolic hydrogen at position 7 has been replaced by a beta-D-glucopyranosyl group. It has a role as a plant metabolite, 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.	COC1=CC(=CC(=C1O)OC)C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
90659852	The molecule is a sialotriaosylceramide consisting of beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc attached to the primary hydroxy function of ceramide(d18:1/22:1(13Z)). It has a role as a mouse metabolite. It derives from a (13Z)-docosenoic acid.	CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@@]3(C[C@@H]([C@H]([C@@H](O3)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)NC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)O
16070023	The molecule is a derivative of L-lysine with an N-substituted hydroxyethoxyethylamino group. It has a role as a chelator and an antigen. It is a L-lysine derivative and a non-proteinogenic L-alpha-amino acid.	C1C[C@@H](N=C1O)CCN(CC(=O)O)CC(=O)O
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.	CC1=CN(C2=NC(=O)NC(=O)C2=N1)CCO
5280372	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.	C1=CC=C(C=C1C=CCO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
135563708	The molecule is a member of the class of 2-pyranones that is 2H-pyran-2-one substituted by a methoxy group at position 4, a methyl group at position 3, and a 1-hydroxy-3-methylbut-2-en-2-yl group at position 6 (the (2E) stereoisomer). It has been isolated from endophytic and rhizosphere fungi and has exhibited antimicrobial activities. It has a role as a fungal metabolite and an antimicrobial agent. It is a member of 2-pyranones and a diol.	C1=C2C(CCCC2=O)OC(=C1O)C(=O)O
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.	C[C@]12CCCC([C@@H]1CCC(=C)[C@@H]2CC[C@@](C)(C=C)O)(C)C
6992044	The molecule is a thia fatty acid consisting of a propionate with a methylthio substituent at the 3-position and a negatively charged oxygen at the carbonyl group. It has a role as a phytotoxin. It derives from a propionic acid. It is a conjugate base of a 3-(methylthio)propionic acid.	CSCCC(=O)[O-]
4079728	The molecule is an arenesulfonic acid that is 2,5-dichloro-4-(pyrazol-1-yl)benzene-1-sulfonic acid in which the pyrazole ring is substituted by methyl, (4-sulfophenyl)diazenyl and hydroxy groups at positions 3, 4, and 5 respectively. The disodium salt is the biological stain 'lissamine fast yellow'. It has a role as an allergen, a food colouring and a histological dye. It is a member of azobenzenes, a member of pyrazoles, a dichlorobenzene, a heteroaryl hydroxy compound and an arenesulfonic acid. It is a conjugate acid of a lissamine fast yellow(2-).	CC1=NN(C(=C1O)N=NC2=CC=C(C=C2)S(=O)(=O)[O-])C3=C(C=C(C=C3Cl)S(=O)(=O)[O-])Cl
71581204	The molecule is a 1-phosphatidyl-1D-myo-inositol in which the phosphatidyl acyl groups at positions 1 and 2 are specified as stearoyl and arachidonoyl respectively. It derives from an octadecanoic acid and an arachidonic acid. It is a conjugate acid of a 1-stearoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol 4-phosphate(3-).	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
5283833	The molecule is a 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.	C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
92145	The molecule is an androstanoid that is (5alpha)-androst-1-en-17beta-yl acetate substituted by an oxo group at position 3. It is a steroid ester, a 3-oxo-Delta(1) steroid and an androstanoid. It derives from a hydride of a 5alpha-androstane.	CC(=O)O[C@]1(CC[C@@H]2[C@@]1(C[C@@H]3[C@H]2CCC4=C3C=CC(=C4)O)C)C
136351794	The molecule is a 6-oxo monocarboxylic acid dianion that is the conjugate base of 2-hydroxy-6-(2-hydroxyphenyl)-6-oxo-cis,cis-hexa-2,4-dienoic acid with both hydroxy groups ionized. 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 and a conjugate acid of a 2-hydroxy-6-(2-oxidophenyl)-6-oxo-cis,cis-hexa-2,4-dienoate(3-).	C1=CC=C(C(=C1)C(=O)/C=C\C=C(/C(=O)[O-])\[O-])O
45266553	The molecule is an acyl-CoA(4-) obtained from the (S)-3-hydroxybutanoyl-CoA. It arises from deprotonation of the phosphate and diphosphate OH groups; major species at pH 7.3. It is a conjugate base of an (S)-3-hydroxybutanoyl-CoA.	C[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)O
71296212	The molecule is an organic tricyclic compound that is 1,3,4,5-tetrahydrobenzo[cd]indole which is substituted at position 4 by a methylamino group and at position 5 by a 3-hydroxy-2-methylprop-1-en-1-yl group (the 4R,5R,E diastereoisomer). It is a precursor of the tetracyclic ergolines agroclavine, elymoclavine and lysergic acid amide. It is an ergot alkaloid, a benzoindole, a secondary amino compound, a primary alcohol and an organic tricyclic compound. It is a conjugate base of a chanoclavine-I(1+).	C/C(=C\[C@H]1[C@@H](CC2=CNC3=CC=CC1=C23)[NH2+]C)/C=O
5460407	The molecule is an enantiomer of threonic acid, specifically L-threonic acid. It is a conjugate acid of L-threonate and has hydroxyl and carboxyl functional groups.	C([C@@H]([C@H](C(=O)O)O)O)O
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.	C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O)O
57339321	The molecule is a 3-oxo steroid and a zymosterol derivative, featuring carboxy-substitution at C-4 and an oxidized 3-hydroxy function to an oxo group. It is the conjugate base of 3-dehydro-4-carboxyzymosterol(1-), which forms upon deprotonation of the carboxy group at physiological pH.	C[C@H](CCC=C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4C(=O)[O-])O)C)C
91855404	The molecule is a glucooligosaccharide consisting of three alpha-D-glucopyranose residues joined in sequence by (1->4) glycosidic bonds. It is derived from maltotriose and has potential applications in medicine and food industries.	C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O)O)O
6993205	The molecule is a 2',3'-dideoxyribonucleoside monophosphate oxoanion obtained from 2',3'-dideoxythymidine monophosphate by deprotonation of the phosphate OH group; major species at pH 7.3. It has a role in DNA synthesis. It is a conjugate base of a ddTMP.	CC1=CN(C(=O)NC1=O)[C@H]2CC[C@H](O2)COP(=O)([O-])[O-]
52951747	The molecule is a homoflavonoid glycoside that is ophioglonol attached to beta-D-glucopyranosyl residues at positions 7 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.	C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
9153	The molecule is a member of the class of anthracenes that is anthracene with a phenyl group at position 2. It is a polyaromatic hydrocarbon and an anthracene derivative. It has potential applications in organic electronics due to its optoelectronic properties.	C1=CC2=C(C=CC3=C2C=CC=C3)C=C1
15842091	The molecule is a monocarboxylic acid that is oxoacetic acid substituted by a (2-ethyl-6-methylphenyl)(ethoxymethyl)amino group at position 2. It is a metabolite of the herbicide acetochlor. It has a role as a marine xenobiotic metabolite. It is a monocarboxylic acid, an ether and an aromatic amide.	CCC1=CC=CC(=C1N(COC)C(=O)C(=O)O)C
131801254	The molecule is a tetracyclic triterpenoid that is the ketone derivative of cucurbitadienol, containing a double bond between positions 9 and 11, and substituted by hydroxy and oxo groups at positions 1 and 3 respectively. It is a tetracyclic triterpenoid, a cyclic terpene ketone, and derives from a hydride of a cucurbitane.	C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@@]3([C@H]2C(=O)CC=C4[C@H]3CC[C@@H](C4(C)C)O)C)C)C
262	The molecule is a butanediol compound having hydroxy groups in the 1- and 3- positions. It has a role as a metabolite, a solvating agent, and a precursor for other organic compounds. It is a butanediol and a glycol. It derives from a hydride of a butane.	CC(O)CO
70678695	The molecule is a linear trisaccharide derivative that consists of alpha-L-fucose, beta-D-galactose and 6-sulfated D-glucose units connected in sequence by (1->2) and (1->4) links, respectively. It has a role as an epitope. It is an oligosaccharide sulfate and a trisaccharide derivative.	C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)COS(=O)(=O)O)CO)O)O)O)O)O
71491931	The molecule is a combination of two cobimetinib molecules and fumaric acid. Cobimetinib is an organic compound that acts as an inhibitor of mitogen-activated protein kinase and is used in combination with vemurafenib for the treatment of patients with unresectable or metastatic melanoma. It is a member of piperidines, a N-acylazetidine, a tertiary alcohol, an aromatic amine, a secondary amino compound, a difluorobenzene, and an organoiodine compound. Fumaric acid is an unsaturated dicarboxylic acid that has a role as a plant metabolite and an Escherichia coli metabolite. It is an alpha, beta-unsaturated monocarboxylic acid and an enoic acid.	C1CCN[C@@H](C1)C2(CN(C2)C(=O)C3=C(C(=C(C=C3)F)F)NC4=C(C=C(C=C4)I)F)O.C(=C/C(=O)O)\C(=O)O
70697724	The molecule is a quassinoid isolated from Simarouba glauca and has been shown to exhibit antimalarial, antileishmanial, and anticancer activities. It has a role as a metabolite, an antimalarial, an antileishmanial, and an antineoplastic agent. It is a delta-lactone, a cyclic ether, an enone, an organic heteropentacyclic compound, a quassinoid, a triol, an enoate ester, a methyl ester, and a secondary alpha-hydroxy ketone. It derives from a 3-methylbut-2-enoic acid.	C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)OC(=O)/C=C(\C)/C(C)C)(OC5)C(=O)OC)O)O)C)O
7824	The molecule is a fatty acid methyl ester derived from the formal condensation of hexanoic acid with methanol. It has a role as a metabolite. It is a fatty acid methyl ester and a hexanoate ester.	CCCCCC(=O)OC
6674	The molecule is a bile acid that is lithocholic acid carrying two additional oxo substituents at positions 3 and 12 and a carboxy group at position 24. It has a role as a bacterial metabolite. It is a bile acid, an oxo-3alpha-sterol, an oxo-12alpha-sterol, a monohydroxy-5beta-cholanic acid, a 7-oxo steroid, and a 3alpha-hydroxy steroid. It derives from lithocholic acid. It is the conjugate acid of a 3,7,12-trioxo-5beta-cholanate.	C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CCC(=O)C4)C)C
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.	C[N+](S)([S-](C(F)(Cl)Cl)C1=CC=CC=C1)C
45266517	The molecule is a monocarboxylic acid anion derivative of a cephamycin antibiotic bearing a (2E)-(phenoxycarbonyl)ethenyl group at the 3-position, formed by the deprotonation of cephradine. It has a role as an antibacterial drug. It is a conjugate base of a cephradine.	CC1=CN=C(N1)C2=C(N=C(S2)N3C(=O)[C@@H]4[C@@H]3C(=O)N4C(=O)[C@H](C(=O)[O-])[NH+](C)C)C
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.	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@H]2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)[O-])O)O)O)CCC5=CC(=O)CC[C@]35C
65679	The molecule is a thienopyrimidinecarboxamide having a 4-cyanophenyl group at the 2-amino position and a methyl ester at the carboxy position. It exhibits antiangiogenic, antineoplastic, and anti-inflammatory properties. It is a thienopyrimidine, a member of aminopyrimidines, a nitrile, an organosulfur heterocyclic compound, and an aromatic ether.	CN1C(=O)CN=CC(=O)S1(=O)=O.C2=NC=CC=C2
129626762	The molecule is a phosphatidylcholine 12:0 in which the acyl groups at positions 1 and 2 are specified as hexanoyl and pentanoyl respectively. It is a phosphatidylcholine 12:0, a hexanoate ester, and a pentanoate ester. It derives from a hexanoic acid and a pentanoic acid.	CCCCCCC(=O)O[C@H](COC(=O)CCCCC)COP(=O)([O-])OCC[N+](C)(C)C
9966861	The molecule is a hydroxyeicosatetraenoic acid that consists of 5Z,8Z,11Z,14E-eicosatetraenoic acid bearing a hydroxy substituent at position 15. It has a role as a human metabolite, an anti-inflammatory agent, and a mouse metabolite. It is a conjugate acid of a (5Z,8Z,11Z,14E)-15-HETE(1-).	CCCCCC(=O)/C=C/C=C\C/C=C\C/C=C\CCCC(C)O
46878496	The molecule is the organophosphate oxoanion of overall charge -4 formed from undecaprenyldiphospho-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine at pH 7.3. It is a conjugate base of an undecaprenyldiphospho-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine.	C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)[O-])C(=O)[O-])NC(=O)[C@@H](C)O[C@H]1[C@@H]([C@H](OC([C@@H]1NC(=O)C)OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)CO)O
1796510	The molecule is a piperidinemonocarboxylic acid that is piperidine in which one of the hydrogens at position 3 is substituted by a carboxylic acid group. It is a piperidinemonocarboxylic acid and a beta-amino acid.	C1C[C@H](CN1)C(=O)O
15558376	The molecule is a 3beta-hydroxy steroid, a 14beta-hydroxy steroid, a 16alpha-hydroxy steroid, a 5beta-hydroxy steroid, a member of cardenolides and a steroid aldehyde. It derives from a 5beta-cardanolide.	C[C@]12CC[C@H]3[C@H]([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)CC[C@]5([C@@]3(C[C@@H](C5)O)C=O)O
642376	The molecule is a member of the class of cyclopentanoids that is cyclopenta[def]isochromene featuring a double bond at position 6 and a methyl group at position 2. It has a role as a plant metabolite. It is a cyclopenta[def]isochromene and a gamma-butyrolactone.	CCCC\C=C\1/C2=CC=CC=C2C(=O)O1
5312802	The molecule is an (omega-1)-hydroxy fatty acid that is (2E)-nonadec-2-enoic acid in which the 8-pro-R hydrogen is replaced by a hydroxy group. It is a medium-chain fatty acid, an (omega-1)-hydroxy fatty acid, an alpha,beta-unsaturated monocarboxylic acid and a hydroxy monounsaturated fatty acid. It derives from a (2E)-2-nonadecenoic acid.	C[C@H](CCCCC/C=C/C(=O)O)O
572	The molecule is a phosphonic acid derivative consisting of a 3-aminopropyl group substituted at the nitrogen by a carbamoyl group. It is a partial agonist of GABAB receptors. The molecule has a role as a GABAB receptor agonist. It is a member of phosphonic acids, carbamates, and primary amines. It derives from a phosphonic acid. It is a tautomer of (3-(carbamoylamino)propyl)phosphonic acid zwitterion.	CCCP(=O)(O)N(O)C=O
10052850	The molecule is a fatty acid derivative isolated from the fermentation broth of Alcaligenes sp. YL-02632S. It is an antibiotic with antibacterial activity. It has a role as an 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.	CC(C/C=C/C=C\CCC(=C)CC(C)C/C(=C/C(=O)O)/C)CC(=O)CC(CNC(=O)C(C)C(C)OC(=O)N)O
716315	The molecule is a 4-fluorophenylalanine that has L-configuration. It is a 4-fluorophenylalanine and a L-phenylalanine derivative. It is an enantiomer of a 4-fluoro-D-phenylalanine.	C1=CC(=C(C=C1)F)C[C@@H](C(=O)O)N
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.	CC1=C(C(=C(C=C1O)OC)O)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C
12407	The molecule is an alkane consisting of an unbranched chain of 25 carbon atoms. It has a role as a semiochemical and a plant metabolite.	CCCCCCCCCCCCCCCCCCCCCCCCCC
5312827	The molecule is an (omega-1)-hydroxy fatty acid that is heptanoic acid in which the 6-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 heptanoic acid.	C[C@H](CCCCCCC(=O)O)O
6161490	The molecule is a pentadecenoic acid featuring a cis- double bond at position 4. It has potential functions as a plant metabolite.	CCCCCCCCC/C=C/CCCCCCCC(=O)O
9576089	The molecule is an S-hydrocarbyl-L-cysteine that is L-cysteine in which the hydrogen attached to the sulphur is replaced by an S-oxide group. It is a sulfoxide, has a role as an antioxidant, a molecular probe, an antifungal agent, a plant metabolite, and an anti-inflammatory agent. It is a tautomer of a S-allyl-L-cysteine zwitterion and an S-oxide-containing compound.	CC(=O)N[C@@H](C[S@@](=O)CC=C)C(=O)O
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.	C1=CC(=C(C=C1O)O)C2=COC3=C(C2=O)C=CC(=C3)O[O-]
91828241	The molecule is an amino oligosaccharide (dodecasaccharide) consisting of two tetrasaccharide units, each consisting of two beta-D-galactose residues, one N-acetyl-beta-D-glucosamine residue and one alpha-L-mannose residue linked in sequence (1->4), (1->4) and (1->2), linked (1->2) and (1->6) to the mannose residue of an amino trisaccharide comprising beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-D-glucosamine residues all linked (1->4), and to the reducing-end N-acetyl-D-glucosamine residue of which is also linked (1->6) an alpha-L-fucosyl residue. It is an amino oligosaccharide and a glucosamine oligosaccharide.	C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)NC(=O)C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@@H](O5)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)NC(=O)C)O[C@@H]7[C@H](O[C@H]([C@@H]([C@H]7O)O)CO)CO)O)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@H]([C@@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O)O
5460862	The molecule is an amino acid cation with the amino group of glutamine carrying a positive charge due to protonation. It has a role as a fundamental metabolite and is a conjugate acid of glutamine. It is a conjugate base of a glutaminium.	C(CC(=O)N)[NH3+]C(C(=O)O)N
66643700	The molecule is a tyrosine derivative where the amino group is substituted by a sulfoxy group. It is a tyrosine derivative, a member of phenols and a non-proteinogenic alpha-amino acid with sulfonation on the side chain.	C1=CC(=CC=C1C[C@@H](C(=O)O)NS(=O)(=O)O)O
192372	The molecule is an abietane diterpenoid with formula C20H24O3, originally isolated from plants of the family Cupressaceae. 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.	CC(C)C1=CC(=C2C(=C1OC)CC[C@H]3[C@]2(CCC(=O)[C@]([C@@H]3C)(C)C)C)O
227	The molecule is an aminobenzoic acid that is the conjugate base of anthranilic acid, obtained by deprotonation of the carboxy group. It has a role as a human metabolite, a mouse metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an anthranilic acid.	C1=CC=C(C(=C1)N)C(=O)O
6857436	The molecule is a chromenol that is chromane-6-ol substituted by a methyl group at position 2 and a prenylated farnesyl chain at position 2. It has been isolated from Balanophora japonica and Juglans regia and is an important intermediate in the biosynthesis of diverse terpenoids and natural products. It has a role as a plant metabolite.	CC1=CC(=CC2=C1O[C@](CC2)(C)CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)O
10747577	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-).	[C@@H]1([C@H](C([C@H]([C@@H](C1OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O
6119	The molecule is an alpha-amino acid that consists of a 2-methylpropanoic acid bearing an amino substituent at position 2. It has a role as a fundamental metabolite. It derives from a 2-methylpropanoic acid. It is a conjugate base of a 2-methylalaninium. It is a conjugate acid of a 2-methylalaninate. It is a tautomer of a 2-methylalanine zwitterion.	CC1=C(C(=O)NC(=O)N1)C
176947	The molecule is a monocarboxylic acid derivative that is the 3,4-dichlorophenyl derivative of malonic acid. It derives from a malonate and has a role as a herbicide. It is a conjugate acid of a 3,4-dichlorophenylmalonate known as N-(3,4-dichlorophenyl)malonamic acid arising from deprotonation of the carboxy group.	C1=CC(=C(C=C1NC(=O)CC(=O)O)Cl)Cl
13918522	The molecule is a pentacyclic diterpenoid with formula C31H52O2, originally isolated from the leaves of Tripterygium hypoglaucum. It has a role as a plant metabolite. It is an ether, a pentacyclic triterpenoid and a secondary alcohol. It derives from a hydride of an oleanane.	C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)O)C)C)(C)C)O
11029802	The molecule is a non-proteinogenic alpha-amino acid that is adamantane-1-carboxylic acid substituted by an amino group at position 1. It has a role as a plant metabolite. It derives from an amantadine. It is a tautomer of an amantadine zwitterion.	CC1(C(=O)O)C(C1)N
4149208	The molecule is a dodecanoic acid anion obtained by the removal of a proton from the carboxy group of dodecanoic acid (lauric acid). It has a role as a human metabolite and a bacterial metabolite. It is a medium-chain fatty acid anion and a straight-chain saturated fatty acid anion. It is a conjugate base of a dodecanoic acid.	CCCCCCCCCCCC(=O)[O-]
6436604	The molecule is a member of the class of triazoles that is 4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol substituted at position 1 by a 4-chlorophenyl group. It is a fungicide and plant growth regulator used to control various fungal diseases. It has a role as an antifungal agrochemical, an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor, and a plant growth retardant. It is a chlorobenzene, an olefinic compound, a secondary alcohol and a member of triazoles.	CC(C)(C)C(=C(CN1C=NC=N1)O)C2=CC=C(C=C2)Cl
121232639	The molecule is a beta-D-glucosyl-(1<->1')-N-acylsphinganine in which the acyl group specified is (15Z)-tetracosenoyl. It has a role as a mouse metabolite. It derives from a (15Z)-tetracosenoic acid.	CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)O
161359	The molecule is a tryptamine alkaloid that is N,N-dimethyltryptamine carrying an additional phosphoryloxy substituent at position 4. The major hallucinogenic alkaloid isolated from Psilocybe mushrooms (also known as Teonanacatl or "magic mushrooms"). It has a role as a hallucinogen, a fungal metabolite, a prodrug and a serotonergic agonist. It is a tryptamine alkaloid, a tertiary amino compound and an organic phosphate. It derives from a psilocin. It is a conjugate acid of a psilocybin(1-).	CNCCC1=CNC2=C1C(=CC=C2)OP(=O)(O)O
51351663	The molecule is a 3-oxobutan-1-olate ester having a 1-(4-methylbenzenesulfonyloxy)ethyl group at the 3-position and two methyl substituents at the 5-position. It is an organosulfate compound, a butan-4-olide, and a substituted benzenesulfonate.	CC1(CC(C(=O)O1)CCOS(=O)(=O)C2=CC=C(C=C2)S(=O)(=O)C)C
25034673	The molecule is a member of the class of xanthones that is 9H-xanthen-9-one substituted by a hydroxy group at position 1, a methyl group at position 8 and methoxy groups at positions 3 and 6. 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.	COC1=CC(=C2C(=C1)OC3=C(C2=O)C(=C(C=C3)O)C)O
121232669	The molecule is an N-acyl-L-alpha-amino acid anion that is the conjugate base of N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]glycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]glycine.	CCCCC/C=C\C[C@@H](/C=C/C=C\C/C=C\CCCC(=O)NCC(=O)[O-])OO
5280551	The molecule is a 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-).	COC1=CC(=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O)O
122164823	The molecule is a glycolipid derivative that consists of a 3-O-sulfo-beta-D-galactopyranose moiety attached to a glycerol backbone, which is further esterified with a pentyl chain. It has a role as an epitope. It is a glycolipid derivative and an oligosaccharide sulfate.	CCCCCOC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)OS(=O)(=O)O)O)O
45480569	The molecule is a branched amino tetrasaccharide consisting of 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.	C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@@H]4[C@H]([C@H]([C@H]([C@@H](O4)O)O)O)CO)CO)O)NC(=O)C)O)O)O)O
5281758	The molecule is a phenylpropanoid compound with a methoxylated benzene ring at positions 3, 4, and 5. The molecule features a double bond with trans-configuration between the two carbon atoms in the propene function. It is a member of the methoxybenzene and phenylpropanoid family, and it derives from a cinnamyl alcohol.	C=CCc1c(OC)cc(OC)c(OC)c1
25246220	The molecule is a dianion of UDP-L-arabinose resulting from deprotonation of the diphosphate OH groups. It is a nucleotide-sugar oxoanion and a conjugate base of UDP-L-arabinose. It has a role as a human metabolite.	C1[C@@H]([C@@H]([C@H]([C@H](O1)COP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)O)O)O
9547521	The molecule is a hydroxycalciol that is calciol with an additional hydroxy group at 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.	C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H]([C@H]([C@@H](C3=C)O)O)O)COC(=O)C
9931715	The molecule is a butan-4-olide carrying hydroxy, methoxy, benzodioxole, and lignan structures. It has a role as a plant metabolite. It is a member of methoxybenzenes, a member of benzodioxoles, a lignan, and a butan-4-olide.	C[C@H]1[C@@H](C(=O)O1)C2=CC3=C(C=C2)OCO3
44256593	The molecule is a carnitine ester in which both the acyl groups are specified as palmitoyl. It has a role as a human metabolite. It is an O-hexadecanoyl-L-carnitine and a saturated fatty acyl L-carnitine.	C[N+](C)(C)C[C@H](CC(=O)[O-])OC(=O)CCCCCCCCCCCCCCC(=O)O
138756230	The molecule is a branched polysaccharide consisting of several D-glucopyranose and D-mannopyranose units connected through various glycosidic linkages. In addition, it contains a triethylamine group and an azide group, which suggests potential applications in chemical conjugation or bioorthogonal chemistry.	NCCCCCCCOC(=O)[C@@H]1[C@H]([C@@H]([C@H](O1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O]O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O
132274128	The molecule is a linear amino dodecasaccharide consisting of alternating N-acetyl-beta-D-glucosamine and beta-D-galactose residues linked sequentially through (1->4) and (1->6) glycosidic linkages, having an N-acetyl-alpha-neuraminyl residue attached at the 3-position of the final galactose unit and an N-acetyl-beta-D-glucosamine residue attached at the 4-position of the final galactose unit. It is an amino dodecasaccharide and a glucosamine oligosaccharide.	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@]1(C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)CO)O)C(=O)O)O)O)O)NC(=O)C)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)NC(=O)C)O)O)O)NC(=O)C)O
4075158	The molecule is a straight-chain saturated fatty acid anion that is the conjugate base of palmitic acid, arising from deprotonation of the carboxy group. It has a role as a human metabolite and a mouse metabolite. It is a long-chain fatty acid anion and a straight-chain saturated fatty acid anion. It is a conjugate base of a hexadecanoic acid.	CCCCCCCCCCCCCC(=O)[O-]
309	The molecule is a tricarboxylic acid compound consisting of a cyclohexane ring where one carbon is replaced by a carboxyl group, and two other carbons are substituted by carboxyl groups. It has a 1,2,4-tricarboxylic acid moiety and is a conjugate acid of a cyclopentane-1,2,4-tricarboxylate(3-).	C(C(C(=O)O)C(=O)O)=C/C(=O)O
17592	The molecule is a carbamate ester. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a carbamate insecticide, an acaricide and an agrochemical. It derives from a methylcarbamic acid and a m-cresol.	CC1=C(C(=C(C(=C1)C)OC(=O)NC)C)C
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)-2,4,6-trimethyloctadec-2-enoic acid. It is a sulfoglycolipid and a polyacyl alpha,alpha-trehalose derivative. It derives from an alpha,alpha-trehalose.	CCCCCCCC(=O)O[C@H]1[C@@H]([C@H](O[C@@H]([C@@H]1OC(=O)CCC[C@H](C)C[C@H](C)C[C@H](C)/C=C(\C)/C)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)CO)O)O)OS(=O)(=O)O)CO)O
91858192	The molecule is an amino trisaccharide that is D-galactopyranose in which the hydroxy groups at positions 2 and 3 have been converted into the corresponding alpha-D-glucopyranosyl and 2-acetamido-2-deoxy-alpha-D-glucopyranosyl derivatives, respectively. It is an amino trisaccharide and a member of acetamides.	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)NC(=O)C)O)CO)CO)O)O
900	The molecule is a N-acetyl-D-hexosamine 1-phosphate where the anomeric centre is in its alpha-configuration. It has a role in cellular metabolism and is a conjugate acid of N-acetyl-D-hexosamine 1-phosphate.	CC(=O)N[C@H]1[C@H]([C@@H]([C@H](OC1OP(=O)(O)O)CO)O)O
50897	The molecule is a butyl 2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate, a racemate composed of R and S enantiomers. It is the ester form of the herbicide fluazifop-P-butyl, used for controlling grass weeds in various broad-leaved crops. The molecule has a racemic center, and is an organofluorine compound, a member of pyridines, and an aromatic ether. It derives from a fluazifop-P and a rac-1-butanol.	CCCCOCC(=O)C(C)OC1=CC=C(C=C1)OC2=NC=C(C=C2)C(F)(F)F
5283662	The molecule is a 3beta-sterol having a 5alpha-ergostane skeleton with a methylidene group at C-24 and double bonds at the C-8 and C-24(28) positions. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a hydride of a 5alpha-ergostane.	C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC=C4[C@@]3(CC[C@H](C4)O)C)C
5375048	The molecule is a monocarboxylic acid that is 3-indoleacrylic acid, characterized by the presence of an indole ring and a (E)-propenoic acid moiety. It is a conjugate acid of (E)-3-(indol-3-yl)acrylate. It has a role as a bacterial metabolite and a plant metabolite.	C1=CC=C2C(=C1)C=C(N2)\C=C/C(=O)O
439436	The molecule is an N-methyl derivative of ethanolamine phosphate, a primary amine compound with a protonated amino group. It has a role as a human metabolite and a mouse metabolite. It is a conjugate acid of a N-methylethanolamine phosphate(1-).	CNCCOP(=O)(O)O
5282409	The molecule consists of two parts, one is an organochlorine compound that is 2-(4-chlorobenzyl)pyridine in which one of the benzylic hydrogens is substituted by 2-(dimethylamino)ethoxy group, having potential antihistaminic properties. The other part is a dicarboxylic acid containing an alkene group, possibly used as a linker or in the formation of metal complexes. The overall molecule may exhibit potential pharmaceutical properties. It is a member of pyridines, a tertiary amino compound, and a member of monochlorobenzenes.	CN(C)[C@@H](CCC(=O)O)C1=CC=CC=C1C2=CC=CC=N2.C(=C\C(=O)O)\C(=O)O
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).	C[C@H](CCCC(C)(C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)[C@H]2CC[C@@H]\3[C@@]2(CCC/C3=C\C=C/4\C[C@H](C[C@@H](C4=C)O)O)C
92827	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.	C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]4(C(=O)C)O)C
86289836	The molecule is an (omega-1)-hydroxy fatty acid that is (15R)-15-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 (15R)-15-hydroxypentadecanoic acid.	C[C@H](CCCCCCCCCCCCC[C@H](CC(=O)O)O)O
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.	C[C@@H]1C2=NC(=C(O2)C)C(=O)N[C@@H](C3=NC(=CS3)C(=O)N[C@@H](C4=NC(=CS4)C(=O)N1)C(C)C)C
25244784	The molecule is an icosahexaenoate that has six conjugated double bonds at positions 5, 7, 9, 11, 13, and 15. It is the conjugate base of (5Z,7Z,9Z,11Z,13Z,15Z)-icosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (5Z,7Z,9Z,11Z,13Z,15Z)-icosahexaenoic acid.	CC/C=C\\C/C=C\\C/C=C\\C(C\C=C\C\C=C\CCCC(=O)[O-])
10473054	The molecule is a carbopolycyclic compound that is 3,4-dihydrotetraphene-1,7,12(2H)-trione substituted by hydroxy groups at positions 5 and 6 and a methoxy group at position 8 as well as an ethyl group at position 3 (the S stereoisomer). It is a polyphenol, a carbopolycyclic compound and a member of p-quinones.	CC[C@H]1CC2=CC(=C3C(=C2C(=O)C1)C(=O)C4=C(C3=O)C(=CC=C4)O)O
11339376	The molecule is a hydroxypolyether that is the monomethyl ether derivative of octaethylene glycol. It has a role as a human metabolite and a solvent. It derives from an octaethylene glycol.	COCCOCCOCCOCCOCCOCCOCCOCCOCCO
148386	The molecule is a phthalic acid monoester formed by the formal condensation of one carboxy group of phthalic acid with the hydroxy group of 2-ethylhexanoic acid. It is a dicarboxylic acid and a phthalic acid monoester.	CCCCCC(CC(=O)O)COC(=O)C1=CC=CC=C1C(=O)O
50906608	The molecule is a 6-deoxysugar consisting of a methyl group at position 2 and a 3-hydroxy-3-methylbutanamido group at position 4. It is an amino sugar and a hexopyranose derivative that derives from a D-galactopyranose.	C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC)O)NC(=O)CC(C)(C)O)O
3246853	The molecule is a member of the class of prostaglandins E2 that is 15-oxo-prostaglandin E2 in which the methyl group has been oxidised to the corresponding carboxylic acid, it also possesses an additional carboxy group, and the double bond at positions 13-14 has been reduced to a single bond. It has a role as a metabolite. It is a prostaglandins E2, a cyclic ketone, a secondary alcohol, and an oxo dicarboxylic acid. It derives from a 15-oxoprostaglandin E2.	C1[C@H]([C@@H]([C@@H](C1=O)CCC(=O)O)CCC(=O)C/C=C\CCCC(=O)O)O
71464674	The molecule is a tetrapeptide composed of L-aspartic acid, L-glutamic acid, and two L-valine units joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-aspartic acid, a L-glutamic acid and a L-valine.	CC(C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)[C@H](CC(=O)O)N
56601862	The molecule is a triterpenoid saponin that is (3beta)-3-hydroxy-13,28-epoxyoleanan-16-one attached to a tetrasaccharide residue at position 3 via a glycosidic linkage. Isolated from the aerial parts of Lysimachia clethroides, it exhibits antineoplastic activity. It has a role as an antineoplastic agent and a plant metabolite. It is a cyclic ether, a cyclic terpene ketone, a hexacyclic triterpenoid, a tetrasaccharide derivative and a triterpenoid saponin. It derives from a hydride of an oleanane.	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H]([C@H](CO2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O[C@H]4CC[C@@]5([C@H]6CC[C@@]78[C@@H]9CC(CC[C@]9(CO7)[C@@H](C[C@]8([C@@]6(CC[C@H]5C4(C)C)C)C)O)(C)C)C)CO)O)O)O)O)CCCC(O)=O
91666374	The molecule is a CDP-diacylglycerol in which the phosphatidyl acyl groups at positions 1 and 2 are specified as stearoyl and arachidonoyl respectively. It has a role as a human metabolite. It is a conjugate base of a CDP-1-stearoyl-2-arachidonoyl-sn-glycerol.	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
25217850	The molecule is a tripeptide composed of L-aspartic acid, L-glutamine, and L-arginine residues joined in sequence by peptide linkages. It has a role as a metabolite and derives from a L-aspartic acid, a L-glutamine, and a L-arginine.	C(CC(=O)N)[C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)N
11236201	The molecule is a 3-[2-chloro-4-(methylsulfonyl)benzoyl]-4-(phenylthio)bicyclo[3.2.1]oct-3-en-2-one that has (1R,5S) configuration. The proherbicide benzobicyclon is a racemate consisting of equimolar amounts of this compound and its enantiomer. It is an enantiomer of a (1S,5R)-benzobicyclon.	CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2=C3CCC(SC3)C2=O)Cl
46907870	The molecule is a phosphatidylcholine 30:0 in which the acyl groups specified at positions 1 and 2 are hexadecanoyl and tetradecanoyl respectively. It derives from a hexadecanoic acid and a tetradecanoic acid.	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC(=O)O
10241	The molecule is a member of the class of fluorenones that is 9H-fluorene which is substituted by an oxo group at position 9. It is a polycyclic arene and an ortho-fused tricyclic hydrocarbon. It exhibits fluorescence and has a role as a fluorophore.	C1=CC=C2C(=C1)C3=C(C2=O)C=CC=C3
53262299	The molecule is a UDP-N-acetyl-alpha-D-mannosaminouronic acid having a carboxy and diphosphate OH groups at its interior positions. It is a cation in its conjugate base form and a derivative of an UDP-N-acetyl-beta-D-mannosaminouronic acid.	C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)C(=O)[O-])O)O[NH3+]
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.	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O)O
5364778	The molecule is a fatty acid ethyl ester obtained from the condensation of an unsaturated carboxylic acid containing a double bond between C-2 and C-3 with ethanol. It plays a role as a metabolite and derives from an (E)-pent-2-enoic acid.	CC/C=C/C(=O)OCC
70679223	The molecule is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 28 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.	CCCCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O)O
102571772	The molecule is a docosanoid anion that is the conjugate base of 14(S)-hydroxy-(7Z,10Z,12E,16Z,19Z)-docosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy polyunsaturated fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a 14(S)-hydroxy-(7Z,10Z,12E,16Z,19Z)-docosapentaenoic acid.	CC/C=C\C/C=C\C=C\C[C@@H](C/C=C\C/C=C\CCCCCC(=O)[O-])O
19099096	The molecule is a wax ester obtained by the formal condensation of palmityl alcohol with stearic acid. It is a wax ester and an octadecanoate ester. It derives from a hexadecan-1-ol.	CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCC
441490	The molecule is a methyl ketone that is eicosane in which the methylene hydrogens at position 2 are replaced by an oxo group. It has a role as a biomarker and a metabolite. It derives from a hydride of an eicosane.	CCCCCCCCCC(=O)CCCCCCCCCCCCCCCCCCCC
10507084	The molecule is a disaccharide sulfate derivative that consists of 6-sulfated alpha-D-glucose with a 6-sulfated beta-D-glucosyl residue attached at position 1. It has a role in sulfation. It is an oligosaccharide sulfate and a disaccharide derivative.	COS(=O)(=O)O[C@H]1[C@@H]([C@H]([C@H](O[C@@H]([C@H]1O)COS(=O)(=O)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)OS(=O)(=O)O)O)O)OS(=O)(=O)O)O
70788977	The molecule is an amino trisaccharide comprising N-acetyl-alpha-neuraminic acid, beta-D-galactose, and 6-O-sulfo-N-acetyl-beta-D-glucosamine residues linked sequentially (2->3) and (1->4). It has a role as an epitope and is a glucosamine oligosaccharide, an amino trisaccharide, and an oligosaccharide sulfate.	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1[C@@H]([C@@H](CO)O)O)C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O)CO)COS(=O)(=O)O)O)O)O
14647435	The molecule is a branched amino pentasaccharide consisting of a linear sequence of two alpha-sialyl residues, a beta-D-galactosyl residue and an N-acetyl-beta-D-glucosamine residue linked respectively (2->8), (2->8) and (1->4), to the galactosyl residue of which is also linked (1->4) an N-acetyl-beta-D-glucosaminyl residue. It is the carbohydrate portion of ganglioside 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.	CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O[C@@]2(C[C@@H]([C@H]([C@@H](O2)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)(C(=O)O)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@@H]3O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)NC(=O)C)CO)O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5O)O)O)CO)O)O
24889972	The molecule is a tripeptide formed from L-aspartic acid, L-lysine and L-tyrosine residues. It has a role as a metabolite. It derives from a L-aspartic acid, a L-lysine and a L-tyrosine.	N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O
25058784	The molecule is a chondramide that is chondramide C in which the hydrogen at position 2 of the indole moiety is replaced by a chlorine. 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. It derives from a chondramide C.	C[C@H]1C/C(=C/[C@H]([C@H](OC(=O)[C@H]([C@@H](NC(=O)[C@H](N(C(=O)[C@@H](NC1=O)C)C)CC2=CNC3=CC=CC=C32)C4=CC=C(C=C4)O)OC)C)C)/C
5460350	The molecule is a hydroxy monocarboxylic acid anion that is the conjugate base of a dihydroxyphenylacetic acid having the two hydroxy substituents at the 3- and 4-positions. It has a role as a human metabolite. It is a conjugate base of a dihydroxyphenylacetic acid and a member of catechols. It derives from a phenylacetic acid.	C1=CC(=C(C=C1CC(=O)[O-])O)O
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+).	COC(=O)C1=CO[C@H]([C@@H]([C@@H]1C[C@H]2C3=CC(=C(C=C3CC[NH2+]2)O)O)C=C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
72193705	The molecule is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosaheptaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosaheptaenoyl-CoA.	CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
25201364	The molecule is a kaempferol O-glucoside in which a glucosyl residue is attached at position 3 of kaempferol via a beta-glycosidic linkage. It has a role as a metabolite and a radical scavenger. It is a kaempferol O-glucoside, a monosaccharide derivative, a trihydroxyflavone and a beta-D-glucoside. It derives from a kaempferol. It is a conjugate acid of a kaempferol 3-O-beta-D-glucoside(1-)	C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)[O-])O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
4478249	The molecule is a member of the class of 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.	C1COCCN1CCS(=O)(=O)O
439357	The molecule is a glucan composed of unbranched chains of D-glucopyranose residues in alpha(1->4) glycosidic linkage. The number of repeated glucose subunits (n) is usually in the range of 300 to 3000, but can be many thousands. One of the two components of starch (the other, 70-80%, being amylopectin). Cf. linear maltodextrin, in which the chain length is typically between 3 and 17 glucose units. It has a role as a plant metabolite, an Escherichia coli metabolite and a mouse metabolite.	C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O)O
3083016	The molecule is an oligopeptide comprising of nine amino acids with sequence L-Ile-L-Ala-L-Arg-L-Arg-L-His-L-Pro-L-Tyr-L-Phe. 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+).	CC(C)C[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC[NH+]=C(N)N)C(=O)N[C@@H](CCC[NH+]=C(N)N)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)O)N
439460	The molecule is a proton-exchange tautomer of 3-hydroxy-N(6),N(6),N(6)-trimethyl-L-lysine having an anionic carboxy group and a protonated amino group. It is a tautomer of a 3-hydroxy-N(6),N(6),N(6)-trimethyl-L-lysine.	C[N+](C)(C)CCCC([C@@H](C(=O)O)[NH3+])O
91859299	The molecule is a glycosylglucose consisting of beta-L-fucopyranose and alpha-D-glucopyranose residues joined in sequence by a (1->4) glycosidic bond. It derives from a beta-L-fucose and an alpha-D-glucose.	C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@@H]2O)O)O)CO)O)O)O
65728	The molecule is a cholestanoid that is 5alpha-cholestane substituted by a beta-hydroxy group at position 3. It has a role as a human metabolite and a mouse metabolite. It is a 3beta-sterol and a cholestanoid. It derives from a hydride of a 5alpha-cholestane.	C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C
447715	The molecule is a steroid acid that is the hydroxy epimer of cholic acid, bearing hydroxy substituents at positions 3alpha, 7beta and 12alpha. It has a role as a human metabolite, a 7alpha-hydroxysteroid dehydrogenase inhibitor, and an antimicrobial agent. It is a bile acid, a C24-steroid, a 3alpha-hydroxy steroid, a 7beta-hydroxy steroid, and a 12alpha-hydroxy steroid. It is a conjugate acid of hyodeoxycholate.	CC[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@@H](C4)O)C)O)C
656671	The molecule is an inorganic sodium salt that is the disodium salt of peroxodisulfate. It is a strong oxidizing agent used as a bleaching agent, in electroplating, and in water treatment. It contains a Peroxodisulfate(2-).	O=S(=O)[O-].[Na+].[Na+]
4711697	The molecule is a hydroxamic acid obtained by formal condensation of the carboxy group of indometacin with the amino group of hydroxylamine. It has a role as a non-steroidal anti-inflammatory drug, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor and a non-narcotic analgesic. It is an organochlorine compound, a N-acylindole, an aromatic ether and a hydroxamic acid. It derives from an indometacin.	C1(=CC2=C(C=C1OC)C(=CN2)CC(=O)O)C(=O)C3=CC=C(C=C3)Cl
52921608	The molecule is a glycosyl alditol consisting of galactitol having a beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl group attached at the 6-position. It derives from a galactitol.	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)O)O)O)CO)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O
71464583	The molecule is a dipeptide that consists of an L-glutamic acid and an L-arginine residue linked by a peptide bond. It has a role as a mouse metabolite and an Escherichia coli metabolite. It is a dipeptide, a member of 1,2-benzoquinones, and an L-glutamic acid derivative.	C([C@@]1([C@@H](CCN)O1)C(=O)C2=CC(=O)C(=O)C=C2)C[C@@H](C(=O)O)N
5280533	The molecule is 2-isopropylmaleic acid, a dicarboxylic acid with isopropyl group and a double bond in the maleic acid structure. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate acid of a 2-isopropylmaleate(2-).	CC(C)C(=C\C(=O)O)\C(=O)O
53714398	The molecule is a serinyl ester obtained by formal condensation of the carboxy group of L-serine with the 3'-hydroxy group of AMP. It has a role as a Mycoplasma genitalium metabolite. It is an adenosine 5'-phosphate, a serinyl ester, and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate.	C[C@@H](CO)(C(=O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N2C=NC3=C(N=CN=C32)N)COP(=O)(O)O)N
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.	C1=CC(=C2C(=C1)C(=O)C3=C(C2=O)C=CC(=C3)O)O
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.	C(=O)(N)NC(N)=O
69435	The molecule is an alpha-amino acid that is butanoic acid substituted by an amino group at position 2 and a hydroxy group at position 3. It belongs to aliphatic L-alpha-amino acids and has a role as a plant metabolite, a Saccharomyces cerevisiae metabolite, and an Escherichia coli metabolite. It is an enantiomer of D-threonine and a tautomer of L-threonine zwitterion.	C[C@@H]([C@H](C(=O)O)N)O
11966252	The molecule is a dicarboxylic acid halide with a chlorine atom at position 2 and a 4-oxohex-3-ene structure. The two carboxylic acid groups are at positions 1 and 5. It is a bifunctional molecule with both acidic and electrophilic sites.	C(C(=O)O)C(=C(Cl)/C(=O)C(C(=O)O)Cl)\C=O
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.	CCC(CC)[C@@H]([C@H]1[C@@H](C[C@@H]([C@H]1O)C(=O)O)N=C(N)N)NC(=O)C.O.O.O
85782	The molecule is a hydroxy monocarboxylic acid anion that is the conjugate base of 3,4-dihydroxymandelic acid. It has a role as a human metabolite. It is a conjugate base of a 3,4-dihydroxymandelic acid.	C1=CC(=C(C=C1C(C(=O)O)O)O)O
44567151	The molecule is a tetracyclic triterpenoid that is a dammarane derivative in which the four methyl groups at positions 18 and 19 are replaced by olefins at positions 18(12) and 19(11). It is a tetracyclic triterpenoid and a secondary alcohol. It derives from a hydride of a dammarane.	CC1=CC[C@@H]2[C@@]([C@H]1C[C@H]([C@]2(C)CCC(=O)O)C)(C)CCC(=O)O)C
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.	CC1(CCCC2=C1C=CC(=C2)NC(=O)C3=CC=C(C=C3)C(=O)O)C(=O)NC4=CC=C(C=C4)C(=O)O
3330960	The molecule is a choline phosphate anion that exists as a major species at a physiological pH of 7.3 and is a derivative of choline with an anionic phosphate group. It has a role as an epitope, a hapten, a human metabolite, a mouse metabolite, and an allergen. It is a conjugate base of choline phosphate.	C[N+](C)(C)CCOP(=O)([O-])[O-]
53952360	The molecule is an organosulfur compound consisting of a toluene sulfonate ester with a 4-hydroxyphenyl substituent at the alkyl position. It can serve as a phenol protecting group and is used as an intermediate in the synthesis of various organic compounds, including pharmaceuticals and agrochemicals. It features a sulfonate ester functionality as well as two hydroxyphenyl groups.	C1=CC(=CC=C1CS(=O)(=O)C2=CC=C(C=C2)O)O
21117695	The molecule is a steroid sulfate obtained by the formal condensation of hydroxy group at position 21 of cortisol with sulfuric acid. It has a role as a human metabolite. It is a steroid sulfate, an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid, a 20-oxo steroid, a 3-oxo-Delta(4) steroid, a tertiary alpha-hydroxy ketone and a cortisol ester. It is a conjugate acid of a cortisol 21-sulfate(1-).	C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)COS(=O)(=O)[O-])O)C)O
52923465	The molecule is a phosphatidylcholine 40:0 in which the acyl groups at positions 1 and 2 are specified as docosanoyl and octadecanoyl respectively. It derives from a docosanoic acid and an octadecanoic acid.	CCCCCCCCCCCCCCCCCCCC=(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
164950	The molecule is a quinoline alkaloid that is furo[2,3-b]quinoline core with a methoxy substituent at position 1, a hydroxy substituent at position 8, and an oxo-substituted pyran ring fused to the central heterocycle at the 2 and 3 positions. It has a role as a plant metabolite. It is a quinoline alkaloid, an aromatic ether, and a furoquinoline.	COC1=CC(=C(C2=C1C(=C3C=COC3=N2)O)OC)O
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.	C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2OC3=C([O+]=C4C=C(C=C(C4=C3)O)O)C5=CC(=C(C=C5)O)O)CO)O)O)O)O)O
8189	The molecule is a tetraether and a polyether that is an isomer of diethylene glycol tetramethyl ether, featuring four methoxy groups attached to the middle carbon atoms of the ether chain. It has a role as a solvent and is used in industrial applications. It derives from a diethylene glycol.	CCOCCOCCOCCOCC
5283265	The molecule is a long-chain fatty alcohol that is pentadecan-1-ol bearing a methyl substituent at position 14. It is a long-chain primary fatty alcohol and a fatty alcohol 16:0.	CC(C)CCCCCCCCCCCCO
71464690	The molecule is a dipeptide composed of an L-alanyl unit and an L-cysteine joined by a peptide linkage. It has a role as a metabolite. It derives from an L-alanine and an L-cysteine.	C[C@@H](C(=O)N[C@@H](CS)C(=O)NCC(=O)O)N
70678600	The molecule is an inositol phosphomannosylinositol phosphoceramide compound having an inositol 1-phosphoryl group linked to the mannose residue (at the 6-position) and a hexacosanoyl group amide-linked to a C18 sphinganine base, with no hydroxylation at C-4 of the long-chain base and hydroxylation at C2 of the C26 very-long-chain fatty acid. It derives from a Man-1-2-Ins-1-P-Cer(d18:0/2-OH-26:0).	CCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)COP(=O)(O)OC3[C@@H]([C@H](C([C@H]([C@H]3O)O)O)O)O)O)O)O)O)O)O)[C@@H](CCCCCCCCCCCCCCC)O)O
443879	The molecule is a monoalkylphenol, an amine, and an alkyl ether with a secondary amino group that contains a chiral center. The secondary amine is connected to a tertiary carbon with two methyl groups, and the monoalkylphenol has a hydroxy group adjacent to the aromatic ring.	CC1=CC=C(C=C1)OC2(CCN(CC2)C)C
86583455	The molecule is a hydroxy fatty acid that is the 2-hydroxy derivative of (13Z,16Z,19Z,22Z,25Z)-tricontapentaenoic acid. It is a 2-hydroxy fatty acid, a hydroxy polyunsaturated fatty acid and an ultra-long-chain fatty acid. It derives from a (13Z,16Z,19Z,22Z,25Z)-tricontapentaenoic acid and is a conjugate acid of a 2-hydroxytricontapentaenoate.	CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCC(C(=O)O)O
24414	The molecule is a metal sulfate in which the metal is barium (in the +2 oxidation state) and the ratio of barium to sulfate is 1:1. It has uses in the production of pigments, in the synthesis of other barium compounds, and as a plastic stabilizer. It is a barium molecular entity and a metal sulfate. It contains a barium(2+).	[O-]S(=O)(=O)[O-].[Ba+2]
5281875	The molecule is an organofluorine compound characterized by the presence of two tropane rings bearing nitrovinyl, and arylfluoro substituents. It has roles as an adrenergic receptor antagonist, an antispasmodic drug, a muscarinic antagonist, and a radioopaque medium. It is an organofluorine compound and a tertiary amine. 	CN(C(=N)N)C1=CC=C(C(=C1)C(F)(F)F)C(=C)N2C=CN=C2
25203408	The molecule is an anionic L-cysteine zwitterion with a sulfo group attached to the S atom. It has roles as a human metabolite and an algal metabolite. It is a conjugate base of an S-sulfo-L-cysteinate.	C([C@@H](C(=O)[O-])[NH3+])SS(=O)(=O)[O-]
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.	C[C@@H](CC(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C(C)(C)O
6436246	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]-3-methylbut-2-en-1-ol isomers. It has a role as a plant metabolite. It is a furanocoumarin and an acetate ester. It contains an E-configured double bond.	C/C=C(/C)\C(=O)O[C@@H](C(C)C1=CC2=CC3=C(OC(=O)C3=C2O1)O)O
121935	The molecule is a phytosterol and a 9beta-hydroxy steroid. It is a member of phytosterols, a C27-sterol, and a 9beta-hydroxy-Delta(5)-steroid. It derives from a hydride of a lanostane.	CC(C)CCC[C@](C)([C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)O)CO
5460809	The molecule is an optically active form of tyrosine having D-configuration. It has a role as an Escherichia coli metabolite. It is a tyrosine and a D-alpha-amino acid. It is a conjugate base of a D-tyrosinium. It is a conjugate acid of a D-tyrosinate(1-). It is an enantiomer of a L-tyrosine. It is a tautomer of a D-tyrosine zwitterion.	C1=CC(=CC=C1C[C@H](C(=O)O)N)[O]
70678694	The molecule is a mannosylinositol phosphorylceramide(1-) with a hexacosanoyl group attached to the ceramide nitrogen, with no hydroxylation at C-4 of the long-chain base or on the C26 very-long-chain fatty acid. It derives from an Ins-1-P-Cer(d18:0/26:0). Major species at pH 7.3. It is a conjugate base of a Man-1-2-Ins-1-P-Cer(d20:0/26:0).	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1OC2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O)[C@@H](CCCCCCCCCCCCCCCCC)O
71581184	The molecule is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 16 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.	CCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O
25135703	The molecule is a tetrahydroxyflavone isolated from the plant species of the genus Morus. It has a role as a plant metabolite. It is a tetrahydroxyflavone and a member of resorcinols.	CC1=C[C@H]2[C@@H]3[C@@H](C1)C4=C(C=C(C=C4)O)O[C@]3(OC5=CC(=CC(=C25)O)C6=CC7=C(O6)C=C(C=C7)O)C8=C9C(=C(C=C8)O)C=CC(O9)(C)C
131801208	The molecule is a disaccharide derivative consisting of an alpha-D-glucopyranosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-3 a beta-D-galactopyranosyl residue. It is a disaccharide derivative and a glycoside.	C[C@H]1[C@H]([C@H](O[C@@H]([C@H]1O)OCCCCCN)O[C@@H]2[C@H]([C@@H]([C@H](O2)CO)O)O)O
10461	The molecule is an alkyl chloride that consists of ethane with two chlorine atoms attached to adjacent carbon atoms and a methylthio group at position 2. It is an alkyl chloride, a methyl sulfide, and an organochlorine compound.	CCSC(Cl)C
5460232	The molecule is a gamma-amino acid that is butanoic acid with the amino substituent located at C-4. It has a role as a signalling molecule, a human metabolite, a Saccharomyces cerevisiae metabolite and a neurotransmitter. It is a gamma-amino acid and a monocarboxylic acid. It derives from a butyric acid. It is a conjugate acid of a gamma-aminobutyrate. It is a tautomer of a gamma-aminobutyric acid zwitterion.	C(CC(=O)[O-])CN
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.	C[C@]1(CC[C@H]2[C@H]([C@H]1[N+]#[C-])C3=C(NC4=CC=CC(=C43)C2(C)C)Cl)C=C
637039	The molecule is a retinoic acid in which all four exocyclic double bonds have E- (trans-) geometry. It has a role as a keratolytic drug, an antineoplastic agent, an antioxidant, a signalling molecule, a retinoid X receptor agonist, an anti-inflammatory agent, an AP-1 antagonist, a retinoic acid receptor agonist and a human metabolite. It is a conjugate acid of an all-trans-retinoate.	CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C(=O)O)/C)/C
10058450	The molecule is a D-talose in which the anomeric centre has alpha configuration. It has a role as a human metabolite and a mouse metabolite. It is a D-talose and a hexopyranose.	C([C@H]([C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O)O)O)O)O)H
71296192	The molecule is an amino pentasaccharide comprising a linear chain of alpha-sialyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, beta-D-galactosyl, and N-acetyl-alpha-D-galactosamine residues in a (2->3), (1->4), (1->3), and (1->3) sequence. It has a role as an epitope. It is an amino pentasaccharide, a glucosamine oligosaccharide, and a galactosamine oligosaccharide.	CC(=O)N[C@H]1[C@H]([C@@H]([C@@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
91666370	The molecule is an N-acyllysophosphatidylethanolamine in which both the N-acyl and phosphatidyl acyl groups are specified as palmitoyl (hexadecanoyl); major species at pH 7.3. It is a conjugate acid of a N,1-dipalmitoyl-sn-glycero-3-phosphoethanolamine.	CCCCCCCCCCCCCCCC(=O)NCCOP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)O
9555	The molecule is a fluoroalkanoic acid that is dodecanoic acid in which all of the hydrogens attached to carbon atoms are replaced by fluorines. It is a highly persistent, bioaccumulative breakdown product of stain- and grease-proof coatings on food packaging, soft furnishings and carpets. It has a role as an environmental contaminant. It derives from a dodecanoic acid.	C(=O)(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
138756162	The molecule is an (omega-1)-hydroxy-long-chain fatty acid anion that is the conjugate base of (9Z,12Z)-octadeca-9,12-dienoic acid which has been substituted at position 17 by a hydroxy group. It is an (omega-1)-hydroxy fatty acid anion, a long-chain fatty acid anion and a hydroxy polyunsaturated fatty acid anion. It is a conjugate base of a (9Z,12Z)-17-hydroxyoctadeca-9,12-dienoic acid.	CC(CCC/C=C\C/C=C\CCCCCCCC(=O)[O-])O
5460814	The molecule is a tyrosine zwitterion, an amino acid anion and a carboxylic acid. It results from the transfer of a proton from the carboxy group to the amino group within a tyrosine molecule. It is a tautomer of a tyrosine and a conjugate acid of a tyrosinate(1-).	C1=CC(=CC=C1C[C@H](C(=O)[O-])N)O
92475873	The molecule is an enamide obtained by formal condensation of the carboxy group of trans-cinnamic acid with the secondary amino group of (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.	C[C@@H]1CN([C@H](CN1C(=O)/C=C/C2=CC=CC=C2)C)C
90659825	The molecule is a N-acyl-beta-D-galactosylsphingosine in which the acyl group is (15Z)-tetracosenoyl. It has a role as a mouse metabolite. It derives from a (15Z)-tetracosenoic acid.	CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCCCCCCCCCC/C=C\CCCCCCCC)O
3611	The molecule is a member of the class of phenols that consists of benzaldehyde substituted by a hydroxy group at position 4 and two methyl groups at positions 2 and 6. It has a role as a metabolite and a fungicide. It is found in the root bark of plants from the genus Cinnamomum.	CC(C)C1=CC=CC(=C1C=C)O
52921886	The molecule is a hydroxy fatty acid having a chain of 20 carbon atoms with triply conjugated (7E,9E,11Z)-double bonds and (5S) and (15S)-hydroxy groups. It is also characterized by an oxo group at position 6 and a carboxylic acid group at the terminal carbon. The compound is a lipoxin, a long-chain fatty acid, and a hydroxy polyunsaturated fatty acid with roles as a metabolite and human metabolite. It is a conjugate acid of the lipoxin A4(1-).	CCCCC[C@@H](/C=C/C=C\C=C\C=C\[C@H](CCCC(=O)[O-])O)O
57379345	The molecule is an organic heterotricyclic compound which has a role as an adrenergic agonist and an antioxidant. It is commonly used as a sympathomimetic drug. This compound contains a chlorobenzyl group, a benzyl amine, an aromatic amine, and has sulfate and sulfonamide functional groups.	CC1=C(C(=C(C=C1)OC)N)NC2=NC(=C(N=C2)N3CCC(CC3)C)Cl.CC(S(=O)(=O)C)C
53440779	The molecule is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1 and 6, chloro groups at positions 2 and 5, and methoxy groups at positions 3 and 8. It has been isolated from various sources and has a role as a plant metabolite. It is a member of xanthones, a member of phenols, and an organochlorine compound.	CC1=C(C(=C2C(=C1OC)OC3=C(C2=O)C(=CC(=C3Cl)OC)Cl)O)Cl
14392217	The molecule is a semi-synthetic vinca alkaloid that is an ester prodrug of desmethylvinorelbine. It has a role as a prodrug, an antineoplastic agent, and an apoptosis inducer. It is a vinca alkaloid, an organic heteropentacyclic compound, an organic heterotetracyclic compound, an ester, and an ether.	CCCCCC1=C2N(C3=CC=CC=C3C(=C1)NC4C[C@H](O4)C(=O)OC)C5=C6C(=C2)C(=O)NC6=C(C5)N(C)C
70678957	The molecule is a branched tetrasaccharide consisting of alpha-D-galactopyranose residues linked sequentially by (1->2) and (1->4) glycosidic bonds, and the 2-position of the first residue has been glycosylated by an alpha-L-fucosyl residue, while the 3-position has been glycosylated by an additional alpha-D-galactosyl residue.	C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)CO)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O)O")
45105206	The molecule is a docosanoid that is (7Z,10Z,13E,15Z,19Z)-docosapentaenoic acid carrying an oxo substituent at position 6. An intermediate of specialized pro-resolving 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,13E,16Z,19Z)-docosapentaenoic acid. It is a conjugate acid of a (7Z,10Z,13E,15Z,19Z)-6-oxodocosapentaenoate.	CC/C=C\C/C=C\C/C(=O)C/C=C\C/C=C\C/C=C\CCCCCC(=O)O
52950912	The molecule is a triterpenoid saponin that is the disaccharide derivative of hederagenin. It has been isolated from the stem bark of Kalopanax pictus. It has a role as an anti-inflammatory agent and a plant metabolite. It is a disaccharide derivative, a pentacyclic triterpenoid, a triterpenoid saponin, a diol and a beta-D-glucoside. It derives from a hederagenin.	C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)CO)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
6584	The molecule is the methyl ester formed between acetic acid and methanol. It has a role as a solvent and a fuel. It is an acetate ester, a methyl ester, and a volatile organic compound.	COC(=O)C
72193640	The molecule is a quercetin O-glycoside that is quercetin attached to a alpha-L-rhamnofuranosyl moiety at position 3 via a glycosidic linkage. It has a role as a metabolite. It is an alpha-L-rhamnofuranoside, a monosaccharide derivative, a tetrahydroxyflavone and a quercetin O-glycoside.	C[C@H]1O[C@H]([C@H](C1O)O)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O
66762	The molecule is a member of the class of aminopyrimidine which has the amino group at position 4 and additional methyl and aminomethyl substituents at positions 2 and 5 respectively. It has a role as a bacterial xenobiotic metabolite. It is an aminopyrimidine and a member of aminomethylpyrimidines.	CC1=NC=C(C(=N1)N)CN
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-).	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)COP(=O)(O)OC3[C@@H]([C@H](C([C@H]([C@H]3O)O)O)O)O)O)O)O)O)O)O)O)[C@@H](C(CCCCCCCCCCCCCCCCC)O)O
68486	The molecule is a hydroxycoumarin that is 7-methoxycoumarin substituted at position 6 by a 3-methylbut-2-en-1-yl group. It has a role as a plant metabolite and is found in various plants, such as citrus fruits. It is a member of coumarins and an aromatic ether.	CC(=CCC1=CC2=C(C=C1OC)C=CC(=O)O2)C
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.	CC1=C(C=CC(=C1)S(=O)(=O)CC2=C(N=C(S2)C3=CC=C(C=C3)C(F)(F)F)C)OCC(=O)O
134160277	The molecule is a tetrasaccharide derivative consisting of an alpha-D-galactopyranosyl residue beta-linked to a 5-aminopentyl group and which carries at O-2 an alpha-D-glucopyranosyl-(1->4)-alpha-L-rhamnopyranosyl disaccharide unit linked (1->3). It is a tetrasaccharide derivative and a glycoside.	C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)O[C@H]2[C@@H]([C@H]([C@H]([C@@H](O2)C)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O)O)COCCCCCN)O
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.	CC(=CCC/C(=C/CC/C(=C/CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\COP(=O)([O-])OP(=O)([O-])O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)OP(=O)([O-])OC[C@@H](COP(=O)([O-])OC[C@@H](COP(=O)([O-])OC[C@@H](CO)O)O)O)O)NC(=O)C)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C
123131571	The molecule is an N,N-dihydroxy-L-polyhomomethionine in which there are nine 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.	CSCCCCCCCCC[C@@H](C(=O)O)N(O)O
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 aniline. It has a role as a hapten and an allergen. It is a sulfonamide, a member of anilines, and a tertiary amino compound.	CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)NC(C3=CC=C(C=C3)N)
91857585	The molecule is an amino tetrasaccharide made up of two alpha-D-galactopyranosyl, beta-D-galactopyranosyl, and 2-acetamido-alpha-D-glucopyranosyl residues connected by (1->2), (1->3), and (1->3) glycosidic bonds. It is an amino tetrasaccharide and a member of acetamides.	C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H](O[C@@H]([C@@H]3O)CO)O[C@H]4[C@@H]([C@H](O[C@@H]([C@H]4O)CO)O)NC(=O)C)NC(=O)C)CO)O)O)O)O)O
7855	The molecule is an alkyne that contains a carbon-carbon triple bond between two carbons and a carbon-nitrogen triple bond. It has a role as an organic molecular entity.	C=C#N
126456451	The molecule is an oligosaccharide derivative that is a tridecasaccharide derivative, the oligosaccharide portion of the Proteus penneri strain 40 lipopolysaccharide (LPS) core region with an additional acetyl group attached.	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@@H]([C@H](O[C@@H]2OC[C@@H]3[C@H]([C@@H]([C@H]([C@H](O3)O[C@@H]4[C@@H]([C@H]([C@H](O[C@@H]4C(=O)O)O[C@H]5[C@@H]([C@H](O[C@@H]([C@H]5O)O[C@@H]6[C@@H]([C@H](O[C@@H]([C@H]6O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)[C@H](CO)O)O[C@@H]8[C@@H](C[C@@](O[C@@H]8[C@@H](CO[C@@H]9[C@@H]([C@H]([C@H](CO9)N)O)O)O)(C(=O)O)O)O[C@@]1(C[C@H]([C@H]([C@H](O1)[C@@H](CO)O)O)O)C(=O)O)O)[C@H](CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)[C@H](CO)O)O)O)O)OP(=O)(O)OCCN)O)O)[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H](CO1)N)O)O)O)CO)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)[C@@H](CO)O)O)O)O)O
5497123	The molecule is a hydroperoxy fatty acid that is (9Z,11E,15Z)-octadecatrienoic acid in which the hydroperoxy group is located at the 13(S)-position. It is a hydroperoxy fatty acid, a long-chain fatty acid, a polyunsaturated fatty acid and an octadecanoid. It is a conjugate acid of a (9Z,11E,15Z)-13-hydroperoxyoctadecatrienoate.	CCC/C=C\C/C=C\[C@H](/C=C\CCCCCCCC(=O)O)OO
92946	The molecule is a dipeptide formed from L-alanine and L-tyrosine residues. It has a role as a metabolite. It derives from a L-alanine and a L-tyrosine.	C[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O)N
53322523	The molecule is a member of the class of chromones that is chromone substituted by hydroxy groups at positions 5 and 7, methoxy groups at positions 6 and 4, 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, an aromatic ether, a member of phenols, and a member of resorcinols. It derives from a chromone.	CC1=CC(=O)C2=C(C(=C(C=C2O1)OC)OC)O
44263323	The molecule is a cholestanoid that is 5alpha-cholest-8(14)-ene substituted at position 3 by an oxo group. It is a 3-oxo-steroid and a cholestanoid. It derives from a hydride of a 5alpha-cholestane.	C[C@H]1[C@@H]2CCCC2=CC[C@@H]1[C@H](C)CCCC(C)C=O
126456515	The molecule is a fatty acid ester obtained by formal condensation of the carboxy group of palmitic acid with the hydroxy group of 9-hydroxyoctadecanoic acid. It is a fatty acid ester and a monocarboxylic acid. It derives from a palmitic acid and a 9-hydroxyoctadecanoic acid. It is a conjugate acid of a 9-[(9Z)-hexadecenoyloxy]octadecanoate.	CCCCCC/C=C\CCCCCCCC(=O)OC(CCCCCCCCC)CCCCCCCC(=O)O
11671902	The molecule is a heptapeptide consisting of N-methyltetrahydroxypyrimidine, L-isoleucine, D-alloisoleucine, L-valine, L-isoleucine, N-methyltetrahydroxypyrimidine, and L-phenylalanine residues linked sequentially. It is formed by the condensation of the amine group of N-methyltetrahydroxypyrimidine with the carboxylic acid group of the C18 alkyne, making it a linear peptide with C- and N- termini. It has a role as a metabolite.	CC1=CC=C(C=C1)C(=O)N(C)C(C(C)C)C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)N(C)C(CCC#C)C(=O)N(C)C(C)C(=O)O
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 caproyl. It is a 1-alkyl-2-acetyl-3-acyl-sn-glycerol and an octanoate ester. It derives from a 1-O-palmityl-2-acetyl-sn-glycerol.	CCCCCCCCCCCCCCCCOC[C@H](COC(=O)CCCCCCCC)OC(=O)C
6375	The molecule is a nitroalkane that is methane in which a hydrogen is replaced by a nitro group. It has a role as a metabolite and an explosive. It is an alkyl nitrate, a nitroalkane and a one-carbon compound.	C[N+](=O)[O-]
91865747	The molecule is a triacyl-sn-glycerol in which the 1-acyl group is hexadecanoyl while the 2-acyl group is tetradecanoyl, and the 3-acyl group is octadecanoyl. It has a role as a human blood serum metabolite. It is a triacylglycerol 48:0 and a triacyl-sn-glycerol. It derives from a hexadecanoic acid and a tetradecanoic acid and an octadecanoic acid.	CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC
45266613	The molecule is an acyl-CoA(4-) that is the tetraanion of propionyl-CoA, arising from deprotonation of the phosphate and diphosphate OH groups. It has a role as a metabolite, an Escherichia coli metabolite, and a mouse metabolite. It derives from a coenzyme A and a propionic acid. It is a conjugate base of a propionyl-CoA(4-).	CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O
49799795	The molecule is a germacranolide isolated from Neurolaena lobata and Austroeupatorium inulifolium and has been shown to exhibit antimalarial activity. It has a role as a metabolite and an antimalarial. It is an enone, a fatty acid ester, a germacranolide and a tertiary alpha-hydroxy ketone. It derives from an isovaleric acid.	C[C@@H]/1C[C@@H]2[C@@H]([C@@H]([C@H]([C@](C(=O)/C=C1)(C)O)O)OC(=O)CC(C)C)C(=C)C(=O)O2
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.	CC(C)CCCCCCCCCCCCCCCCCCCCCC(=O)O
5329102	The molecule is a member of the class of pyrrolecarboxamides obtained by formal condensation of the carboxy group of 5-[(Z)-(5-fluoro-2-oxo-1,2-dihydroindol-3-ylidene)methyl]-2,4-dimethylpyrrole-3-carboxylic acid with the primary amino group of N(1),N(1)-diethylethane-1,2-diamine. It has a role as an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor and an EC 3.1.4.12 (sphingomyelin phosphodiesterase) inhibitor. It is a pyrrolecarboxamide, a member of oxindoles, an organofluorine compound, a tertiary amino compound and an olefinic compound. It derives from a 3-methyleneoxindole.	C1=CNC(=C1)C(=O)N
5460285	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-).	C(CC(=O)[O-])C(C(C(=O)[O-])O)C(=O)[O-]
57379018	The molecule is an organic salt obtained by protonation of the primary amino function of 6-({7-[(1-aminocyclopropyl)methoxy]-6-methoxyquinolin-4-yl}oxy)-N-methyl-1-naphthamide. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of an E-3810 free base and is formed in the presence of hydrochloride.	CN(C(=O)C1=CC=CC2=CC=CC=C12)OC3=CC4=C(C=C3OC5(CC5)[NH3+])N=CC=C4.Cl
5284389	The molecule is an enoate ester derived from the formal condensation of the carboxy group of acrylic acid with the phenolic hydroxy group of 4,6-dinitro-o-cresol. It has a role as a fungicide and a herbicide. It is a C-nitro compound, an acryloyl-group-containing compound and an enoate ester. It derives from a 4,6-dinitro-o-cresol.	CCCCC(CC)C1=C(C=C(C(=C1)[N+](=O)[O-])OC(=O)C=C(C)C)[N+](=O)[O-]
6536774	The molecule is a cephalosporin antibiotic with a quaternary ammonium group, (Z)-methyl 2-(methoxyimino)acetate and 2-(5-amino-1,2,4-thiadiazol-3-yl) substituents at positions 3 and 7 of the cephem skeleton. It has potential use for the treatment of bacterial infections with improved oral bioavailability. It is a cephalosporin, a member of thiadiazoles, and a quaternary ammonium salt.	CCN[C@@H](C=C(/C=N/[C@@H]([C@H]1N2C(=O)[C@@H]([C@H]2S1)C(=O)[O-])NSC3=NSC(=N3)N)\NCC(F)(O)O
25164000	The molecule is a sulfur-containing heterocycle, where a five-membered ring comprises of one sulfur atom and a beta-lactam ring. It is a natural product, the fundamental parent of a penicillin family and has one chiral carbon.	C1C=CN2[C@H]1C(S)(CC2=O)
72204622	The molecule is a member of the class of resolvins that consists of docosa-4Z,8E,10Z,12E,14E,19Z-hexaenoic acid carrying three hydroxy substituents at positions 7, 16, and 17 (the 7S,16R,17S-stereoisomer). It has a role as an anti-inflammatory agent and a human xenobiotic metabolite. It is a resolvin, a triol, a secondary allylic alcohol, and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a resolvin D1(1-).	CC/C=C\C[C@@H]([C@H](/C=C/C=C/C=C\C=C\[C@H](C/C=C\CCC(=O)O)O)O)O
213046	The molecule is a 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+).	C1C[C@H]2C[C@@H]1[C@H]3[C@@H]2C(=O)N(C3=O)CC4CCC(CC4)CN5CCN(CC5)C6=NSC7=CC=CC=C76
54690912	The molecule is a conjugate base of the 5-hydroxy-6-methyl derivative of nicotinic acid. It is a monohydroxypyridine and a member of methylpyridines. It derives from a nicotinic acid. It is a conjugate base of a 5-hydroxy-6-methylpyridine-3-carboxylic acid and a 5-hydroxy-6-methylpyridinium-3-carboxylate.	CC1=C(C=C(C=N1)C(=O)[O-])O
134716638	The molecule is a monocarboxylic acid schweinfurthin derivative containing a bicyclic aromatic structure, with an additional cyclohexenone ring. It has potential biological activities, such as antiproliferative and antiangiogenic properties. It is a sesquiterpenoid, an alpha,beta-unsaturated monocarboxylic acid, and a member of schweinfurthins.	CC1(CCC=C(C1)[C@H]2CCC(=CC2)C(=O)O)C
4921	The molecule is an anilide containing a p-chlorophenyl moiety linked to a thioether group, which is used as an analgesic and anti-inflammatory drug. It has a role as a non-steroidal anti-inflammatory drug (NSAID), an antipyretic, an analgesic, and an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor. The structure consists of a benzene ring, an ether, a thioether, and an amide functional group.	C1CN(CCN1CCCOCCCC(=O)N(CCCC)C(=O)N(CCCC)CC(=O)O)CCO.C(=CC(=O)O)C(=O)O.C(=CC(=O)O)C(=O)O
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.	CC1=C(C(=O)O[C@H](C1)[C@@](C)([C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C=C[C@@H]6O)C)O5)C)O)C
20722666	The molecule is an organic cation derived from 5-aminomethyl-2-thiouridine through the loss of a proton from the exocyclic amino group. It is an organic cation and a member of thiouridines. It is a conjugate base of a 5-aminomethyl-2-thiouridine.	C1=CN(C(=S)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
9840601	The molecule is a dipeptide derivative obtained by formal condensation of the carboxy group of L-proline and the amino group of L-phenylalanine. It is a cyclic L-proline hexapeptide. It has a role as a metabolite and derives from a L-proline and a L-phenylalanine.	C[C@@H](C(=O)N[C@H](CC1=CC=CC=C1)C(=O)N2CCC[C@H]2C(=O)O)N
5283207	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.	CCCCC/C=C\C[C@H]1[C@@H](O1)/C=C/[C@H](C/C=C\CCCC(=O)O)O
5281294	The molecule is a member of the class of chalcones that is chalcone substituted by hydroxy groups at positions 2', 3, 4, 4', and 6'. It derives from a chalcone. It is a conjugate acid of a 2',3,4,4',6'-pentahydroxychalcone(1-).	C1=C(C=CC(=C1)/C=C/C(=O)C2=C(C=C(C(=C2O)O)O)O)O
86289479	The molecule is a 1-hexanoyl-sn-glycerol 3-phosphate(2-) in which the 1-acyl substituent is specified as hexanoyl. It is obtained by deprotonation of the phosphate OH groups of the 1-hexanoyl-sn-glycero-3-phosphate. It is a conjugate base of a 1-hexanoyl-sn-glycero-3-phosphate.	CCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])O
3830	The molecule is a 6-aminopurine that is adenine in which one of the hydrogens of the amino group is replaced by an allyl group. It forms a bicyclic structure with a furan ring. It has a role as a plant metabolite and a cellular signaling molecule. It is a member of the class of 6-aminopurines and derives from an adenine.	C1=CC=C(OC2=NC=NC3=C2C=N3)C=C1
126451	The molecule is a member of the class of xanthones that is a tetracyclic compound characterized by a xanthenone core substituted by hydroxy groups at positions 5 and 12 and cyclopentyl and ethyl groups at positions 4 and 8, respectively. It has a role as a plant metabolite and an antineoplastic agent. It is an organic heterotetracyclic compound, a xanthone, and a polyphenol.	COc1cc2c(cc1OC2)C3C=C4C(=O)C(C5=C(O4)C=CC=C5O)=CC6=C3OC(O6)(C)C
72551516	The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriacontaheptaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,16Z,19Z,22Z,25Z,28Z,31Z)-tetratriacontaheptaenoyl-CoA(4-).	CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
54682905	The molecule is the trisodium salt of 5-[(3-carboxy-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)(2-sulfophenyl)methyl]-2-hydroxy-3-methylbenzoic acid. It is an organosulfonate oxoanion and a hydroxybenzoate. It has a role as a chromogenic agent for the determination of the total carbohydrazide. It contains a chromoxane cyanin R(3-).	CC1=CC(=CC(=C1[O-])C(=O)[O-])/C(=C/2\C=C(C(=O)C(=C2)C(=O)O)C)/C3=CC=CC=C3S(=O)(=O)[O-].[Na+].[Na+].[Na+]
196402	The molecule is a resveratrol heterotrimer with a unique skeleton, consisting of three resveratrol units connected through two types of linkages. It has a role as a plant metabolite and an antioxidant. It is a member of benzofurans, a polyphenol, and a stilbenoid. It derives from resveratrol units.	OC1=C(C=C2C(=O)CC(C3=CC(=C(O)C(O)=C3)O)O2)C(C=CC1=O)=CC4=CC=C(C=C4)O
102571773	The molecule is a docosanoid that is (8E,11E,13Z,16Z,19Z)-docosapentaenoic acid carrying a hydroxy substituent at position 14S. It has a role as an eicosanoid, a human xenobiotic metabolite, and an anti-inflammatory agent. It is a docosanoid, a hydroxy polyunsaturated fatty acid, and a long-chain fatty acid. It is a conjugate acid of a 14(S)-hydroxy-(8E,11E,13Z,16Z,19Z)-docosapentaenoate.	CC/C=C\C/C=C\C=C(C[C@H](CCCC(=O)O)O)C/C=C\C/C=C\C/C=C\CCC(=O)O
49852412	The molecule is a lysine derivative in which the N(6) of the lysine is substituted with a carboxamide group. It has a role as a human metabolite. It is a L-lysine derivative, a non-proteinogenic L-alpha-amino acid, and a member of carboxamides.	CN(C=O)CCCCC(C(=O)O)N
46926223	The molecule is a disaccharide phosphate that is N'-monoacetylchitobiose substituted at position 6' by a phospho group. It is an amino disaccharide and a disaccharide phosphate. It derives from a beta-D-glucosaminyl-(1->4)-D-glucosamine. It is a conjugate acid of a N'-monoacetylchitobiose-6'-phosphate(1-).	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)O)CO)COP(=O)(O)O)O)O
11954137	The molecule is a tetracyclic triterpenoid with a 17beta-hydroxy group, an enone function in ring A, and a 5alpha,14alpha-ethyl substituent. It has a 3-oxo-delta(4) steroid moiety. It has a role as a plant metabolite and exhibits anti-inflammatory properties.	C[C@]12CC[C@@H](C[C@@H]1C[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)C(C)O
12901	The molecule is an organothiophosphate ester obtained by the formal condensation of both hydroxy groups of thiophosphorodichloridate with the hydroxy group of 2-mercaptobenzothiazolone. It exhibits both anti-acetylcholinesterase and anti-cholinergic activities and has been used as a rodenticide. It is an organothiophosphate ester, a benzothiazole and a ketone.	C1(=C(C(=O)N(C1=O)COP(=O)(OC)OC)C2=CC=CC=C2)ON
9914412	The molecule is a member of the class of quinazolines that is quinazoline which is substituted at position 4 by a 3-(benzoylaminophenyl)nitrilo group and at positions 6 by a methoxy group and at position 7 by a 3-(morpholin-4-yl)propoxy group. It has a role as a protein kinase inhibitor, an antineoplastic agent, and an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is an aromatic ether, a member of quinazolines, a secondary amino compound, a tertiary amino compound, a member of morpholines, and a member of benzamides.	COC1=C(C=C2C(=C1)N=CN=C2NC3=CC=C(C=C3)NC(=O)C4=CC=CC=C4)OCCCN5CCOCC5
132472300	The molecule is a phenolic ether and a beta-D-glucosiduronic acid derivative. It is formed by the condensation of one molecule of gallic acid with a beta-D-glucuronic acid via an ether linkage at position 3. It has a role as an antioxidant and a drug metabolite. It is a conjugate acid of a galloyl-beta-D-glucosiduronate.	C1C(C(OC1=O)C2CC(CO2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)C4=CC(=C(C=C4)O)OS(=O)(=O)O
126456475	The molecule is a dihydroxydocosahexaenoate that is the conjugate base of (4Z,7Z,10Z,12E,14S,16Z,19Z,21R)-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,14S,16Z,19Z,21R)-dihydroxydocosahexaenoic acid. It is an enantiomer of a (4Z,7Z,10Z,12E,14R,16Z,19Z,21S)-dihydroxydocosahexaenoate.	C[C@H](/C=C\C/C=C\C[C@H](/C=C/C=C\C/C=C\C/C=C\CCC(=O)[O-])O)O
14213209	The molecule is a member of the class of benzofurans that is 1-benzofuran substituted by a 2-hydroxy-4-methoxyphenyl group at position 2 and a 3-hydroxypropyl group at position 5. It is a lignan derivative isolated from the roots of Krameria lappacea. It has a role as an anti-inflammatory agent, a cyclooxygenase 1 inhibitor, a 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.	COC1=C(C=C(C=C1)C2=CC3=C(O2)C=CC(=C3)CCCO)O
115104	The molecule is an imidazoquinoxaline derivative that is 3H-imidazo[4,5-f]quinoxaline substituted at positions 3 and 8 by methyl groups, at position 2 by an amino group, and at position 9 by a hydroxyamino group. This compound may have potential applications in medicinal chemistry. It is an imidazoquinoxaline and an aromatic amine.	CC1=CN=C2C=CC3=C(C2=N1)N=C(N3C)NO
101729	The molecule is a pentacyclic triterpenoid that is a 3beta-hydroxy steroid with a lanostane skeleton. It is a member of phytosterols and has a role as a plant metabolite. It derives from a hydrogenated lanostane.	C[C@H](C[C@H](C/C=C/C(C)(C/C=C/C=C/C)C)O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2[C@H](C[C@@H]5[C@]3(C4)CCC5(C(C)C)C)C)C)C
135398695	The molecule is a diketone and a secondary alpha-hydroxy ketone. It is a member of tetrahydropterins. It has a role as a human metabolite and a mouse metabolite.	CC(=O)C1=C(N)C(=O)NC(=N1)N[C@@H]2CC[C@H](C2)O
92136131	The molecule is a 3-sulfolactaldehyde in which the stereocentre at position 3 has S-configuration. It is a conjugate acid of a D-3-sulfolactaldehyde(1-).	C([C@H](C=O)O)S(=O)(=O)O
46224558	The molecule is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of 3-hydroxycyclohexa-1,5-diene-1-carbonyl-CoA; major species at pH 7.3. It is a conjugate base of a 3-hydroxycyclohexa-1,5-diene-1-carbonyl-CoA.	CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CC(CC=C4)O)O
20835389	The molecule is a 1,2-diacyl-sn-glycerol 3-phosphate in which the 1-acyl group is specified as stearoyl and the 2-acyl group is 5Z,8Z,11Z,14Z-eicosatetraenoyl (arachidonoyl). It is a conjugate acid of a 1-stearoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphate(2-).	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
199656	The molecule is a tertiary amino compound and a primary alcohol, and it derives from an ethanolamine. It features two ethyl groups that replace the hydrogens of the amino group and a chlorine atom bonded to a carbon. The molecule belongs to the class of chloroethanolamines and is a derivative of a triethylamine.	CCN(CC)CCOCCl
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.	CNC1CC[C@]23[C@@H]4[C@H]5[C@@H](CC(=O)N4C6=CC=CC=C62)OCC=C(C1)[C@@]5(CC3=O)O
5280882	The molecule is a prostaglandin F1 alpha, featuring a cyclopentane ring and a carboxylic acid group. It has a role as a human metabolite, a vasoconstrictor, and an anti-inflammatory agent. It is a conjugate acid of a prostaglandin F1 alpha anion.	CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@H](C1=O)O)C/C=C\CCCC(=O)O)O
70678615	The molecule is a 2-amino-1-hydroxyeicosan-3-one that has S-configuration. It has a role as a mammalian metabolite and is derived from a sphinganine. It is a conjugate base of a C20 3-dehydrosphinganinium(1+).	CCCCCCCCCCCCCCCCCC(=O)[C@H]([C@H](CO)N)O
440077	The molecule is a 3-oxo linear primary amino acid derivative that consists of valine carrying a 3-oxo group. It is an L-alpha-amino acid and a 3-oxo fatty acid. It derives from an L-valine.	CCC(=O)C(C(=O)O)CN
440966	The molecule is a camphene (2,2-dimethyl-3-methylenebicyclo[2.2.1]heptane) that has R configuration at position 1 and R configuration at position 4. It is an enantiomer of a (+)-camphene.	CC1([C@H]2CC[C@@H](C2)C1=C)C
46878362	The molecule is a hydrochloride salt of methyl 3-{4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoate. The parent compound is a structural analog of esmolol and belongs to the class of propanolamines. It is a secondary amino compound, a secondary alcohol, and an aromatic ether.	CC(C)OC1=C(C=C(C=C1)CC(C)NCC(COC(=O)C)O)O.[Cl-]
86290192	The molecule is cytidine in which the 2-keto group on the cytosine ring is substituted by an epsilon-L-lysyl residue. It is a L-lysine derivative, a member of cytidines and a non-proteinogenic L-alpha-amino acid.	C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O.C[C@@H](CC[C@H](N)[C@@H](CCCCN)N)O
7020885	The molecule is a peptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Gly-Glu. It is a tautomer of a Gly-Glu.	C(CC(=O)[O-])[C@@H](C(=O)[O-])NCC(=O)[O-].[NH3+]
3290	The molecule is a phenothiazine with two N,N-dimethylpropylamine moieties linked to its nitrogen at the 10-position. It has a role as an adrenergic antagonist and acts as a potential antipsychotic drug. It is a member of phenothiazines, a tertiary amine, and a symmetric molecule. It derives from a hydride of a 10H-phenothiazine.	CCCCN(CCC)CCN1C2=CC=CC=C2SC3=CC=CC=C31
11147	The molecule is a triacyl-sn-glycerol in which the acyl groups at positions 1, 2 and 3 are specified as hexadecanoyl. It has a role as a human blood serum metabolite. It is a triacylglycerol 48:0 and a triacyl-sn-glycerol. It derives from a hexadecanoic acid.	CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
132524	The molecule is a diterpenoid featuring a bicyclic ring system coupled with a benzoquinone ring. Originally isolated from Tripterygium wilfordii, it has a role as a plant metabolite. It consists of cyclic terpene ketones, p-quinones, a diterpenoid, a carbotricyclic compound, a tricyclic diterpenoid, and a primary alcohol with a molecular formula of C20H24O4.	CC1=C(CC[C@]2([C@H]1CCC3=C2C=CC(=C3)C(C)C)C)C(=O)O
91825606	The molecule is an O-acyl-L-carnitine in which the acyl group specified is malonyl. It derives from a malonic acid. It is an enantiomer of an O-malonyl-D-carnitine.	C[N+](C)(C)C[C@H](CC(=O)[O-])OC(=O)CC(=O)O
92136201	The molecule is an L-glutamic acid derivative that is the amide obtained by formal condensation of the gamma-carboxy group of L-glutamic acid with the amino group of 2-naphthylamine. It is an amino acid derivative and a N-(2-naphthyl)carboxamide. It is a conjugate base of a N-(gamma-L-glutamyl)-2-naphthylamine.	C1=CC=C2C=C(C=CC2=C1)NC(=O)CC[C@H](C(=O)[O-])N
131708301	The molecule is a linear nonapeptide consisting of nine amino acids with sequence -L-valine-L-threonine-L-serine-L-histidine-L-tyrosine-L-glutamate-amide-. It is a synthetic analogue of Angiotensin II, which can mimic the action of the naturally occurring hormone. It has a role as a vasopressor, a human metabolite, an anti-hypertensive agent, and a vasoconstrictor.	CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(C)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@@H](CC2=CC=C(C=C2)O)N)N
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.	C1[C@@H](N2C(=O)N([C@H](C=N2)COP(=O)([O-])[O-])C)O[C@H](C1CO)O
9033	The molecule is a monocyclic aziridine, a three-membered heterocycle containing a nitrogen atom and two carbon atoms in a ring. It is an aziridine and a monocyclic heteroatom-containing compound. It is a conjugate base of an aziridinium.	C1NC1
9963963	The molecule is a sialotetraosylceramide containing an 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 a Cer(d18:1/18:0). It has a role as a mouse metabolite and is derived from stearic acid.	CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)[O-])O)NC(=O)C)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O
53465641	The molecule is a diterpene lactone isolated from the whole plants of Ajuga ciliata. It has a role as a 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.	CC[C@H](C)C(=O)O[C@@H]1CC[C@@]([C@]2([C@H]1[C@@]([C@@H](C[C@@H]2OC(=O)C)C)(C)C[C@@H](C3=CC(=O)OC3)OC(=O)[C@@H](C)CC)COC(=O)C)(CCl)O
45259192	The molecule is an N-glycosyl compound consisting of a heteropolycyclic ring system with a glucosyl group attached to one of the indolic nitrogens. It is a N-glycosyl compound, an indolocarbazole, an organochlorine compound and an organic heterohexacyclic compound.	CO[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1O)O)N2C3=C(C=CC=C3Cl)C4=C5C(=C6C7=C(C(=CC=C7)Cl)NC6=C42)C(=O)NC5=O)CO
524	The molecule is an organooxygen compound that is pyruvic acid in which one of the hydrogens attached to a carbon is replaced by a hydroxymethyl group. It is a 2-oxo monocarboxylic acid and an alpha-keto carboxylic acid. It derives from an oxo(pyruvic) acid. It is a conjugate acid of a 2-(hydroxymethyl)-2-oxoacetate.	C(CC(=O)O)C(=O)C(C(=O)O)O
443249	The molecule is a chiral organophosphorus compound containing carboxyl, phosphate, and sulfonic acid groups. It has a role as a microbial metabolite and is generated from the R configuration of a stereogenic center. It derives from a D-glyceric acid. It is a conjugate acid of a phospho-3-sulfonatolactate(2-).	C([C@@H](C(=O)O)O)S(=O)(=O)O.OP(=O)(O)O
135957087	The molecule is a carboxamidine and a purine derivative that derives from a guanosine by methyl substitution at position 8 and N-(propan-2-yl)-L-norvaline substitution at position 5. It has a role as a second messenger and an autophagy inhibitor. It is an N-acyl-L-alpha-amino acid, a purine derivative and a carboxamidine. It is a conjugate acid of a cyclic guanosine 3',5'-(hydrogen phosphate) 2'-ester 5'-ester.	C1=CN(C(=C1)N)C2=C(N=NC(=N2)C(=O)[O-])[NH3+]
25245276	The molecule is a dicarboxylic acid monoester resulting from the formal condensation of one of the carboxylic acid groups of crocetin with the anomeric hydroxy group of beta-D-glucopyranose. It has a role as an intracellular transporter. It is a negatively charged ion, a dicarboxylic acid monoester, and a beta-D-glucoside. It derives from a crocetin and a beta-D-glucose. It is a conjugate base of a beta-D-glucosyl crocetin(1-).	C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)/C=C/C=C(\C)/C(=O)[O-]
7059386	The molecule is a ketoaldonic acid anion. It derives from a D-gluconic acid. It is a conjugate base of a 2-dehydro-D-gluconic acid.	C([C@@H]([C@H]([C@@H](C(=O)[O-])O)O)O)O
11736507	The molecule is a bicyclic diterpenoid with a labdane skeleton; specifically, labda-8(17),13-diene substituted by a (R)-hydroxyl group at position 6 and an alpha-hydroperoxy group at position 7 (the 6R,7S stereoisomer). Isolated from plants such as Pogostemon cablin, it displays moderately cytotoxic activity against cancer cells. It has roles as a metabolite and as an antineoplastic agent. The molecule is a member of labdane diterpenoids, a peroxol, and a tertiary alcohol.	C[C@H]1CCC2=C(CC[C@H](C[C@@H]12)C(=C)C)O[O]
91621	The molecule is a derivative of aminonaphthalenesulfonic acid with a structure consisting of an ethylenediamine moiety substituted on the nitrogens with an acyl iodide group and a 1-sulfonyl-4-naphthyl group. It has a role as a precursor in organic synthesis and exhibits properties as a potential fluorescent probe.	IC(=O)NCCNC1=CC=CC2=C1C=CC=C2S(=O)(=O)O
6405	The molecule is a tertiary alcohol that is 2-methylbutane substituted by a hydroxy group at position 2. It has a role as a solvent and a metabolite. It is an alkyl alcohol and a tertiary alcohol. It derives from a hydride of a neopentane.	CC(C)(C)O
86583476	The molecule is an ammonium ion that is obtained by protonation of the amino group of D-glucosylsphingosine. Major species at pH 7.3. It is a conjugate acid of a D-glucosylsphingosine.	CCCCCCCCCCCCC/C=C/[C@H]([C@H](COC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[NH3+])O
6161511	The molecule is a wax ester obtained by the formal condensation of hexadecan-1-ol with a fatty acid containing a double bond. It derives from a hexadecan-1-ol and a C18 unsaturated fatty acid.	CCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C/CCCCCCCC
136630936	The molecule is a monocarboxylic acid anion that is the conjugate base of deoxyviolaceinic acid, resulting from the removal of the proton from the carboxy group. It has a role as a bacterial metabolite. Major structure at pH 7.3. It is a member of hydroxyindoles and a monocarboxylic acid. It is a conjugate base of a deoxyviolaceinic acid.	C1=CC=C2C(=C1)C(=CN2)C3=CC(=C(N3)C(=O)[O-])C4=CNC5=CC=CC=C54
8758	The molecule is a nitrilotriacetic acid that has a role as a chelating agent. It is characterized by three carboxylic acid groups and one tertiary amine group connected by a central carbon atom. It is used to form complexes with metal ions for various applications.	C(C(=O)O)N(CC(=O)O)CC(=O)O
70680366	The molecule is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 21 carbons and 0 double bonds. It has a role as a Caenorhabditis elegans metabolite. It is a N-acyl-15-methylhexadecasphing-4-enine and a Cer(d38:1). It derives from a 15-methylhexadecasphing-4-enine and a henicosanoic acid.	CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCC(C)C)O
56927854	The molecule is a cationic derivative of L-lysine, where the N(6) hydrogen is replaced with a N-acetylated primary amine group. It has a role as an amino acid derivative, a cation, and a conjugate acid of an N(6)-acetimidoyl-L-lysine anion. The molecular structure includes a chiral center at the alpha carbon, resulting in an L-lysine derivative.	C(C=NNCCCC[C@@H](C(=O)O)N)O
24779490	The molecule is a 2-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as tetradecanoyl. It has a role as a plant metabolite. It is a lysophosphatidylcholine 14:0 and a 2-acyl-sn-glycero-3-phosphocholine. It derives from a tetradecanoic acid.	CCCCCCCCCCCCCC(=O)O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C
91825631	The molecule is a complex containing cyanide, octave carbocations, and iron. It has a role as an inhibitor for multiple enzymes, including EC 1.9.3.1 (cytochrome c oxidase) and EC 1.15.1.1 (superoxide dismutase). It is a one-carbon compound and a pseudohalide anion.	C(=O)=[Fe].C(=O)=[Fe].[C-]#N
57339229	The molecule is a non-proteinogenic alpha-amino acid that is an alanine derivative, featuring a 4-hydroxycyclohex-2-en-1-yl group replacing one of the methyl hydrogens. It is a non-proteinogenic alpha-amino acid, a secondary alcohol, and a monocarboxylic acid amide. 	C1[C@@H]([C@@H](C=C1)O)CC(C(=O)O)N
11431307	The molecule is a 3-oxo-4-methylpregn-5-ene-20-carboxylic acid in which the methyl group is in the alpha-configuration and the 5,20-double bond has E geometry. It is a conjugate acid of a 3-oxo-4alpha-methylpregn-5(10(20))-E-en-20-oate.	C[C@H](CCC(=C)C(C)(C)C(=O)O)[C@H]1CC[C@@]2([C@@]1(CCC3=C2C(=O)C[C@@H]4[C@@]3(CC[C@H](C4(C)C)C)C)C)C
75810	The molecule is a monocarboxylic acid that is acetic acid in which one of the methyl hydrogens has been replaced by an imidazol-4-yl group. It has a role as a mouse metabolite. It is a monocarboxylic acid and a member of imidazoles. It derives from an acetic acid. It is a conjugate acid of an imidazol-4-ylacetate. It is a tautomer of an imidazol-5-ylacetic acid and a 2H-imidazol-4-ylacetic acid.	C1=C(N=C(N1C)CC(=O)O)C
6455816	The molecule is a branched alcohol comprising of a central 2-methylpropane-1,3-diol core with three additional 2-methylpropane-1,3-diol units bonded through ether linkages. It is a tertiary alcohol and a branched-chain lipid. It derives from a 2-methylpropane-1,3-diol.	CC(C)(COP(COC)OC)COP(COC)OC
46891805	The molecule is a 3-sn-phosphatidyl-L-serine in which the acyl substituents at positions 1 and 2 are specified as hexadecanoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl, respectively. It derives from a hexadecanoic acid and an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a 1-hexadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoserine(1-).	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
7020027	The molecule is an L-glutamine derivative that is the amide obtained by formal condensation of the carboxy group of L-glutamine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide, an amino acid amide and an L-glutamine derivative.	C1=CC=C2C=C(C=CC2=C1)NC(=O)CC[C@@H](C(=O)O)N
288	The molecule is a quaternary ammonium ion that is the the conjugate base of carnitine. It has a role as a human metabolite and a mouse metabolite. It derives from a gamma-amino-beta-hydroxybutyric acid. It is a conjugate base of a carnitine.	C[N+](C)(C)C[C@@H](CC(=O)O)O
5280550	The molecule is a monocarboxylic acid derived from trans-sinapic acid, featuring a 4-O-β-D-glucopyranosyl moiety. It has a role as a plant metabolite and a hepatoprotective agent. It is a β-D-glucoside, a monosaccharide derivative, and a dimethoxybenzene. It derives from trans-sinapic acid and is a conjugate acid of 4-O-β-D-glucosyl-trans-sinapate.	COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)/C=C/C(=O)O
464	The molecule is an N-acylglycine in which the acyl group is specified as benzoyl. It has a role as a metabolite. It is a N-benzoylglycine and a secondary carboxamide. It derives from a phenylalanine.	C1=CC=C(C=C1)C(=O)NCC(=O)O
70680302	The molecule is an amino trisaccharide consisting of alpha-KDN, beta-D-galactose and N-acetyl-alpha-D-galactosamine residues linked sequentially (2->3) and (1->3). It has a role as an epitope. It is an amino trisaccharide and a galactosamine oligosaccharide.	C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(=O)C)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@H]([C@@H](CO)O)O)C(=O)O)O)O)CO)O)NC(=O)C)O)O)O
5281236	The molecule is a carotenoid derivative that consists of beta,beta-carotene bearing an oxo substituent at position 1 and 21, and a cyclopropylcarboxy group at the 16'-position. It is an enone, a carotenoid and a triterpenoid.	CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C(=O)CCC2(C)C)C)\C)\C)/C)/C
695679	The molecule is a thioimidazole in which the hydrogen at position 2 is substituted by a 2-phenylpyrido[1,2-b]pyridazin-3-yl group. It is a thioimidazole, a pyridopyridazinone, and an imidothiocarbonyl compound. It has a role as a selective YAP-TEAD protein-protein interaction inhibitor.	C1=CC=C(C=C1)C2=NOC(=N2)C3=CC=CS3
108158	The molecule is an S-substituted glutathione that is glutathione in which the mercapto hydrogen has been replaced by a chloromethyl group. It is a chlorinated compound and an L-cysteine derivative. It is a conjugate acid of a S-(chloromethyl)glutathionate(1-).	CSCCl[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
91847324	The molecule is a trisaccharide consisting of alpha-D-galactopyranose, beta-D-galactopyranose, and D-glucofuranose residues joined in sequence by (1->4) glycosidic linkages. It derives from a cellobiose and an alpha-lactose.	C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](OC1O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O[C@@H]3[C@H]([C@@H]([C@@H]([C@H](O3)CO)O)O)O)O
53354912	The molecule is a benzoate ester that is methyl 2,5-dihydroxybenzoate substituted by a prop-2-en-1-yl group at position 4 which in turn is substituted by a 3-hydroxy-4-methoxyphenyl substituent at position 1. It has been isolated from Pterocarpus santalinus. It has a role as a metabolite and a plant metabolite. It is a member of hydroquinones, a benzoate ester and an aromatic ether.	COC1=C(C=C(C=C1O)C(C=CC2=CC(=C(C=C2)OC)O)O)O
46878511	The molecule is the hydrochloride salt of eptastigmine, a tertiary alcohol that consists of cyclopenta-1,3-diene substituted by hydroxy, phenyl, and N-ethylpiperidin-1-yl groups at position 1. Eptastigmine is a parasympathomimetic cholinergic agent, and has potential use as a cholinesterase inhibitor for the treatment of Alzheimer's disease. It is a member of piperidines, a tertiary alcohol, and a cyclopentene derivative.	CN1[C@@H](C2(CCCCC2)N3CCCCC3)CC3=CC=CC=C13.Cl
6918933	The molecule is a cyclic aliphatic alcohol with an aromatic ring substituted by a methoxy group and possessing a chiral center. It has a role as an opioid analgesic, a serotonin uptake inhibitor, a serotonergic antagonist, an adrenergic uptake inhibitor, a delta-opioid receptor agonist, a kappa-opioid receptor agonist, a mu-opioid receptor agonist, an antitussive, a muscarinic antagonist, a capsaicin receptor antagonist, and a nicotinic antagonist. It can also act as a metabolite in certain organisms.	C[C@@H]1CC(=O)N[C@H](C)[C@@H]1O.CC[C@H]([NH3+])C2=C3C=CC=CC3=NO2
86289912	The molecule is a trehalose mycolate compound consisting of one trehalose moiety esterified at the 6-position with a mycolate group. It is a monoacyl alpha,alpha-trehalose and a trehalose mycolate.	CCCCCCCCCCCCCCCC1CC1CCCCCCCCCC2CC2CCCCCCCC(CCCCCCCCCCCCCCCC(CC3CCCCCCCCCCCCC3CCCCCCC/C=C/CCCCC(CCCCCC)O)C(=O)OC[C@H]4O[C@@H]([C@@H]([C@H]([C@@H]4O)O)O)O[C@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)COC(=O)C(CCCCCC/C=C/CCCCC(CCCCCCCCCCC6CC6CCCCCCCC1CC(CCCCC)1CCCCCCCCC2CC2CCCCCC(C)C)=O)CCCCCCCCCCCCCCCCCC)
45266861	The molecule is a branched amino pentasaccharide consisting of a central core formed by sequential-linkage of beta-D-Galactose, beta-D-GalNAc, and beta-D-Galactose. The second galactose residue has an alpha-Neu5Ac-(2->3) linkage, and the terminal glucose is attached via a beta-(1->4) linkage. It is an amino pentasaccharide and has a role in ganglioside biosynthesis.	CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)NC(=O)C)CO)O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5O)O)O)CO)O)O[C@@]6(C[C@@H]([C@H]([C@@H](O6)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O
25164050	The molecule is a bisindole alkaloid that is quinone bearing hydroxy substituents at positions 2 and 5, an ethyl group at position 3 and two indol-3-yl groups at positions 3 and 6. Isolated from the culture broth of Chrysosporium merdarium, it acts as an inhibitor of HIV-1 protease and EGF-R protein tyrosine kinase. It has a role as a metabolite, a HIV protease inhibitor and an epidermal growth factor receptor antagonist. It is a bisindole alkaloid and a member of dihydroxy-1,4-benzoquinones.	CC(C)(C)N1C=C(C(=O)C(=C(C1=O)OC)C2=CN(C(=C2)C(C)(C)C)C(C)(C)C)OC
9543177	The molecule is a member of the class of amino-nitrotoluenes that is 4-amino-6-nitrotoluene substituted by a carbamoyl group at position 2. It has a role as a xenobiotic metabolite. It is an amino-nitrotoluene and a member of carbamates.	CC1=C(C=C(C=C1[N+](=O)[O-])NC(=O)C)N
121232693	The molecule is a cyclodepsipeptide antibiotic that is isolated from Streptomyces sp. SNA15896 and also exhibits antitumour activity. It has a role as a bacterial metabolite. It is a cyclodepsipeptide, a dithioacetal, a heterodetic cyclic peptide, a hydroxyquinoline and a peptide antibiotic.	C[C@@H]1N[C@H]([C@@H](C)O)C(=O)N[C@H]([C@@H](C)SC)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@H]([C@@H](C)SC)C(=O)N[C@@H](C2=CC=C3C(=C2)N(C(=C3)O)C)C(=O)N1
9926791	The molecule is a chiral 1-aminocyclopentane derivative with kinase inhibitor activity. It features a pyrrolo[2,3-d]pyrimidine core connected to an aminocyclopentyl group via carbonyl and methylamino linkages. A nitrile moiety is present on the carbonyl side chain.	CN1C=C(C2=C1C=NC=N2)N(C)C3CC(CCN3C(=O)C#N)C
87179336	The molecule is a primary fatty amide resulting from the formal condensation of the carboxy group of (9Z)-tridec-9-enoic acid with ammonia. It derives from a (9Z)-tridec-9-enoic acid.	CCCC/C=C\CCCCCCCCC(=O)N
5282310	The molecule is a N-acylsphingosine in which the ceramide N-acyl group is specified as tetracosanoyl. It has a role as a Bos Taurus metabolite. It is a N-acylsphingosine and a Cer(d44:1). It derives from a tetracosanoic acid.	CCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCCCCC)O
5366506	The molecule is a carotenoid that is gastroxanthin in which the hydroxy group attached to the 2 and 2' carbon atoms has been replaced by a methoxy group. It is a carotenoid ether, a tertiary alcohol and a member of xanthophylls. It derives from a gastroxanthin.	C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C=C(\C=C\C(=O)C(OC)(C)C)/C)/C)/C)/C=C/C=C(/C=C/C=C(/C=C/C(=O)C(OC)(C)C)\C)\C
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.	C1=CC(=C(C=C1C2=C(C=C3C(=CC(=CC3=O)O)O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O
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.	CC1=CC(=O)C2=CC3=C(C=C(C(=C3C(=C2O1)OC)O)OC)O[O-]
11859618	The molecule is a derivative of tropane having a hydroxy group at the 3-position. It has a role as a mouse metabolite. It is a conjugate base of a tropinium.	CN1[C@@H]2CC[C@H]1CC(C2)[NH3+]
70678637	The molecule is a ceramide phosphoinositol 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 is a conjugate base of an Ins-1-P-Cer(t18:0/2,3-OH-24:0)(1-).	CCCCCCCCCCCCCCCCCCCCCC(C(C(=O)N[C@@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)[C@@H](C(CCCCCCCCCCCCCC)O)O)O
71668320	The molecule is a heptadecenoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (7Z)-heptadec-7-enoic acid. It is a conjugate acid of a (7Z)-heptadec-7-enoyl-CoA(4-).	CCCCC/C=C\CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
53239716	The molecule is an amino disaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose and beta-D-mannopyranose joined in sequence by a (1->2) glycosidic bond. It is an amino disaccharide and a member of acetamides. It derives from a beta-D-mannose and a N-acetyl-beta-D-glucosamine.	CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O)CO)O)O)CO)O)O
6741	The molecule is 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.	C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@H]2[C@@]4(C1=CC(=O)C=C4)C)O)C)(C)O
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-).	C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)[NH3+])O)O)OP(=O)(O)O
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 addition of acetyl groups to 40% of the O-6 positions of the GlcNAc residue and to either O-3 or O-4 of many of the Rha(III) residues (30% to O-3; 20% to O-4). The structure provided is representative of that in Shigella flexneri serotype Y and shows the most common repeating unit. It has a role as an antigen.	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@H]([C@@H](O[C@H]([C@@H]2O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@H]4O)COC(=O)C)O)NC(=O)C)O)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)OC(=O)C)O)O)O
53481777	The molecule is an N-hydroxyhexadecenoylsphingosine-1-phosphocholine in which the N-acyl group is specified as (5Z)-3-hydroxyhexadec-5-enoyl. It has a role as a human urinary metabolite.	CCCCCCCCC/C=C/[C@H]([C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CC(CCCCC/C=C\CCCCC)O)O
23677060	The molecule is an inorganic sodium salt composed of a sodium cation and the arsenate monoanion. It has a role as a poison and an environmental contaminant. It contains an arsenate(1-).	O[As](=O)([O-])O.[Na+]
6558437	The molecule is a piperazine-2-carboxylic acid having (R)-configuration. It is a conjugate acid of a (R)-piperazine-2-carboxylate. It is an enantiomer of a (S)-piperazine-2-carboxylic acid. It is a tautomer of a (R)-piperazine-2-carboxylic acid zwitterion.	C1CN[C@H](CN1)C(=O)O
16755646	The molecule is a polar amino acid zwitterion of ornithine. It is an ornithinium(1+) and a polar amino acid zwitterion. It is a conjugate base of an ornithinium(2+). It is a conjugate acid of an ornithinate.	C(CC(C(=O)O)N)[NH3+]
57483975	The molecule is an organic ammonium salt consisting of equimolar amounts of chlorfenac(1-) anions and ammonium cations. It has a role as an agrochemical and a herbicide. It contains a chlorfenac(1-) and an ammonium ion. It is a conjugate acid of a chlorfenac.	C1=CC(=C(C(=C1Cl)CC(=O)[O-])Cl)Cl.[NH4+]
15222911	The molecule is a pentamethoxyflavone, with methoxy groups at C-3',-4',-5, -6, and -7. It has a role as an antioxidant and a plant metabolite. It is a dimethoxyflavone, a trimethoxyflavone, and a member of hydroxyflavone derivatives. It has been isolated from various plant species, such as Eupatorium triplinerve and Justicia hyssopifolia.	COC1=CC(=CC(=C1O)OC)C2=C(C(=O)C3=C(C=C(C=C3O2)OC)O)OC
147311	The molecule is a member of the class of indoles that is indoline substituted by hydroxy groups at positions 3 and 6. It is a member of indoles and a member of phenols. It derives from a hydride of an indoline.	C1C(C2=CC(=C(C=C2N1)O)O)O
91862037	The molecule is a disaccharide consisting of L-threo-hex-4-enopyranuronosyl and 2-deoxy-2-(sulfoamino)-D-glucopyranosyl residues joined in sequence by a (1->4)-glycosidic bond and having a sulfonylamino group at O-2 and an O-sulfonyl group at O-6. It is an oligosaccharide sulfate and a member of sulfamic acids and enols.	C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)NS(=O)(=O)O)O)O[C@H]2[C@@H]([C@H](C(=C(O2)C(=O)O)O)O)OS(=O)(=O)O)O
4125251	The molecule is an organic cation that has a role as a fluorescent probe. It is a member of phenanthridines, a monocarboxylic acid amide, and an organic zwitterion. The structure contains a phenanthridine nucleus and N,N,N-trimethyl-1,6-diaminohexane side chain.	C12=CC=CC=C1C(=C3C=CC=CC3=[N+]2[Fe-3]45(ON4C=CC=CC5C67C=CC=CC6C=C7)ON8C=CC(=CC9=[N+]8[Fe-3]%10(ON%10C=CC=CC%11C%12=CC=CC=C%12C(=%11)[N+]%10[Fe-3](ON4C=CC=CC5C6C=C(ON=3)C=CC7=C6C=CC=C7)C12=CC=CC=C1C(=C3C=CC=CC3=[N+]2[Fe-3]45(ON8C=CC(=CC9=N%11)C)C(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-])C(=O)[O-].C(=O)[O-])C(=O)[O-]
86289180	The molecule is a long-chain polyunsaturated fatty acid anion that is the conjugate base of (14Z,17Z,20Z,23Z)-tetracosatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion, a straight-chain fatty acid anion, and a polyunsaturated fatty acid anion. It is a conjugate base of a (14Z,17Z,20Z,23Z)-tetracosatetraenoic acid.	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)[O-]
444796	The molecule is an oligonucleotide comprised of three thymidine residues connected via 3'->5' phosphodiester linkages. It has a role as an epitope. It contains a thymidine 5'-monophosphate residue.	CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O[C@H]3C[C@@H](O[C@@H]3COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O)N5C=C(C(=O)NC5=O)C)N6C=C(C(=O)NC6=O)C)N7C=C(C(=O)NC7=O)C)O
6654	The molecule is a bicyclic hydrocarbon with a molecular formula of C10H16, representing a bicyclo[4.1.0]heptane core found in several natural products. It is a monocyclic terpene and a charged acyclic hydrocarbon with two methyl groups, one at the bridgehead ro and one at position 4.	CC1CCC2CC1C2(C)C
86290146	The molecule is a 3-oxo-fatty acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxodotriacontanoic acid. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, and a mouse metabolite. It is an 11,12-saturated fatty acyl-CoA and an ultra-long-chain 3-oxo-fatty acyl-CoA. It derives from a 3-oxodotriacontanoic acid. It is a conjugate acid of a 3-oxodotriacontanoyl-CoA(4-).	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
11235450	The molecule is a diterpenoid isolated from the seeds of Momordica charantia 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 diterpene lactone, an enone, a tertiary alcohol, and an aromatic ketone.	CC(=O)O[C@H]1C[C@H](C([C@]2([C@]1([C@H]3CC4=C(C=CO4)C(=C)[C@@H]3CC2)C)O)(C)C)OC(=O)C
37873	The molecule is an alpha,beta-unsaturated monocarboxylic acid that is ethene substituted by a hydroxy group at position 2 and a carboxy group at position 3. It has a role as a metabolite, a solvent, a plant metabolite, and a human metabolite. It is a conjugate acid of a 2-hydroxypropenoate.	C=C(C(=O)O)O
70678984	The molecule is the dianion of alpha-D-ribose 1-methylphosphonate 5-phosphate obtained by deprotonation of both phosphate OH groups; major species at pH 7.3. It is an organophosphate oxoanion and an organophosphonate oxoanion. It is a conjugate base of an alpha-D-ribose 1-methylphosphonate 5-phosphate.	CP(=O)([O-])O[C@@H]1[C@@H]([C@@H]([C@H](O1)COP(=O)([O-])O)O)O
73427387	The molecule is a ganglioside with a ceramide aglycone carrying a GM2 headgroup and a N-palmitoylsphingosine N-acyl group. It is a N-palmitoyl-GM2 ganglioside with a hexadecanoic acid acyl group and a glycan structure.	CCCCCCCCCCCCCC[C@H]([C@H]([C@H](C=C(O[C@@H]1[C@H]([C@H]([C@@])]([C@@H](O1)COC(=O)CCCCCCCC2=CC=CC=C2)O)O)O)NC(=O)CCCCCCCC2=CC=CC=C2)O)O
70678555	The molecule is a precorrin carboxylic acid anion obtained by global deprotonation of the carboxy groups of cobalt-precorrin-7. It is a conjugate base of a cobalt-precorrin-7.	CC1=C2[C@@]([C@@H](C(=N2)C=C3NC(=CC4=C(C(=C([N-]4)C=C5[C@@]([C@@H](C(=N5)C=C1[N-]3)CCC(=O)[O-])(C)CC(=O)[O-])CC(=O)[O-])CCC(=O)[O-])CCC(=O)[O-])(C)CC(=O)[O-])CC(=O)[O-].[Co]
132472302	The molecule is a steroid sulfate that is cholesta-5,20-dien-3beta-ol in which the sulfate group is attached to the 27-position. It has a role as a human metabolite and a mouse metabolite. It is a cholestane, a cholestadiene, a cholestene conjugate sulfate, and a secondary alcohol. It derives from a cholesta-5,20-diene.	C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)[C@@H]4[C@@]3(C[C@H]([C@H](C4)O)OS(=O)(=O)O)C)C)[C@@H]([C@@H]([C@@H](C)C(C)C)O)O
102574038	The molecule is a 3-hydroxy steroid that is 5alpha-stigmastane which is substituted at the 3beta position by a hydroxy group and at the 26 position by a methoxy group. It has a role as an anticholesteremic drug and a plant metabolite. It is a 3-hydroxy steroid and a member of phytosterols. It derives from a hydride of a 5alpha-stigmastane.	C[C@H](CCC[C@@H](C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C.CO
11338503	The molecule is a retinyl ester obtained by formal condensation of the carboxy group of heptanoic acid with the hydroxy group of all-trans-retinol. It is a heptanoate ester and a retinyl ester. It derives from an all-trans-retinol.	CCCCCCC(=O)OC/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(CCCC1(C)C)C
5289590	The molecule is the straight-chain keto form of L-tagatose. It has a role as a bacterial xenobiotic metabolite. It is an enantiomer of a keto-D-tagatose.	C([C@H]([C@@H](C(=O)CO)O)O)
11551966	The molecule is a benzoate ester obtained by the formal condensation of the carboxy group of benzoic acid with the hydroxy group of hexadecanol. It has a role as a surfactant, a plant metabolite, and antimicrobial agent. It derives from a hexadecan-1-ol.	CCCCCCCCCCCCCCCCOC(=O)C1=CC=CC=C1
135411	The molecule is a tetracyclic triterpenoid that is a derivative of the amyrin triterpenes. It consists of an adamantane skeleton with a naphthoic acid ring connected to the 28-position. It has a role as an antibacterial and anti-inflammatory agent. It is a member of naphthoic acids and a member of adamantanes.	OC1=CC=C(C=C1C2=C3C=CC=CC3=CC=C2C(=O)O)C4C5CC6CC(C5)CC6(C4)
23723101	The molecule is a pair of two organic molecules: the first one is an organochlorine compound, which is formed by the substitution of one of the benzylic hydrogens of 2-(4-chlorobenzyl)pyridine with a 2-(dimethylamino)ethoxy group. It is a member of pyridines and a tertiary amino compound. The second molecule is a fumaric acid, a dicarboxylic acid with the formula C4H4O4. It has a role as an antimicrobial agent, anti-inflammatory agent, and an antipsoriatic drug. It is a conjugate acid of a fumarate anion and an enoic acid.	CN(C)CC[C@@H](COC(N)=O)C1=CC=CC=N1.C(=C\C(=O)O)\C(=O)O
14057236	The molecule is a hydroperoxyoctadecatrienoic acid that is (9Z,11E,15Z)-octadecatrienoic acid carrying a hydroperoxy substituent at position 13. It is a hydroperoxy fatty acid, a long-chain fatty acid, a polyunsaturated fatty acid, and an octadecanoid. It is a conjugate acid of a (9Z,11E,15Z)-13-hydroperoxyoctadecatrienoate.	CC/C=C\CC(/C=C/C=C\CCCCCCCC(=O)O)OO
71627260	The molecule is a mannopolysaccharide derivative consisting of nine alpha-D-mannose residues connected in a branched arrangement, with complex glycosidic linkages at multiple positions. It has a role as an epitope and is an oligosaccharide.	C(CCN)CCO[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O
12473	The molecule is a pyrrolecarboxylic acid in which the carboxy group is located at position 2. It is a conjugate acid of a 2-pyrrolecarboxylate. It is a mancude organic heteromonocyclic parent, a pyrrole, and a monocarboxylic acid.	C1=C(NC=C1)C(=O)O
151842	The molecule is a hydroxy fatty acid, consisting of 24 carbon atoms with a single hydroxy substituent at position 10 and a carboxy group at position 23. It is a long-chain fatty acid and a conjugate acid of a 10-hydroxytetracosanoate. It derives from a tetracosanoic acid.	CCCCCCCCCCCC(CCCCCCCCCCCC(=O)O)O
25245298	The molecule is an ammonium ion that is obtained by protonation of the amino group of D-glucosylsphingosine. Major species at pH 7.3. It is a conjugate acid of a D-glucosylsphingosine.	CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)N)O
53239801	The molecule is a purine ribonucleoside 5'-monophosphate that is adenosine 5'-monophosphate, where one of the hydroxy groups of the phosphate has been condensed with propionic acid, forming a zwitterion as one proton is transferred from the phosphate to the nitrogen atom in the propionic acid residue; major species at pH 7.3. It derives from adenosine 5'-monophosphate and a propionic acid. It is a conjugate acid of a propanoyl-AMP(1-) and a conjugate base of a propanoyl-AMP.	CCC(=O)OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O
13344	The molecule is a potassium salt of citrate, consisting of three potassium ions and one citrate(3-) ion. It has a role as a food acidity regulator, anticoagulant, alkalinizing agent, and buffering agent. It contains a 3-carboxy-3-hydroxypentanedioate.	C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[K+].[K+].[K+]
56927709	The molecule is a conjugate acid of 7''-O-phosphohygromycin B arising from protonation of the three amino groups. It is an ortho ester and a hygromycin. It is a conjugate acid of a 7''-O-phosphohygromycin B(1+).	CN[C@H]1C[C@H]([C@@H]([C@H]([C@@H]1O)O[C@H]2[C@@H]3[C@H]([C@H]([C@H](O2)CO)O)O[C@@]4(O3)[C@@H]([C@H]([C@H]([C@H](O4)C(CO)N)O)O)O)O)[NH3+])N[NH3+][NH3+]
53477664	The molecule is an organic triphosphate formed by the condensation between the gamma-phospho group of thymidine 5'-triphosphate and ethanol. It derives from a thymine nucleotide and an ethanol.	CCOP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1C[C@@H](O1)N2C=C(C(=O)NC2=O)C
5281887	The molecule is a steroid glucosiduronic acid that is 17beta-estradiol in which the hydroxy hydrogen at position 17 has been replaced by a beta-D-glucuronyl residue. It is a steroid glucosiduronic acid, a 3-hydroxy steroid, a member of phenols and a beta-D-glucosiduronic acid. It derives from a 17beta-estradiol. It is a conjugate acid of a 17beta-estradiol 17-O-(beta-D-glucuronide)(1-).	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O
54679752	The molecule is a member of the class of xanthones that is xanthone substituted by hydroxy groups at positions 1, 3, 5, and 7. It has a role as an antioxidant, an antineoplastic agent, an apoptotic agent, and an antimalarial agent. It derives from a xanthone. It is a conjugate acid of a 1,3,5,7-tetrahydroxyxanthone(4-).	C1=C(C=CC=C1O)C2=C(C=C(C(=O)O2)O)C3=CC(=C(C=C3)O)O
138911140	The molecule is a flavonoid oxoanion resulting from the deprotonation of the hydroxy group at positio 7 of the flavonoid moiety of myricetin 3-O-[(6-O-acetyl-beta-D-glucosyl)-(1->2)-alpha-L-rhamnoside]. Identified in PMID: 23549747 Fig. S21 peak 4. It derives from a myricetin 3-O-[beta-D-glucosyl-(1->2)-alpha-L-rhamnoside](1-). It is a conjugate base of a myricetin 3-O-[(6-O-acetyl-beta-D-glucosyl)-(1->2)-alpha-L-rhamnoside].	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)C)O)O)O)O)O
452704	The molecule is an organic sodium salt which 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-).	C1=CC(=C(C=C1C2=C3C(=C(C=O2)Br)[N+](=O)[O-])OC4=C3C=C(C=C4O)[N+](=O)[O-])Br
86289525	The molecule is a flavonoid oxoanion obtained by deprotonation of the hydroxy group at position 7 of pseudobaptigenin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as a metabolite and an antioxidant. It is a conjugate base of a pseudobaptigenin.	COC1=CC(=C(C=C1C2=COC3=CC(=C(C=C3C2=O)O)O)[O-])O
97051	The molecule is a tripeptide consisting of L-proline, glycine, and a second glycine unit joined in sequence by peptide linkages. It has a role as a metabolite and derives from a L-proline and two glycine residues.	C1C[C@H](N(C1)C(=O)CNC(=O)CN)C(=O)O
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.	C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)OCCCCCN)CO)O)O)O
72551578	The molecule is a HEPE with hydroxylation at position 20 of all-cis-5,8,11,14,17-icosapentaenoic acid. It has roles as a human metabolite and a mouse metabolite. It is a homoallylic alcohol and a conjugate base of a 20-HEPE. It derives from an all-cis-5,8,11,14,17-icosapentaenoic acid.	CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)[O-]CCCCCCO
121232656	The molecule is a benzofuran derivative containing a sulfonate moiety. It is a member of the class of 1-benzofurans and displays an alpha,beta-unsaturated monocarboxylic acid structure. It has a role as a plant metabolite and can be derived from ferulic acid. Additionally, it is a conjugate acid of a carboxylate anion.	COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C=C3)OS(=O)(=O)O)OC)/C=C/C(=O)O
439972	The molecule is an indole alkaloid derived from strictosidine with a methoxycarbonyl group at position 21. It has a role as a plant metabolite. It is an indole alkaloid, a carboxylic ester, and an organic heteropentacyclic compound. It derives from a strictosidine skeleton.	CCC1=C[C@H]2C[C@]3([C@@H]1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC
44389277	The molecule is a cyclic ester containing a butanedioic acid, with an attached catechol ring. This structure is found in a variety of natural products and is a common subunit in bioactive compounds. It is a member of dihydroxybenzenes, a lactone, and a cyclic ester.	C1CC(=O)OC1CC2=CC(=C(C=C2)O)O
57339222	The molecule is a dipeptide formed from L-leucine and L-lysine residues, obtained by the condensation of the carboxyl group of L-leucine and the amino group of L-lysine. It is a dipeptide with a role as a metabolite and is derived from L-leucine and L-lysine.	C[C@H](C[C@H](N)CC(=O)[O-])[C@@H](C(=O)NCCCC[C@@H](C(=O)O)N)N
129320291	The molecule is an indole alkaloid cation with a fused tricyclic structure, obtained by protonation of the tertiary amino group. It exhibits a planar aromatic ring and a nitrogen-containing heterocycle. It is a conjugate acid of a 3-epi-didehydrodeoxyvincaleukoblastine.	CC[C@]12C[C@@](C3=NC4=C([C@]35[C@H]1[NH+](CC5)CC=C2)C=CC(=C4)OC)(C(=O)OC)O
15276226	The molecule is a monoterpenoid that is octa-1,6-diene substituted by methyl groups at positions 3 and 7, a hydroxy group at position 3, and a keto group at position 1. It has a role as a plant metabolite, a volatile oil component, and a fragrance. It is an alpha,beta-unsaturated ketone and a monoterpenoid.	C/C=C/C(C(C)(C=O)O)C
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.	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)NC(=O)C)O)O
135398680	The molecule is a diphosphate compound obtained by deprotonation of the diphosphate OH groups of GDP-alpha-D-mannose. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a GDP-alpha-D-mannose.	C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O[C@@H]4[C@H]([C@@H]([C@@H]([C@@H](O4)CO)O)O)O)O)O)N=C(NC2=O)N
129011070	The molecule is an androstanoid that is 5alpha-dihydrotestosterone carrying an additional hydroxy susbstituent at position 19. It has a role as a human urinary metabolite. It is a 19-hydroxy steroid, a 3-oxo-5alpha-steroid, an androstanoid and a 17beta-hydroxy steroid. It derives from a 17beta-hydroxy-5alpha-androstan-3-one. It derives from a hydride of a 5alpha-androstane.	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CC[C@@H]4[C@@]3(CCC(=O)C4)C[C@@H](C)O
152841	The molecule is a member of the class of depsidones that is 3,4-dihydro-2H,7H-chromeno[7,6-b][1,4]benzodioxepine substituted by a chloro group at position 9, a hydroxy group at position 10, methyl groups at positions 2, 2, 5 and 8, a formyl group at position 11 and oxo groups at positions 4 and 7. Isolated from Chaetomium brasiliense it exhibits antimalarial and cytotoxic activities. It has a role as an antimalarial, an antineoplastic agent and a Chaetomium metabolite. It is an aldehyde, a member of depsidones, a member of phenols, an organic heterotetracyclic compound and an organochlorine compound.	CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=C4C(=O)CC(OC4=C3(Cl)O)(C)C)C)C=O)O
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.	C1=CC(=C(C=C1C2=CC3=C(C4=C(O2)C=C(C(=C4)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C(=O)C=C3)O)O
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 primary alcohol.	CCCC(CCC1=CC(=C(C(=C1)O)[C@@H]2C=C(CC[C@H]2C(=C)C)C)O)O
9986866	The molecule is a naphthopyranomycin B1 that is a naphthopyran resulting from the oxidative dimerization of two theophyllomicrons. It is a member of naphthopyrans, an acetate ester, a cyclic ketone, and a benzoate ester. It has a role as a bacterial metabolite. It derives from a theophyllomicron.	CO[C@H]1CC2=CC(=C(C3=C(C(=O)C4=C(C=CC(=C4)OC)C3=C2)C(=O)OC)O)C(=C5C=CC6=C(C(=O)C7=C(C=CC(=C7)OC)C6=C5O)C(=O)OC)O1
10430190	The molecule is an organic phenanthrene that is 2,3,7,8-tetramethoxy phenanthrene featuring a diethylamino group at position 9. It is an aromatic ether, an organic heteroacene, and a tertiary amino compound. It is a substituted phenanthrene with methoxy groups at positions 2, 3, 7, and 8, as well as a diethylamine group at position 9.	COC1=C(C=C2C(=C1)C(=C3C(C2=CC=C3)C)OC)NC(C)CO
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.	C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O
6419706	The molecule is a gluconate compound having D-configuration. It has a role as an Escherichia coli metabolite. It is a conjugate base of a D-gluconic acid. It is an enantiomer of a L-gluconate.	C([C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O)O
11127621	The molecule is a 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 carboxy groups. It is a member of bipyridines and an arenedicarboxylic acid.	CC1=CC(=NC=C1)C2=NC=CC(=C2)C(=O)O
16599	The molecule is an iminium salt composed of 4-({4-[methyl(4-methylphenyl)amino]naphthalen-1-yl}methylidene)-N,N-dimethylaniline and chloride ions in a 1:1 ratio. It belongs to the azine dyes and is used as a bluing agent in laundry and other industry applications. It has a role as a histological dye and a fluorochrome. It is an organic chloride salt and an iminium salt. It contains a Victoria blue 4R(1+).	CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[NH+]C3=CC=CC4=CC=CC=C34)C5=CC=CC=C25)C6=CC=C(C=C6)N(CC)C.[Cl-]
17756116	The molecule is a benzodiazepinedione and an organic heterotricyclic compound. It has a role as a non-opioid analgesic and an anticonvulsant. It is a carbonyl compound, a cyclic ketone, and a benzodiazepinedione. It is a derivative of a diazepam.	CC1=CC2=C(C(=C(C(C=CC=C3)=C3[N+](=O)[O-])C2=C1C)C(=O)COC)OC
25246140	The molecule is a lipid A oxoanion obtained via deprotonation of the carboxy and phosphate OH groups of (KDO)2-(palmitoleoyl-myristoyl)-lipid A; major species at pH 7.3. It is a conjugate base of a (KDO)2-(palmitoleoyl-myristoyl)-lipid A.	CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)(O)O)CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O)O[C@@]3(C[C@H]([C@H]([C@H](O3)[C@@H](CO)O)O)O)C(=O)O)C(=O)O)OC[C@@H]4[C@H]([C@@H]([C@H]([C@H](O4)OP(=O)(O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCC
99642563	The molecule is an N-acyl-(2S)-hydroxyglycine resulting from the formal condensation of octanoic acid (caprylic acid) with the amino group of (2S)-hydroxyglycine. It derives from an octanoic acid. It is a conjugate acid of a N-octanoyl-(2S)-hydroxyglycinate.	CCCCCCCC(=O)N[C@H](C(=O)O)O
136249538	The molecule is a nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of GDP-N-acetyl-alpha-D-perosamine; major species at pH 7.3. It is a conjugate base of a GDP-N-acetyl-alpha-D-perosamine.	C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=C(NC4=O)N)O)O)O)O)NC(=O)C
126456491	The molecule is the ketoaldonic acid phosphate formed formally from 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 (S)-2-hydroxy-3-oxo-4-(phosphonatooxy)butanoate(3-). It is an enantiomer of a (R)-2-hydroxy-3-oxo-4-(phosphonooxy)butanoic acid.	C(C(=O)[C@H](C(=O)O)O)OP(=O)(O)O
7368	The molecule is a member of (trifluoromethyl)benzenes and represents a benzene ring with a trifluoromethyl group at position 1. It is used as building blocks in the preparation of various pharmaceutical, agrochemical, and polymeric materials. It is also a bioactive small molecule.	C1=CC=C(C=C1)C(F)(F)F
5282317	The molecule is the tetrahydrate form of the calcium salt of mupirocin. The anhydrous 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-).	C[C@@H]([C@@H](O)C)[C@@H]1O[C@H]1C[C@@H]2[C@H]([C@H]([C@@H](OC2)C/C(=C/C(=O)OCCCCCCCCC(=O)[O-])/C)O)O.C[C@@H]([C@@H](O)C)[C@@H]1O[C@H]1C[C@@H]2[C@H]([C@H]([C@@H](OC2)C/C(=C/C(=O)OCCCCCCCCC(=O)[O-])/C)O)O.[Ca+2].[H2O].[H2O]
7269401	The molecule is a muconate that is the dianion obtained by the deprotonation of both the carboxy groups of trans,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 trans,trans-muconic acid.	C(=C/C(=O)[O-])\C=C/C(=O)[O-]
111804	The molecule is an arenesulfonic acid that is 4-[(2,4-dimethylphenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid with all sulfo groups in their fully protonated form. It has a role as a histological dye, a cardiotoxic agent and a carcinogenic agent. It is a member of azonaphthalenes and an arenesulfonic acid. It is a conjugate acid of a 4-[(2,4-dimethylphenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonate.	CC1=C(C=C(C=C1)N=NC2=C3C=CC(=CC3=C(C=C2O)S(=O)(=O)O)S(=O)(=O)O)C
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.	C1[C@@H](N=C(S1)C2=CNC3=CC=CC=C32)C(=O)O
6755	The molecule is a hydroxy-1,4-naphthoquinone that is 1,4-naphthoquinone substituted by a hydroxy group at position 2. It is a naturally occurring phenolic compound found in various plant species, including Juglans regia and Alkanna tinctoria, and is known for its dye, antifungal, and anticancer properties. It has a role as a plant metabolite, a dye, an antinematodal agent, and an antimicrobial agent. It is a member of hydroxyquinones and a naphthalene-1,2,4-trione derivative.	C1=CC2=C(C(=C1)O)C(=O)C(=C2)O
121412669	The molecule is a member of the class of ureas that is urea in which each of the amino groups has had one of the attached hydrogens replaced by a carboxy group. It derives from a urea-1-carboxylic acid and a carbamic acid. It is a conjugate acid of a 1,3-dicarboxyurea(1-).	C(=O)(NC(=O)N)NC(=O)O
177447	The molecule is a sulfide anion containing the stable isotope of sulfur with atomic mass 35.967081 and nuclear spin 3/2. It has a role as a human metabolite and is a conjugate base of a hydrogen sulfide.	[36SH2]
9883933	The molecule is a carbamate ester resulting from the formal condensation of the carboxy group of tiagabine with isopropyl alcohol. It has a role as a prodrug, an anticonvulsant, and a GABA reuptake inhibitor. It is a carbamate ester, a large cyclic molecule, and contains a piperidine ring. It derives from tiagabine.	CC(C)C(=O)OCCOC(=O)NCC1CCCCC1CC(=O)O
5479113	The molecule is a diterpenoid of the class of daphnane-type terpenes. It is isolated from Trigonostemon reidioides and has been shown to exhibit insecticidal activity. It has a role as a metabolite and an insecticide. It is a diterpenoid, an ortho ester, an epoxide and a terpene lactone.	C[C@H]1[C@@H]2CC[C@@H]1[C@@H](/C=C\C=C\C(=O)O[C@H]3CC[C@@H]4[C@@]3([C@@H]([C@@]5([C@@H](O5)[C@@H]6[C@]47[C@@H]([C@H]8[C@]([C@@H]6O[C@](O8)(O7)C9=CC=CC=C9)([C@](C2)(C)O)O)C)CO)O)O)OC(=O)C1=CC=CC=C1
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.	CC(C)C1=C(C=C2C(=C1)CC[C@@H]3[C@]24CCC[C@@]3(CO[C@@H]4O)C)O
46242512	The molecule is a hexahydroindene derivative that has a spiro lactone ring system and a trans-stilbene unit. It is isolated from the marine sponge Hyrtios erecta and possesses moderate anti-inflammatory activity. It is an indane, a spiro compound, a mono-oxacycle, and a member of stilbenes.	CC1=CC=CC=C1C(=O)OC2(C[C@@H]3[C@]4(C2C)CCC(=O)O4)[C@@]5(C3)CCC(=C)CC5
724	The molecule is an aldotriose phosphate that is the 3-phospho derivative of glyceraldehyde. It is an important metabolic intermediate in several central metabolic pathways in all organisms. It has a role as a human metabolite, a plant metabolite and an Escherichia coli metabolite. It is an aldotriose phosphate and an aldehyde. It derives from a glyceraldehyde. It is a conjugate acid of a glyceraldehyde 3-phosphate(2-).	C(C(C(=O)O)O)OP(=O)(O)O
5312586	The molecule is a nonenoic acid with the double bond in the E configuration at the 2-position. It is an unsaturated monocarboxylic acid that is derived from a hydride of non-2-ene.	CCCCCCC/C=C/C(=O)O
15381	The molecule is a benzoxazole in which the hydrogen at position 2 is replaced by a hydroxy group. It has a role as a metabolite and a plant metabolite. It is a member of benzoxazoles and a hydroxy phenol. It is a conjugate base of an o-vanilloscopic acid.	C1CC2(CC1O)NC2
3032615	The molecule is 4-thiouridine, a modified uridine in which the oxygen at position 4 is replaced by a sulfur atom. It exhibits antioxidant and anti-inflammatory properties and is commonly found in tRNA. It is a member of the thiouridines and a nucleoside analogue.	C1=C(N=CN1S)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
62348	The molecule is a member of the class of phenols that is phenol substituted by a methoxy group at position 2 and a hydroxymethyl group at position 4. It is a monohydroxybenzene and a methoxybenzene. It has a role as a plant metabolite and an antioxidant.	COC1=C(C=CC(=C1)CO)O
6436630	The molecule is a 1-acyl-sn-glycerol where linoleoyl is the 1-acyl group. It is a 1-monolinolein and a 1-acyl-sn-glycerol. It is an enantiomer of a 3-linoleoyl-sn-glycerol.	CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO)O
118429016	The molecule is a thymidine analogue that is 5-methyluridine in which the hydroxyl hydrogen at position 5 of the sugar moiety has been replaced by an acetoxy group. It is a prodrug of zidovudine. It has a role as a prodrug and an antiviral drug. It is a conjugate glycoside and a conjugate acid of an azidothymidine-5'-monophosphate(4-).	C[C@H]([C@H]([C@H](CN(C=1C(=O)NC(=O)N=1)C=CC(=O)C)O)O)O
529	The molecule is a phosphoric acid monoester resulting from formal condensation of the carboxy group of glycolic acid with phosphoric acid. It is a carboxyalkyl phosphate and a glycolic acid derivative.	C(C(=O)O)OP(=O)(O)O
5460953	The molecule is an aromatic amino-acid anion that is the conjugate base of phenylalanine, arising from deprotonation of the carboxy group. It is an alpha-amino-acid anion and an aromatic amino-acid anion. It is a conjugate base of a phenylalanine.	C1=CC=C(C=C1)C[C@H](C(=O)[O-])N
86290129	The molecule is a hydroxy fatty acid anion obtained by hydroxylation and deprotonation of one of the two terminal methyl groups of isoheptadecanoic acid. It is a branched-chain saturated fatty acid anion, a hydroxy fatty acid anion, a long-chain fatty acid anion, and a methyl-branched fatty acid anion. It derives from an isoheptadecanoic acid anion. It is a conjugate base of an omega-hydroxy-15-methylpalmitic acid.	CC(CCCCCCCCCCCCCC(=O)[O-])C
131708362	The molecule is a heparin hexasaccharide consisting of 4-deoxy-2-O-sulfo-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, 2-O-sulfo-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, 2-O-sulfo-L-idopyranuronosyl, and 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranose joined in sequence by alpha-(1->4) linkages. Sequence: DUAp2S(1-4)-a-D-GlcNpS6S (1-4)-a-L-IdoAp2S(1-4)-a-D-GlcNpS6S(1-4)-a-L-IdoAp2S(1-4)-a-D-GlcNpS6S. It is a heparin hexasaccharide, an amino hexasaccharide and an oligosaccharide sulfate.	C1=C(O[C@H]([C@@H]([C@H]1O)OS(=O)(=O)O)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)NS(=O)(=O)O)O[C@H]3[C@@H]([C@H]([C@@H](O[C@H]3C(=O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)NS(=O)(=O)O)O[C@H]5[C@@H]([C@H]([C@@H](O[C@H]5C(=O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)NS(=O)(=O)O)O[C@H]7[C@@H]([C@H]([C@@H](O[C@H]7C(=O)O)O[C@@H]8[C@H](O[C@@H]([C@@H]([C@H]8O)NS(=O)(=O)O)O)COS(=O)(=O)O)OS(=O)(=O)O)O)COS(=O)(=O)O)OS(=O)(=O)O)O)COS(=O)(=O)O)OS(=O)(=O)O)O)COS(=O)(=O)O)C(=O)O
91972264	The molecule is the conjugate base of alpha-mycolic acid type-1 (IV). A class of mycolic acids characterized by the presence of a proximal trans-cyclopropyl group followed by a distal cyclopropyl group and an oxo function in the meromycolic chain.	CC[C@H](C)C(=O)CC1CC1CC2CC2C[C@H]([C@@H](CC)C(=O)[O-])O
2746	The molecule is a member of the class of benzamides that is obtained by the formal condensation of the carboxy group of the 4-aminobenzoic acid and the amino group of the 4-aminobenzamide. It is a member of benzamides and a member of anilides. It has an amide group in para-position to each other on the two phenyl rings.	C1=CC=C(C=C1NC(=O)C2=CC=C(C=C2)NC(=O)C)N
49852403	The molecule is a heparan sulfate pentasaccharide with sequence: GlcA-GlcNSO3(6-OSO3)-IdoA(2-OSO3)-GlcNSO3-IdoA. It is an oligosaccharide sulfate, an amino pentasaccharide and a heparan sulfate pentasaccharide. It has a role as an anticoagulant.	CC(=O)NC[C@H]1O[C@H]([C@H]([C@@H]([C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)OS(=O)(=O)[O-])OC(=O)N)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])NCC(=O)[O-]
44558527	The molecule is a dithiocarbamate salt that is the diammonium salt of ethylenebis(dithiocarbamic acid). Used as a biocide, rubber accelerator, chelating agent and also as a pesticide additive. It is a dithiocarbamate salt and an organic ammonium salt. It contains an ethylenebis(dithiocarbamate).	C(CNC(=S)N)NC(=S)N.C(CNC(=S)N)NC(=S)N.[NH4+].[NH4+]
10880539	The molecule is a monosaccharide sulfate that is D-glucopyranose in which the hydroxy group at position 6 is replaced by a sulfo group. It has a role as a metabolite, a hepatoprotective agent, and an anticoagulant. It is a monosaccharide sulfate, a glucopyranose, and a carbohydrate sulfate.	C([C@H]1[C@@H]([C@H]([C@H]([C@@H]([C@H](O1)O)O)O)O)O)S(=O)(=O)O
101659112	The molecule is a thiazolopyrimidine-based compound featuring a carbamate and a sulfonyl group. It has a role as a non-nucleoside reverse transcriptase inhibitor and an antiviral agent.	COC(=O)CSC1=C(C=C(C(=C1)N2C3CC(=O)N=C3N=N2)F)Cl
10884902	The molecule is a pyridoisoquinoline that is emetan substituted by methoxy groups at positions 7' and 11' and hydroxy groups at positions 6' and 10'. It is an antiprotozoal agent and displays antimalarial, antiprotozoal, and antiamoebic properties. It has a role as an antiprotozoal drug, an antimalarial and a plant metabolite. It is an isoquinoline alkaloid, a pyridoisoquinoline, and an aromatic ether. It derives from a hydride of an emetan.	CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@]4(C5=CC(=C(C=C5CCN4)OC)O)O)OC)O
92136127	The molecule is a xanthene dye with an aminomethyl group at the 6' position and methoxycarbonyl groups at the 2 and 2' positions. It has a role as a fluorescent indicator and a fluorochrome. It derives from a fluorescein.	C1=CC(=C(C=C1C2=C3C=C(C=CC3=NC4=C2C=CC(=C4)O)C(=O)O)O)NC(=O)C5=C(C=CC(=C5F)N)OCC(=S)O
86289760	The molecule is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from 9-hydroxynonanoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside, a monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a 9-hydroxynonanoic acid.	C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCC(=O)O)O)OC(=O)C2=CNC3=CC=CC=C32
90659808	The molecule is a beta-D-galactosyl-(1<->1')-N-acylsphinganine in which the acyl group specified is docosanoyl. It has a role as a mouse metabolite. It derives from a docosanoic acid.	CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](CCCCCCCCCCCCCCC)O
445675	The molecule is a UDP-N-acetyl-D-galactosamine in which the anomeric centre of the galactosamine moiety has alpha-configuration. It has a role as a human metabolite. It is a conjugate acid of an UDP-N-acetyl-alpha-D-galactosamine(2-).	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)O
12555	The molecule is 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.	CN(C)CCC1=NN(C2=C1C=CC=C2)CC3=CC=CC=C3
65492	The molecule is a benzenedicarboxamide compound having N-glycosyl substituents at the 1- and 3-positions, iodo substituents at the 2-, 4- and 6-positions, and a hydroxymethyl group at the 5-position. It has a role as a radioopaque medium. It is an organoiodine compound, a member of benzamides and a secondary carboxamide. It derives from a D-glyceraldehyde and 3-amino-2,4,6-triiodobenzoic acid.	CN(CC(CO)[C@H](C)O)C(=O)C1=C(C(=C(C(=C1I)NC(=O)CNC(=O)C(CO)[C@H](C)O)I)C(=O)N(C)CC(CO)[C@H](C)O)I
12416228	The molecule is a 3-hydroxy-4-pyridinecarbaldehyde that is a heteroaromatic compound with a 4-pyridine ring carrying an aldehyde group at position 4 and a hydroxy group at position 3. It is a common compound used as a building block in synthetic chemistry.	C1=CC(=CN1C=O)CO
45380430	The molecule is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of (2E)-N-(4-chloro-alpha,alpha,alpha-trifluoro-m-tolyl)]-2-(2,4-dichlorophenyl)(methoxyimino)acetic acid with the amino group of methylamine. A fungicide used for disease control in numerous crops including grapes, bananas, and vegetables against a wide range of fungal diseases such as powdery mildews, downy mildews, and diseases caused by Ascomycota and Basidiomycota. It has a role as an antifungal agrochemical and a mitochondrial cytochrome-bc1 complex inhibitor. It is an oxime O-ether, a monocarboxylic acid amide, an aromatic ether, an amide fungicide and a methoxyiminoacetamide strobilurin antifungal agent.	CNC(=O)C(=N\OC)\C1=CC=CC=C1C(=N\O/CC=C/C2=CC(=C(C=C2)Cl)Cl)
60146	The molecule is a 5-(2-{[2-(2-ethoxyphenoxy)ethyl]amino}propyl)-2-methoxybenzenesulfonamide that has (S)-configuration as its hydrochloride salt. The enantiomer of tamsulosin hydrochloride. It is a conjugate base of an ent-tamsulosin(1+), and it is an enantiomer of a tamsulosin.	CCOC1=CC=CC=C1OCC[NH2+][C@@H](C)CC2=CC(=C(C=C2)OC)S(=O)(=O)N.Cl
42647297	The molecule is a diphenylazine compound with a central biphenyl scaffold and two fluoro groups. It is a selective and irreversible inhibitor of Bruton's tyrosine kinase, used for the treatment of chronic lymphocytic leukemia and small lymphocytic lymphoma. It demonstrates anti-cancer properties and acts as an immunomodulator.	CC1=CC(=CC(=C1)C(=O)NCC2CC2)NC3=C(C4=C(N3C)NN=C4C)C5=C(C=C(C=C5)F)F
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.	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@@H]([C@H](O[C@@H]2O[C@@H]3[C@H]([C@@H]([C@H](OC3O)CO)O)O)CO)O)O)CO)O)O
160570	The molecule is a diterpenoid that is 6a,7,8,10a-tetrahydro-6H-benzo[c]chromene substituted at position 1 by a hydroxy group, positions 6, 6 and 9 by methyl groups and at position 3 by a pentyl group. A biosynthetic precursor to Delta(9)-tetrahydrocannabinol, the principal psychoactive constituent of the cannabis plant. It has a role as an anti-inflammatory agent, a neuroprotective agent, a biomarker and a metabolite. It is a diterpenoid, a benzochromene, a hydroxy monocarboxylic acid, a polyketide and a phytocannabinoid. It is a conjugate acid of a Delta(9)-tetrahydrocannabinolate.	CC1=CC(=C(C(=C1C(=O)O)O)C2CC=CC3(C2CCCC3(C)C)C)C
31284	The molecule is a fatty acid methyl ester derived from the formal condensation of myristic acid (tetradecanoic acid) with methanol. It has a role as a plant metabolite. It is a fatty acid methyl ester and a tetradecanoate ester.	CCCCCCCCCCCCC(=O)OC
18706098	The molecule is a dicarboxylate anion resulting from single deprotonation of the carboxy groups of oxo dicarboxylic acid derivative of glutaric acid. It is a conjugate base of a 4-hydroxy-4-methyl-2-oxoglutarate(1-). It has a role as a metabolite and a Saccharomyces cerevisiae metabolite.	CC(C(C(=O)[O-])O)C(=O)C(=O)[O-]
656501	The molecule is a nucleotide-sugar oxoanion arising from deprotonation of the carboxy and phosphate functions of CMP-N-glycoloyl-beta-neuraminic acid; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a CMP-N-glycoloyl-beta-neuraminic acid.	C1[C@@H]([C@H]([C@@H](O[C@@]1(C(=O)[O-])OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)[C@@H]([C@H]([C@@H](CO)O)O)NC(=O)CO)O
229455	The molecule is a steroid ester and a progestogen. It has a role as a contraceptive drug, an antiandrogen, a synthetic oral contraceptive and an antineoplastic agent. It is a substituent at position 17alpha of a progesterone and an androstanoid. It derives from a hydroxyprogesterone.	C[C@@H]1CC2=CC(=O)CC[C@@H]2[C@@H]3[C@@H]1[C@@H]4CC[C@]([C@]4(CC3)C)(C)OCCC5=CC=CC=C5
440187	The molecule is a member of the class of bicyclic compounds that is a hydroxyacridone fused with an aminocyclohexanol unit at positions 2 and 3. It is a hydroxyacridone, a primary amino compound, an aminocyclohexanol, and a sterically-protected enol. It is a conjugate acid of a 2-amino-3-hydroxy-10-methylacridone-1-ide and a 2-amino-3-hydroxy-10-methylacridone-11-ide.	C1=CC=C(C(=C1)C(=O)CO)[N+](=O)[O-]
5459902	The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of keto-L-tagatose 6-phosphate; major species at pH 7.3. It is a conjugate base of a keto-L-tagatose 6-phosphate. It is an enantiomer of a keto-D-tagatose 6-phosphate(2-).	C([C@@H]([C@H]([C@H](C(=O)CO)O)O)O)OP(=O)([O-])[O-]
71728381	The molecule is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine zwitterion in which the acyl groups at positions 1 and 2 are specified as octadecenoyl (oleoyl) and arachidonoyl respectively. It has a role as a human metabolite and a mouse metabolite. It is a tautomer of a 1-oleoyl-2-arachidonoyl-sn-glycero-3-phosphoethanolamine zwitterion.	CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC
5889665	The molecule is an enamide resulting from the formal condensation of (2Z)-3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)acrylic acid with the amino group of morpholine. The agricultural fungicide dimethomorph is a mixture of (E)- and (Z)-dimethomorph; only the Z isomer has fungicidal activity. It is an aromatic ether, a member of monochlorobenzenes, a morpholine fungicide, a tertiary carboxamide and an enamide.	COC1=C(C=C(C=C1)/C(=C\C(=O)N2CCOCC2)/C3=CC=C(C=C3)Cl)OC
91845411	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 respectively (2->3), (1->3), (1->3), and (1->4). To each non-terminal N-acetyl-beta-D-glucosaminyl residue is also linked an alpha-L-fucosyl residue. It has a role as an epitope. It is an amino hexasaccharide and a glucosamine oligosaccharide.	C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O[C@@]6(C[C@@H]([C@H]([C@@H](O6)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O[C@H]7[C@H]([C@@H]([C@@H]([C@@H](O7)C)O)O)O)NC(=O)C)O)CO)O[C@H]8[C@H]([C@H](O[C@H]([C@@H]8O)O[C@@H]9[C@H](OC([C@@H]([C@H]9O)NC(=O)C)O)CO)CO)O)NC(=O)C)O)O)O
5282362	The molecule is a member of the class of chalcones that is trans-chalcone substituted by a hydroxy group at position 4. It has a role as a plant metabolite and an antihypertensive agent. It is a member of chalcones and a member of phenols. It derives from a trans-chalcone.	C1=CC=C(C=C1)C(=O)/C=C/C2=CC=C(C=C2)O
53785916	The molecule is an alkene that is eicosene with a methyl substituent at position 2. It has a role as a plant metabolite and an animal metabolite. It derives from a hydride of an eicosane.	CCCCCCCCCC(C)CCCCCCCC=C
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.	CCCC[C@@H](/C=C/C=C\C/C=C\CCCCC(=O)O)O
5283574	The molecule is a dihydroceramide in which the ceramide N-acyl group is specified as eicosanoyl. It has a role as a mouse metabolite and is a N-acylsphinganine, a N-(very-long-chain fatty acyl)-sphingoid base. It derives from an eicosanoic acid.	CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](CCCCCCCCCCCCCCCC)O
126456448	The molecule is an aliphatic aldoxime in which the oxime moiety has E configuration and is substituted at the omega position by a methylsulfanediyl group. Additionally, it has a nitro group with an adjacent carbon-sulfur bond. It is an aliphatic aldoxime, a methyl sulfide, and a nitro compound.	CSCCCCCC/C=[N+](/O)\[O-]
644078	The molecule is a 1,2-diacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are both hexadecanoyl (palmitoyl). It is a 1,2-diacyl-sn-glycerol and a dihexadecanoylglycerol. It derives from a hexadecanoic acid.	CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCC
10255	The molecule is a domoic acid derivative produced by the diatomic algal genus of Pseudo-nitzschia and other related species that is domoic acid substituted by a methyl group at position 3. It is a neurotoxin that is responsible for amnesic shellfish poisoning (ASP). It has a role as a neurotoxin, a marine metabolite, a hapten, and a neuromuscular agent. It is a pyrrolidinecarboxylic acid, a tricarboxylic acid, a derivative of domoic acid, and a non-proteinogenic L-alpha-amino acid.	C1C[C@@H](NC1)C(=O)O
70679051	The molecule is a 2-amino-1-hydroxytetradecan-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-dehydrotetradecasphinganinium(1+).	CCCCCCCCCCCC(=O)[C@H](CO)N
86416	The molecule is a N-sulfonylurea consisting of a 2,4-difluoro-5-(trifluoromethyl)phenyl group attached to one nitrogen atom and a 2-formyl-5-(4,6-dimethoxypyrimidin-2-ylamino)p-tolyl group attached to the other. It has a role as a herbicide and an agrochemical. The molecule is a member of pyrimidines, a member of benzoic acids, a sulfonamide, and a member of phenylmethylamines.	CN(C)C1=NC(=NC(=N1)OCC(F)(F)F)NC(=O)NS(=O)(=O)C2=CC(=C(C=C2)C(=O)O)C
54675783	The molecule is a tetracycline zwitterion obtained by transfer of a proton from the 2-hydroxy group to the 1-amino group of tetracycline. It is a zwitterion, a protein synthesis inhibitor, and an antimicrobial agent. It is a conjugate acid of a tetracycline(1-) and a member of tetracyclines. It is a tautomer of a tetracycline.	C[NH+](C)[C@H]1[C@@H]2C[C@H]3CC4=C(C=CC(=C4C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)O)O)N(C)C
129011078	The molecule is a polyprenyl phospho oligosaccharide consisting of the tetrasaccharide alpha-D-mannosyl-(1->3)-alpha-D-mannosyl-(1->3)-alpha-D-mannosyl-(1->3)-N-acetyl-alpha-D-glucosamin linked via a diphospho group to ditrans,polycis-undecaprenol. It is a conjugate acid of an alpha-D-mannosyl-(1->3)-alpha-D-mannosyl-(1->3)-alpha-D-mannosyl-(1->3)-N-acetyl-alpha-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol(2-).	CC(=CCC/C(=C/CC/C(=C/CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\COP(=O)([O-])OP(=O)([O-])O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)NC(=O)C)O)O)O)O)O)O)O)O)O)O)O)C
5719	The molecule is a triazine derivative with a 1-(4-isocyanophenyl)ethylamino group, a 6-nitro group, and a 3-tolyl group attached to the triazine ring. It also contains a substituted acetamide group. The molecule exhibits diverse activities, including biological and pharmaceutical applications.	CCNC(=O)C1=CC(=CC=C1)C2=NCC3=C(N2)NC(=NC3)C#N
42640845	The molecule is a 19-membered cyclodepsipeptide consisting of a 3-hydroxy-4-methylpentanoyl 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-methylpentanoic acid.	CCCCCC[C@H](C)[C@@H]1CC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O1)CC2=CC=CC=C2)C)CC(C)C)C(C)C
3946848	The molecule is a derivative of guanidinoacetic acid with a double bond between the nitrogen and the central carbon atom. The molecule is zwitterionic, featuring both a positive charge on the nitrogen atom and a negative charge on the oxygen atom. It is a tautomer of a guanidinoacetic acid zwitterion.	C(C(=O)[O-])N=C(N)N
65509	The molecule is an amidobenzoic acid that consists of benzoic acid bearing an acetamido substituent at position 4 and a hydroxyl group at position 3. It is a monohydroxybenzoic acid and an amidobenzoic acid. It derives from a 4-aminobenzoic acid. It is a conjugate acid of a 3-hydroxy-4-acetamidobenzoate.	CC(=O)NC1=CC=C(C=C1)C(=O)O
637497	The molecule is a butane-1,3-diol of R-configuration. It is an enantiomer of a (S)-butane-1,3-diol. It derives from a hydride of a butane.	C[C@H](CCO)O
25158705	The molecule is a member of the class of 4-pyridones that is nigerone B in which the nitrogen of the carboxamide has been acylated by a (3S)-3-carboxybutanoyl group. It has been isolated from Aspergillus niger ATCC 1015. It has a role as an Aspergillus metabolite. It is a dicarboximide, a monocarboxylic acid, a member of 4-pyridones and a biaryl. It derives from a nygerone B.	C[C@@H](CC(=O)NC(=O)C1=CN(C(=CC1=O)CC2=CC=CC=C2)C(=O)N)C(=O)O
129626654	The molecule is an 18-hydroxy-9,10-epoxyoctadecanoic acid which is derived from linoleic acid by formal epoxidation of the (9Z,12Z)-double bond and additional hydroxylation at position 18. It has a role as a plant metabolite. It is an α,β-epoxy carboxylic acid and a tertiary alcohol. It derives from an octadec-9-enoic acid. It is a conjugate acid of a 9,10-epoxy-18-hydroxyoctadecanoate.	C(CCCCC1C(O1)C/C=C\CCCCCO)CCCC(=O)O
14396856	The molecule is a pentacyclic triterpenoid that is olean-12-en-28-oic acid substituted by a beta-hydroxy group at position 3. It has a role as a plant metabolite and has been found in various plants such as Rosmarinus officinalis and Olea europaea. It is a pentacyclic triterpenoid, a hydroxy monocarboxylic acid, and a cyclic terpene ketone. It derives from a hydride of an oleanane.	C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@]5(C)CO)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O
1483	The molecule is a tribromophenol that is phenol in which the hydrogens at positions 2, 4, and 6 have been replaced by bromines. It has a role as a marine metabolite and a flame retardant. It is a bromophenol and a tribromobenzene.	C1=C(C=C(C(=C1)Br)O)Br
135398598	The molecule is a 2'-deoxyribonucleoside 5'-triphosphate(4-) that is the tetraanion of 2'-deoxyguanosine 5'-triphosphate(dGTP), 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 dGTP.	C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O
132472333	The molecule is a dihydroxydocosahexaenoic acid that is (4Z,7Z,11E,13Z,15E,19Z)-docosahexaenoic acid in which the two hydroxy substituents are located at positions 10 and 17 (the 10R,17R-stereoisomer). It has a role as an anti-inflammatory agent, a human xenobiotic metabolite, and a specialised pro-resolving mediator. It is a dihydroxydocosahexaenoic acid and a secondary allylic alcohol. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid and is a conjugate acid of a (10R,17R)-dihydroxy-(4Z,7Z,11E,13Z,15E,19Z)-docosahexaenoate.	CC/C=C\C/C=C\C/C=C\C[C@H](/C=C/C=C\C[C@@H](CCCCC(=O)[O-])O)O
4044	The molecule is an aminobenzoic acid that is anthranilic acid in which one of the hydrogens attached to the nitrogen is replaced by a toluidine group. It has a role as a non-steroidal anti-inflammatory drug and is used for the treatment of pain and inflammation associated with various conditions. It is an aminobenzoic acid and a secondary amino compound. It derives from an anthranilic acid and a toluidine.	CC1=CC=CC(=C1C)N(C)C2=CC=CC=C2C(=O)O
139036279	The molecule is a tripeptide composed of L-lysine, L-tryptophan, and L-asparagine joined by peptide linkages. It has a role as a metabolite. It derives from a L-lysine, a L-tryptophan and a L-asparagine.	C[C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CCCCN)C(=O)O)O
24821	The molecule is a hydrate that is the hexahydrate form of cobalt dinitrate. It is a hydrate, a cobalt salt and an inorganic nitrate salt. It contains a cobalt dinitrate.	[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].O.O.O.O.O.O.[Co+2]
2733768	The molecule is a bile acid taurine conjugate of cholic acid that usually occurs as the sodium salt of bile in mammals. It has a role as a human metabolite. It is an amino sulfonic acid and a bile acid taurine conjugate. It derives from a cholic acid. It is a conjugate acid of a taurocholate.	C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
122391230	The molecule is an oxaspiro compound and steroid alkaloid sapogenin with formula C27H43NO2 found in the Solanum (nightshade) family. It is used as a precursor in the synthesis of complex steroidal compounds such as contraceptive pills. It has a role as a plant metabolite, a teratogenic agent, a diuretic, an antifungal agent, a cardiotonic drug, an immunomodulator, an antipyretic, an apoptosis inducer, an antioxidant, an antiinfective agent, an anticonvulsant, a central nervous system depressant and an antispermatogenic agent. It is an azaspiro compound, an oxaspiro compound, an alkaloid antibiotic, a hemiaminal ether, a sapogenin and a steroid alkaloid. It is a conjugate base of a solasodine(1+).	CC(=O)[C@@]1(CC[C@@H]2[C@@]1(CC[C@@H]3[C@H]2CCC4=CC=C(C=C34)N(CC(=O)O)CC5OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)C)O)O)OC8C(C(C(C(O8)C)O)O)O5)C)C)C
7099940	The molecule is a monosaccharide derivative that is salicylic acid in which the phenolic hydrogen is replaced by a D-glucosyl residue. It is a D-glucoside, a monosaccharide derivative and a member of benzoic acids. It derives from a salicylic acid.	C1=CC(=CC=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)O
122391229	The molecule is a bicyclic compound featuring a cyclohexa-1,4-diene ring fused to a cyclopropane ring. It is an alicyclic compound and has a role as a volatile organic compound.	C=CC1(C(=C1)C=C)CCC=C
25228911	The molecule is a glycodihydroceramide having an alpha-D-glucopyranosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. It features a carbamoyl group and a naphthalene moiety in its structure. It derives from an alpha-D-glucose and a hexacosanoic acid.	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CNC(=O)C2=CC=CC3=CC=CC=C32)O)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O
6540644	The molecule is a D-galactosyl-N-acylsphingosine featuring a sulfo group at the 3-position on the galactose ring and tetradecenoyl as the N-acyl group. It is a N-acyl-beta-D-galactosylsphingosine and a galactosylceramide sulfate.	O=S(=O)(O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[S@@H](=O)[O-])O)O[C@@H]([C@H](O)CO)NCCO
6323266	The molecule is a heterocyclic compound containing a pyrimidone moiety and a chlorophenyl-piperazine moiety. It is an important intermediate in the synthesis of various bioactive compounds such as tipiracil monohydrochloride used in the treatment of colorectal cancer. It has a role as an antiviral agent, an antineoplastic agent, and an enzyme inhibitor.	C1CC(=N)N(C1)CC2=C(C(=O)NC(=O)N2)Cl
86290193	The molecule is a zwitterion with a protonated amine group obtained by transferring a proton from the carboxylate group to the lysine side chain. It is a nucleotide connected to tRNA Ile2 at position 34, ensuring the charging of Ile and not Met.	C1=CN(C(=NCCCC[C@@H](C(=O)[O-])N)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)OP(=O)([O-])[O-]
10519101	The molecule is a 3-hydroxy-6-methoxy-1-methyl-4,5-diphenyl-2-piperidinone in which positions 3,4,5 and 6 have S,S,R,R stereochemistry, respectively. It has a role as a plant metabolite.	C1(C(CC(=O)N1O)C2=CC=CC=C2)C3=CC=CC=C3C4=CC=CC=C4OC
14136881	The molecule is a pentacyclic triterpenoid that is urs-12-en-28-oic acid substituted by a beta-hydroxy group at position 3. It has a role as a plant metabolite. It is a pentacyclic triterpenoid and a hydroxy monocarboxylic acid. It derives from a hydride of an ursane.	C[C@H]1[C@@H](C[C@@H]([C@]2([C@@H]1C3=CC[C@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C)O)C(=O)O
50994221	The molecule is a triterpenoid that is 24-ethylidene-22-oxa-2,3-dihydro-13(18)-dammaren-3-ol featuring a beta-hydroxy group at position 3 and a 3-methylbut-2-enyloxy group at position 22. It has a role as a plant metabolite. It is a tetracyclic triterpenoid and a 14alpha-methyl steroid. It derives from a hydride of a dammarane.	C[C@@H](C/C=C/C(C)(C)OC)[C@@H]1CC[C@]2([C@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C
86289202	The molecule is a 2-monolysocardiolipin in which all three phosphatidyl acyl groups are specified as oleoyl. It is a major species at pH 7.3 and derives from an oleic acid. It is a conjugate base of a trioleoyl 2-monolysocardiolipin(2-).	CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC(COP(=O)([O-])OC[C@@H](COC(=O)CCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCC/C=C\CCCCCCCC)O)O
24779053	The molecule is a phosphatidylcholine 42:6 in which the acyl groups at positions 1 and 2 are eicosanyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It has a role as a mouse metabolite. It derives from a eicosanoic acid and an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid.	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
71296218	The molecule is a ceramide 1-phosphate(2-) in which the ceramide N-acyl group is specified as eicosanoyl. It is a conjugate base of a N-eicosanoylsphingosine-1-phosphate.	CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])[O-])[C@@H](/C=C/CCCCCCCCCCCCC)O
18942842	The molecule is a dicarboxylic acid anion that is oxaloacetic acid with one carboxylic acid proton removed. It has a role as a metabolic intermediate, a human metabolite, and a mouse metabolite. It is a dicarboxylic acid anion and a 3-oxo monocarboxylic acid anion. It is a conjugate base of oxaloacetic acid.	CC(C(=O)C(=O)[O-])(C(=O)[O-])O
50909832	The molecule is an amino-acid cation comprising a 6-phosphofructosyl-L-lysine derivative having a deprotonated carboxy group and both amino groups protonated; major species at pH 7.3. It is a conjugate acid of a fructoselysine 6-phosphate(1-).	C(CCNCC(=O)[C@H]([C@@H]([C@@H](COP(=O)([O-])[O-])O)O)O)C[C@@H](C(=O)[O-])N
151021	The molecule is an N-acyl-L-tyrosine resulting from the formal condensation of the carboxy group of benzoic acid with the amino group of L-tyrosine. It has a role as a bacterial metabolite. It is a N-benzoyl-L-tyrosine and a member of 3'-hydroxyphenylalanines.	C1=CC=C(C=C1)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)O
1864	The molecule is an acetamide substituted by a 2-(5-hydroxy-1H-indol-3-yl)ethyl group at the nitrogen atom. It is a derivative of tryptamine and acetamide, found in the pineal gland in humans. It acts as a hormone, immunological adjuvant, radical scavenger, central nervous system depressant, and a metabolite in humans and mice. It derives from tryptamine.	CC(=O)NCCC1=CNC2=C1C=C(C=C2)O
97165	The molecule is an aldono-1,5-lactone obtained from D-mannonic acid. It has a role as an animal metabolite and a mouse metabolite. It is a mannitolactone and an aldono-1,5-lactone. It derives from a D-mannonic acid.	C([C@@H]1[C@@H]([C@@H]([C@H](C(=O)O1)O)O)O)O
2140	The molecule is the anion obtained by removal of the proton from the carboxylic acid group of amidotrizoic acid. It has a role as a topical anaesthetic. It is a conjugate base of an amidotrizoic acid.	CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)NC(=O)C)I
10988200	The molecule is a tricyclic sesquiterpenoid that is pentalenene in which the 13-methyl group is oxidized to the carboxylic acid. It has a role as a metabolite. It is a sesquiterpenoid, a carbotricyclic compound, and an alpha, beta-unsaturated monocarboxylic acid. It derives from a pentalenene. It is a conjugate acid of a 1-deoxypentalenate.	C[C@@H]1CC[C@@H]2[C@]13CC(C[C@H]3C=C2C(=O)O)(C)C
134692044	The molecule is a branched hexasaccharide 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.	O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)O)O")
54728953	The molecule is a member of the class of 2-pyranones that is 2H-pyran-2-one substituted by 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.	CC1=C(OC(=O)C(=C1O)OC)C/C=C(\C)/CCCCCCC2=CC=CC=C2
70697843	The molecule is a chalcone that is a naturally occurring aromatic ketone. It exhibits anti-inflammatory, anti-cancer, anti-fungal, and anti-oxidant properties. It has a tetrahydronaphthalene structure, with a central enone and an o-methoxy group at one side. It derives from a coumaranone and a salicylaldehyde.	C=Cc1ccc2c(c1O)C(=O)CC[C@@H]2OC
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-).	C([C@H]([C@H]([C@H](COP(=O)(O)O)O)O)O)O
441100	The molecule is a dTDP-sugar having 4-dehydro-6-deoxy-alpha-D-glucose as the sugar component. It is an intermediate in dTDP-rhamnose biosynthesis. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a dTDP-D-glucose. It is a conjugate acid of a dTDP-4-dehydro-6-deoxy-alpha-D-glucose(2-).	C[C@@H]1C(=O)C[C@@H](C[C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O
11954060	The molecule is a polyunsaturated fatty acid consisting of (7E,9E,11Z,13Z)-eicosaenoic acid carrying an additional (18S)-hydroxy and (5S,6S)-epoxy groups. It is an epoxy fatty acid, a long-chain fatty acid, and a hydroxy polyunsaturated fatty acid. It has a role as a human xenobiotic metabolite. It is a conjugate acid of a 5(S),6(S)-epoxy-18(S)-hydroxy-(7E,9E,11Z,13Z)-eicosaenoate.	CCCCC/C=C\C/C=C\C=C\C=C\[C@H]([C@H]1[C@@H](O1)CCCC(=O)O)O
138787	The molecule is a tertiary alcohol with two triple bond-bridged alkyl groups attached to the central carbon. It has two hydroxyl groups and one methyl group on the tertiary carbon, as well as an isopropyl branch on one of the triple bond-bridged carbons.	C=C(C#CC#C(C)O)C(C)O
25201352	The molecule is the conjugate base of the 3-dehydro derivative of L-threonic acid. It is a ketoaldonic acid anion, a dihydroxy monocarboxylic acid anion and a 3-oxo monocarboxylic acid anion. It derives from a L-threonic acid. It is a conjugate base of a (R)-2,4-dihydroxy-3-oxobutanoic acid. It is an enantiomer of a (S)-2,4-dihydroxy-3-oxobutanoate.	C(C(=O)[C@H](C(=O)[O-])O)O
24778900	The molecule is a phosphatidylcholine 38:5 in which the acyl groups specified at positions 1 and 2 are (7Z)-hexadecenoyl and (7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl respectively. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid and a (7Z)-hexadecenoic acid.	CCCCCC/C=C\CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
24892784	The molecule is a phosphoserol lipid derived from juvenile hormone III methyl ester by phosphorylation at the hydroxyl group. It has chemical properties of an epoxide, enoate ester, fatty acid methyl ester, and a phosphorylated compound. It is involved in insect lipid metabolism and signaling pathways.	C/C=C(\C)/C(=O)OC[C@@H]1C[C@@H]([C@H](C(=C1[C@H]2C=C[C@H](C2)OP(=O)(O)OC)C)OC)O
72551583	The molecule is a polyunsaturated fatty acid containing five conjugated double bonds and a carboxylic acid group. It has a role as an anti-inflammatory agent and a plant metabolite. It is a conjugate acid of a polyunsaturated fatty acid anion. It derives from a hydride of an arachidonic acid.	C(CCC=O)C/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)O
5288473	The molecule is a monosaccharide sulfate that is D-glucopyranose carrying a single sulfo substituent at position 4. It derives from a D-glucopyranose. It is a conjugate acid of a D-glucopyranose 4-sulfate(1-).	C([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)OS(=O)(=O)O)O)O)O)O
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-).	C/C/1=C/2\[C@@]([C@@H](/C(=C/C3=N/C(=C(\C4=N[C@H]([C@@H]([C@@]4(C)CCC(=O)O)CC(=O)O)[C@]5([C@@]([C@@H](C1=N5)CCC(=O)O)(C)CC(=O)N)C)/C)/[C@H](C3(C)C)CCC(=O)O)/N2)CCC(=O)O)(C)CC(=O)N
439343	The molecule is an isomer of D-fructofuranuronic acid. It derives from a D-fructofuranose and represents a constitutional isomer of D-fructofuranose. It is a conjugate acid of a D-fructuronate isomer.	C([C@@]1([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)O
75	The molecule is an organic compound containing an amino group and an aldehyde group on adjacent carbon atoms. It is an aminocarbonyl compound with a structure of RHC(NR2)C=O. It is an alkanal, featuring a carbonyl group bonded to an amino-containing carbon atom. It is a conjugate base of an aminoalkanone.	CC(C=O)N
86289571	The molecule is a 2-acyl-1-alkyl-sn-glycero-3-phosphoethanolamine in which the alkyl and the acyl groups at positions 1 and 2 are hexadecyl and acetyl respectively; major species at pH 7.3. It is a tautomer of a 1-hexadecyl-2-acetyl-sn-glycero-3-phosphoethanolamine.	CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[NH3+])OC(=O)C
65832	The molecule is a tertiary amino compound that is 3,4-dimethoxyphenylethylamine in which the hydrogens attached to the nitrogen are replaced by a methyl group and a 4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl group. It is a tertiary amino compound, an aromatic ether, a polyether and a nitrile.	C1=CC=C(C=C1)OCCCN(C)C.C#N
42604344	The molecule is a methoxyisoflavan that is (2S)-isoflavan substituted by methoxy groups at position 4' and hydroxy groups at positions 2, 7, and 3'. In its naturally occurring form, it has been isolated from various plant sources including Erythrina addisoniae and Erythrina burana. It has a role as a plant metabolite and as a flavonoid. It is a member of hydroxyisoflavans and a methoxyisoflavan. It derives from an isoflavan.	CC1=CC2=C(C=C1)[C@H]([C@@H](CO2)C3=CC(=C(C=C3)O)OC)O
115255	The molecule is a steroid glucosiduronic acid that is estrone in which the phenolic hydrogen has been replaced by a beta-D-glucuronyl residue. It is a conjugate acid of estrone 3-O-(beta-D-glucuronide)(1-), a beta-D-glucosiduronic acid, a 17-oxo steroid, and a secondary alpha-hydroxy ketone. It derives from estrone.	C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O
5280647	The molecule is a 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.	C1=C(C=C(C=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)O)O)O)O
440933	The molecule is a methyl ketone that is acetone in which one of the hydrogens is replaced by a 1-methylpyrrolidin-2-yl group. It is a N-alkylpyrrolidine, a methyl ketone and a tertiary amino compound.	CC(=O)[C@H]1CCCN1C
24892748	The molecule is a polyprenyl glycosyl phosphate consisting of N-acetyl-alpha-D-glucosamine attached at the 1-position to trans,octacis-decaprenyl phosphate. It is a conjugate acid of a N-acetyl-alpha-D-glucosaminyl-1-diphospho-trans,polycis-undecaprenol(2-).	CC(=O)N[C@@H]1[C@@H]([C@H]([C@H](OC1O)COP(=O)(O)OP(=O)(O)OCC(=O)O[C@H](C)CCCCCC)O)O
11902903	The molecule is a tripeptide composed of L-alanine, L-proline, and glycine units joined together by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-proline, and a glycine.	C[C@@H](C(=O)N1CCC[C@H]1C(=O)NCC(=O)O)N
86289347	The molecule is a cyclodepsipeptide derived from a marine metabolite, exhibiting antineoplastic properties and possessing potential activity against HIV. It contains a chlorine substitution, which modifies the side chain of the molecule. The compound has a role as an antineoplastic agent and an anti-HIV-1 agent.	CCCCCCCCCCCC(O)C(=O)NC1=C(C=CC(=C1NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@@H]([C@H](C)O)NC(=O)C2=CC=C(N2)O)NC(=O)C3=CC=C(C=C3)O)NC(=O)OC
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.	C1=C(C=C(C2=C1C(=O)C(=O)C(=C2[O-])C3=C4C(=C(C=C3[O-])O)C(=CC(=O)C4=O)[O-])O)O
6921820	The molecule is a secondary ammonium ion resulting from the protonation of the secondary amino group of (R)-tetrahydropapaverine. The major species at pH 7.3. It is a conjugate acid of a (R)-tetrahydropapaverine.	C[NH2+]1CC[C@@H]2[C@H]3C=C(OC3=O)C1C(OC)=C2
51042408	The molecule is a butan-4-olide that is dihydrofuran-2(3H)-one substituted by a hydroxy group at position 4, a 2-hydroxy-2-methyl-14-phenyltetradecyl group at position 5 and a methyl group at position 5 (the 4S,5S stereoisomer). It is isolated from the Australian marine sponge Plakinastrella clathrata. It has a role as a metabolite. It is a butan-4-olide and a diol.	C[C@@]1([C@H](CC(=O)O1)O)C[C@](C)(CCCCCCCCCCCCC2=CC=CC=C2)O
56927828	The molecule is a monoterpenyl phosphate that is the O-diphospho derivative of (-)-borneol. It is a bornane monoterpenoid and a monoterpenyl phosphate. It derives from a (-)-borneol. It is a conjugate acid of a (-)-bornyl diphosphate(3-). It is an enantiomer of a (+)-bornyl diphosphate.	C[C@]12CC[C@H](C1(C)C)C[C@H]2OP(=O)(O)OP(=O)(O)O
25201568	The molecule is the 2'-O-phosphono derivative of oleandomycin. It derives from an oleandomycin. It is a conjugate acid of an oleandomycin 2'-O-phosphate(1-).	C[C@@H]1C[C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H](C[C@@]3(CO3)C(=O)[C@@H]([C@H]([C@H]([C@H](OC(=O)[C@@H]([C@H]([C@@H]2C)O[C@H]4C[C@@H]([C@H]([C@@H](O4)C)O)OC)C)C)C)O)C)C)OP(=O)([O-])O)[NH+](C)C
44224022	The molecule is a 1D-myo-inositol hexakisphosphate consisting of myo-inositol having six phosphate groups attached at positions 1, 2, 3, 4, 5, and 6. It derives from a myo-inositol and has a role as a signaling molecule and a metabolite. It is a conjugate acid of 1D-myo-inositol hexakisphosphate(12-).	[C@H]1([C@@H]([C@H]([C@H](C([C@@H]([C@@H]1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O
135543537	The molecule is a pyrazolone derivative that has antipyrine core, substituted at C-4 by an N,N-di(4-bromophenyl)methanimine moiety and at N-2 by a 4-bromophenyl group. It is an aromatic amine and has a role as a non-steroidal anti-inflammatory drug. It derives from an antipyrine.	CC1=NN(C(=O)C1=CC=NC2=CC=C(Br)C=C2Br)CCN(CC3=CC=CC=C3)C
90659804	The molecule is an alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide in which the ceramide N-acyl group is specified as (17Z)-eicosadienoyl. It has a role as a human blood serum metabolite.	CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O)O)O)NC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)O
5282241	The molecule is a dihydrate form of a third-generation cephalosporin antibiotic, with a [(2Z)-2-(2-amino-1,3-thiazol-4-yl)-4-carboxybut-2-enoyl]amino substituent at the 7 position of the cephem skeleton. This compound is used as an orally-administered agent to treat urinary-tract and respiratory-tract infections. It has a role as an antibacterial drug. It is a cephalosporin and a dicarboxylic acid. The dihydrate form consists of two water molecules in its solid-state structure.	C1C=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)/C(=C\CC(=O)O)/C3=CSC(=N3)N)C(=O)O
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 primary alcohol, a scalarane sesterterpenoid, a secondary alcohol, and a terpene lactone.	C[C@]12CCCC([C@@H]1CC[C@@]3([C@@H]2C[C@H]([C@]4([C@H]3CCC5=C4C(=O)OC5)C)O)C)(C)C
10931	The molecule is a 3-methylpent-2-enoic acid with a carbonyl group at C-4 and a double bond at C-3. It is an alkenoic acid and a branched-chain unsaturated monocarboxylic acid.	CC(=CC)C(=O)O
448751	The molecule is an ammonium ion that is a phenylethylamine group with a protonated primary amino group. It has a role as a human metabolite and an Escherichia coli metabolite. It is a conjugate acid of a phenylethylamine.	C1=CC=C(C=C1)CC[NH3+]
5464097	The molecule is a dipeptide that is the active metabolite of ramipril. An angiotensin-converting enzyme (ACE) inhibitor, used to treat high blood pressure and congestive heart failure. It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor, a drug metabolite, a cardioprotective agent, a matrix metalloproteinase inhibitor and a bradykinin receptor B2 agonist. It is a cyclopentapyrrole, an azabicycloalkane, a dipeptide and a dicarboxylic acid.	C[C@@H](C(=O)O)N(C)C(=O)[C@]1(CC[C@@H](C1)C(=O)O)C2=CCCCC2
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 xenobiotic metabolite. It is a docosanoid, an organic sulfide, a secondary allylic alcohol, a dicarboxylic acid and a dipeptide. It is a conjugate acid of a (13R)-S-glycinylcysteinyl-(14S)-hydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoate(1-).	CC/C=C\C/C=C\C[C@@H]([C@@H](/C=C/C=C/C=C\C/C=C\CCC(=O)O)SC[C@@H](C(=O)NCC(=O)O)N)O
22824517	The molecule is a carbapenem that contains a sulfide and an acetyl group. It is a member of the class of carbapenems with an (E)-2-aminoethenylsulfanyl and an acetyl substituent. It has a role as a bacterial metabolite and an antibacterial drug. It is a member of acetamides, an organosulfide, and a member of carbapenems.	C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1S[C@H]3C[C@H](N=C3)C(=O)O)C(=O)O)[C@@H](C)O
152639	The molecule is an anthracycline antibiotic that is produced by Streptomyces galilaeus and also has potent antineoplastic activity. It has a role as an antimicrobial agent, an antineoplastic agent, and a metabolite. It is an anthracycline, an aminoglycoside, a trisaccharide derivative, a polyketide, a member of phenols, a tertiary alcohol, a methyl ester, and a member of tetracenequinones. It derives from an aklavinone. It is a conjugate base of an aclacinomycin A(1+). It is a tautomer of an aclacinomycin A zwitterion.	CC[C@]1(C[C@@H](C2=C(C3=C(C=C2[C@H]1C(=O)OC)C(=O)C4=C(C3=O)C(=CC=C4)O)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O[C@H]6C[C@@H]([C@@H]([C@@H](O6)C)O)N(C)C)O)O
5459832	The molecule is a dicarboxylic acid derived from gluconic acid with a carbonyl group at position 3. It is an alpha-oxo monocarboxylic acid, a hydroxy monocarboxylic acid, and a carbohydrate derivative. It is a conjugate acid of a 3-dehydro-2-deoxy-gluconate.	C([C@H]([C@@H](CO)O)O)C(=O)C(=O)O
91758	The molecule is a phosphorothioic ester derived from the reaction of a thioacetic acid S-alkyl ester with dimethyl thiophosphorochloridate(NCCS). It is a phosphorothioic ester and an organosulfur compound. It has potential applications as a chelating agent or catalyst in organic synthesis.	CCOP(=S)(SCC)SC(C)C
86289164	The molecule is a long-chain polyunsaturated fatty acid anion that is the conjugate base of (13Z,16Z,19Z)-docosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion, a polyunsaturated fatty acid anion and a docosatrienoate. It is a conjugate base of a (13Z,16Z,19Z)-docosatrienoic acid.	CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCC(=O)[O-]
71297458	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 glucosamine oligosaccharide.	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)NC(=O)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OLS[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)NC(=O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)NC(=O)C)O)O)NC(=O)OIC(=O)C)O
9860333	The molecule is a member of the class of 1H-phenalen-1-ones that is 1H-phenalene-1,3,4,7,9-pentol substituted by a keto group at position 2. It is isolated from the heartwood of the Natal Mahogany. It has a role as a plant metabolite, an antimicrobial agent and an antineoplastic agent. It is an organic hexacyclic compound, a member of phenols and a member of resorcinols. It is a conjugate acid of a 9-hydroxyjuglone(1-).	CC1=CC(=C2C3=C1C(=O)C=C(C3=C(C(=C2O)O)[O-])O)O
135563725	The molecule is an ammonium ion resulting from the protonation of the tertiary amino group of a monoterpenoid indole alkaloid. It is a methyl ester, an organic heterotetracyclic compound, and a bridged compound. It is a conjugate acid of a chiral (non-racemic) form of the alkaloid.	C/C=C\1/C[NH+]2CC[C@@H]1[C@H](C3=C(CC2)C4=CC=CC=C4N3)C(=O)OC
135885207	The molecule is an anionic C5 cyanine-type compound having indoleinine and dihydropyrano[3,2-g]quinolinium substituents at either end. It has a role as a fluorochrome.	CCN1C2=CC3=C(C=C2C(=CC1(C)C)C)/C(=C/C=C/C=C/C4=[N+](C5=C(C4(C)CCCC(=O)O)C=C(C=C5)S(=O)(=O)[O-])CCCS(=O)(=O)[O-])/C=C(O3)C6=CC=CC=C6
5961	The molecule is the L-enantiomer of glutamine. It is an amino acid found in proteins and a fundamental metabolite. It is a polar amino acid, L-alpha-amino acid, and a L-glutamic acid derivative. It is a conjugate base of a L-glutaminium and a conjugate acid of a L-glutaminate. It is an enantiomer of a D-glutamine. It is a tautomer of a L-glutamine zwitterion.	C(CC(=O)N)[C@@H](C(=O)O)N
35023177	The molecule is a prostaglandin F2 alpha, which is an important lipid mediator involved in various physiological and pathological processes, such as regulation of blood flow, inflammation, and uterine contractions. It contains a cyclopentane ring and long hydrocarbon chain with multiple double bonds and has a role as a vasoconstrictor agent and bronchoconstrictor agent.	CCCCC[C@@](C)(/C=C/[C@H]1[C@H](C[C@@H]([C@@H]1C/C=C\CCCC(=O)O)O)O)OC
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.	CC(=O)OC[C@]12CC[C@]3([C@]1(C[C@@H](C2)OC(=O)C)CC=C4[C@@H]3CC[C@@]5([C@@]4(CCC(=O)C5(C)C)C)C)C
14187216	The molecule is a brominated derivative of L-tyrosine, with the bromine atom at the C-5 position of the benzyl group. It exhibits biological roles as an antithyroid drug and a human xenobiotic metabolite. It is a brominated L-alpha-amino acid and a halogenated L-tyrosine.	C1=CC(=C(C=C1C[C@@H](C(=O)O)N)Br)O
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.	C[C@H](CCCC(C)C)[C@@H]1C=C(C=CC1C(=O)O)O
45266920	The molecule is a zwitterionic form of a synthetic carba-analog of cefaclor, with carbon replacing sulfur at position 1. Used to treat a wide range of infections caused by both gram-positive and gram-negative bacteria, it has a role as an antibacterial drug and an antimicrobial agent. It is a conjugate acid of a loracarbef anion and a tautomer of a loracarbef zwitterion.	C1CC(=C(N2[C@H]1[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)C(=O)O)Cl
72715788	The molecule is an organic cation obtained by deprotonation of the carboxy group and protonation of the two amino functions of epivancomycin; major species at pH 7.3.	CC(C)C[C@H](C(=O)N[C@@H]1[C@@H](C2=CC(=C(C=C2)OC3=CC4=CC(=C3O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)[NH3+])OC6=C(C=C(C=C6)[C@H]([C@H]7C(=O)N[C@@H](C8=C(C(=CC(=C8)O)O)C9=C(C=CC(=C9)[C@H](C(=O)N7)NC(=O)[C@@H]4NC(=O)[C@@H](NC1=O)CC(=O)N)O)C(=O)[O-])O)[NH2+]C)Cl)Cl)O
70679195	The molecule is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 19 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.	CCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCC(C)C)O)O
11764616	The molecule is a 2-[benzyl(phenyl)amino]ethyl 5-(5,5-dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate that has (R)-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 (S)-efonidipine.	CC1=C([C@@H](C(=C(N1)C)P2(=O)OCC(CO2)(C)C)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OCCN(CC4=CC=CC=C4)C5=CC=CC=C5
11136668	The molecule is a cyclodepsipeptide that is N-(3-hydroxypicolinoyl)-L-threonyl-D-alpha-aminobutyryl-L-prolyl-N-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 cyclodepsipeptide and a macrolide antibiotic.	CC[C@H]1[C@@H](C(=O)N[C@@H]2[C@@H](CC(=C(C2)C)/C)O)[C@@H]([C@@H](C1=O)C)O[C@@H]3[C@@H]([C@H](O[C@H]3C)C)O/C=C/CC(C4=CCC(=CC4)O)O
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, an unsaturated fatty acyl-CoA and a long-chain fatty acyl-CoA. It is a conjugate acid of a (3R,7Z,10Z,13Z,16Z)-3-hydroxydocosatetraenoyl-CoA(4-).	CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O
23615192	The molecule is an oxo dicarboxylate anion formed by deprotonation of both carboxy groups of 2-oxoadipic acid. It has a role as a human metabolite and a mouse metabolite. It derives from an adipic acid and a 2-oxoadipic acid. It is a conjugate base of a 2-oxoadipate.	C(CC(=O)C(=O)[O-])C(=O)[O-]
132282450	The molecule is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#22, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#22.	C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCC(=O)[O-])O)O
51520704	The molecule is a furanocoumarin derivative obtained by substitution of the hydrogen at position 8 of psoralen by a methyl group. It has a role as a plant metabolite, an insecticide, and a furocoumarin. It is a furanocoumarin, an aromatic ether, and a member of isoindoles.	C=C(C)C1=C2C(=C3C(=C1O)C(=CC(=O)O3)C=C2)C4=CC=CC=C4
56955928	The molecule is a polyketide-isoprenoid that is isolated from Aspergillus. It has a tetracyclic structure with isoprenoid side chain containing three lactone functionalities and a spiro union. It exhibits antifungal and anti-inflammatory activities.	C[C@H]1[C@@]2(C(=O)O[C@]3([C@@H](C4=C([C@]5(CC[C@]4([C@@]2(C3=C)C(=O)O1)C)C=CC(=O)OC5(C)C)C)O)C)O
9912721	The molecule is a monocarboxylic acid that is 1-benzylidene-1H-indene which is substituted at positions 2, 3, and 5 by methyl, carboxymethyl, and fluorine respectively, and in which the phenyl group of the benzylidene moiety is substituted at the para position by a methylsulfinyl group. Further, it contains a pentaether side chain and nitrate ester functionality. It is an organofluorine compound, a sulfoxide, a monocarboxylic acid, and an organic nitrate ester. It is derived from acetic acid.	CC1=C(C2=C(C1=C\C3=CC=C(C=C3)SC)C=CC(=C2)F)C(=O)OCCCCO[N+](=O)[O-]
5880	The molecule is a 3beta-hydroxy steroid that is (5alpha)-androstane substituted by a beta-hydroxy group at position 3 and an oxo group at position 17. It has a role as an androgen and a human metabolite. It is a 17-oxo steroid, a 3beta-hydroxy steroid and an androstanoid. It derives from a 5alpha-androstane.	C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)O
86289611	The molecule is a flavonoid oxoanion that is the conjugate base of vitexin 2''-O-beta-L-rhamnoside obtained by deprotonation of the OH group at position 7 on the chromene. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as a plant metabolite. It is a conjugate base of a vitexin 2''-O-beta-L-rhamnoside.	C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@@H]5[C@H]([C@@H]([C@H](O[C@H]5CO)O)O)O)O
25085695	The molecule is the stable isotope of argon with relative atomic mass 38.964313, 99.6 atom percent natural abundance and nuclear spin 3/2.	[39Ar]
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.	C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](OC([C@@H]2NC(=O)C)O)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)OS(=O)(=O)O)O)O)O)O
70697809	The molecule is an antrocamphin A having racemic configuration. A naphthopyranone isolated from the fungus Antrodiacamphorata. It exhibits anti-inflammatory and cytotoxic properties. It is an organic heterotetracyclic compound, an oxacycle, and an organic heterobicyclic compound.	CCCC(C(=O)OC)C(=O)C=C1C2=CC=CC3=C2[C@@H]1C[C@]34CO4C(=O)OC
145944410	The molecule is a tetrahydroprotoberberine alkaloid that has a role as a dopamine D1 antagonist and dopamine D2 antagonist. It is a member of isoquinolines and a dibenzoazepine.	C1=CC=C2C(=C1)C(=CN2)CC3=[NH+]C(=C4CCCN4C3)O
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.	CCN(CC)C(=O)C(=C(C#N)C1=CC(=C(C=C1O)O)[N+](=O)[O-])N(CC)CC
7948	The molecule is a cresol that consists of toluene substituted by a hydroxy group at position 4. It has a role as an antiseptic drug, a disinfectant, and a solvent. It is a member of phenols and a member of methylbenzenes. It derives from a hydroxy compound of toluene.	CC1=CC(=CC(=C1)C)O
53356689	The molecule is an organic peroxonitrate compound that consists of acetic acid in which one of the oxygens of the hydroxy group is replaced by an OONO group. It has a role as an atmospherically persistent pollutant, a powerful oxidizing agent, and a vasodilator agent. It is an organic nitrate, a peroxynitrate, and a member of acetic acids.	C(=O)([O-])N=O
40152782	The molecule is a sulfonamide that is 5-chloronaphthalene-2-sulfonamide in which one of the hydrogens of the nitrogen atom is substituted by a 4-aminobutyl group. It is a sulfonamide, an organochlorine compound, a member of naphthalenes and a primary amino compound. It is a conjugate base of a N-(4-aminobutyl)-5-chloronaphthalene-2-sulfonamide(1+).	C1=CC2=C(C=CC(=C2)S(=O)(=O)NCCCC[NH3+])C(=C1)Cl
457954	The molecule is a tetracycline antibiotic that is a derivative of 4-dimethylamino-4-deoxytetracycline with a methyl group at the 7-position. It has a role as an antibiotic, an antimicrobial agent and a protein synthesis inhibitor. It is a tetracycline, a dihydroxyfuranone, a secondary amino compound, and a nitro compound.	C([C@@H]1[C@H]([C@H]([C@@H](O1)C2=NC(=CS2)C(=O)N)O)O)O
11831045	The molecule is a carbobicyclic compound that is 1,2,3,4,6,7,8,8a-octahydronaphthalene which is substituted by hydroxy groups at position 10, an isopropyl group at position 2, methyl groups at positions 4 and 8a, and a double bond between positions 4 and 5 (the 2S,4R,8aR,10S stereoisomer). It is a cadinane sesquiterpenoid, a carbobicyclic compound, a tertiary alcohol, and a member of octahydronaphthalenes with a role in plant metabolism as a volatile oil component.	C[C@@H]1CC[C@H](C2=CC(=C)C[C@]12C)C(C)C
16684434	The molecule is an organic sodium salt composed of sodium and a thiolate ester of para-toluenesulfonic acid coordinated to a methylmercury cation. It is an organomercury compound containing an alkyl mercury substructure. It has a role as an alkylating agent.	CC[Hg]SC1=CC=C(O)C=C1
71627215	The molecule is a dicarboximide that has an isoindole core with two carbonyl groups at positions 2 and 3 and a substituted benzene ring. The substituents include a methoxy group and two ester functionalities. It also has an additional piperidone ring with a diketone function. The compound is polyfunctional and exhibits various functional groups such as enones, aromatic ethers, and esters.	COC1=C(C=CC(=C1)/C=C/C(=O)C(=CC2=CC3=C(C(=O)N(C3=O)C4C(=O)NC(=O)CC4)C=C2)C(=O)/C=C/C5=CC(=C(C=C5)O)OC)O
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.	CC(=CCCC(=C)C=O)C
121596230	The molecule is a steroid sulfate dianion obtained by deprotonation of both sulfo groups of 4-androstene-3beta,17beta-diol disulfate. It is a conjugate base of a 4-androstene-3beta,17beta-diol disulfate anion and a 4-androstene-3beta,17beta-diol disulfate.	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OS(=O)(=O)[O-])CCC4=C[C@H](CC[C@]34C)OS(=O)(=O)[O-]
1826	The molecule is a carboxylic acid that is acetic acid wherein one of the methyl hydrogens is replaced by a 5-hydroxyindol-3-yl group. It has a role as a human metabolite, a plant metabolite, a mouse metabolite, and an auxin. It is a member of hydroxyindoles, a monocarboxylic acid, and a member of indole-3-acetic acids. It is a conjugate acid of a (5-hydroxyindol-3-yl)acetate.	C1=CC2=C(C=C1O)C(=CN2)CC(=O)O
52923754	The molecule is a phosphatidylcholine O-34:2 in which the alkyl and acyl groups specified at positions 1 and 2 are hexadecyl and (11Z,14Z)-eicosadienoyl respectively. It is a phosphatidylcholine O-34:2 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from an (11Z,14Z)-icosadienoic acid.	CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC
21895630	The molecule is a polyunsaturated fatty acid anion resulting from the removal of a proton from the carboxy group of (2E,6E,10E)-geranylgeranic acid; major species at pH 7.3. It is a polyunsaturated fatty acid anion and a methyl-branched fatty acid anion. It is a conjugate base of a (2E,6E,10E)-geranylgeranic acid.	CC(=CCCC/C(=C/CC/C(=C/CO)/C)/C)C
636405	The molecule is a semi-synthetic parenteral cephalosporin with a tetrazolyl moiety that confers beta-lactamase resistance. It has a role as an antibacterial drug.	CN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)[C@H](C4=CC=C(C=C4)O)NC(=O)C5=C(C=CC(=C5)O)C)SC2)C(=O)O
40572166	The molecule is a 2-hydroxy-3-methylpentanoate in which the stereocentres at positions 2 and 3 both have S-configuration. It is a (2S)-2-hydroxy fatty acid anion and a 2-hydroxy-3-methylpentanoate. It is a conjugate base of a (2S,3S)-2-hydroxy-3-methylpentanoic acid.	CC[C@@H](C)[C@H](C(=O)[O-])O
21520	The molecule is a naphthalenesulfonic acid that is naphthalene-1,3-disulfonic acid carrying additional hydroxy and 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.	C1=CC=C(C=C1)N=NC2=CC=C(C=C2)N=NC3=C(C4=CC=CC=C4C=C3S(=O)(=O)O)O.C1=CC=C(C=C1)N=NC2=CC=C(C=C2)N=NC3=C(C4=CC=CC=C4C=C3S(=O)(=O)O)O
7541	The molecule is a member of the class of chloroanilines that is 1,2,4-trichlorobenzene substituted by an amino group at position 5 which in turn is substituted by a 2,4-dichloro-6-oxo-1,6-dihydro-1,3,5-triazin-4-yl group at the amino nitrogen. It has a role as an herbicide. It is a chloroaniline, an aromatic amine and a halobenzene.	C1=CC=C(C=C1)N=N=N(Cl)Cl
72193679	The molecule is a glycosyloxyflavone that is luteolin with a 6-O-beta-D-arabinopyranosyl-beta-D-glucopyranosyl entity attached at position 7 via a glycosidic linkage. It has a role as a metabolite. It is a glycosyloxyflavone, a trihydroxyflavone and a disaccharide derivative. It derives from a luteolin.	C1[C@@H]([C@H]([C@@H]([C@H](O1)OC2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O
931	The molecule is an aromatic hydrocarbon made up of a single benzene ring. It is a simple aromatic compound and the parent structure of many organic compounds.	C1=CC=C2C=CC=CC2=C1
91666449	The molecule is an organophosphate ester of a hydroxy fatty acid, specifically (9Z)-12-hydroxyoctadec-9-enoic acid with a phosphate group attached at position 12. It is a carboxyalkyl phosphate and a hydroxy monocarboxylic acid. It is a conjugate acid of a (9Z)-12-(phosphonooxy)octadec-9-enoate.	CCCCCCC(C/C=C\CCCCCCCC(=O)O)OP(=O)(O)O
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.	CCC(C)CCCC(C)CCCC(C)CCCC(C)C
135453893	The molecule is a norrubrofusarin that is obtained by oxidative coupling of two molecules of 3-methylorcinol. It is a member of phenols, a naphtho-gamma-pyrone, and a benzochromenone. It is a conjugate acid of a norrubrofusarin(1-).	CC1=CC(=O)C2=C(O1)C3=C(C=C(C=C3C=C2O)O)O
131801228	The molecule is a polyanionic polymer obtained by deprotonation of the phosphate and diphosphate groups of 4-O-[poly(1-D-ribitylphosphonato)-1-D-ribitylphosphonato-(2R)-1-glycerylphosphonato]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl ditrans,octacis-undecaprenyl diphosphate; major species at pH 7.3. It is an organophosphate oxoanion and a polyanionic polymer.	CC(=CCC/C(=C/CC/C(=C/CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\COP(=O)([O-])OP(=O)([O-])O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)OP(=O)([O-])OC[C@@H](COP(=O)([O-])OC[C@@H](COP(=O)([O-])OC[C@H]([C@H]([C@H](CO)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O)O)O)O)NC(=O)C)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C
70698273	The molecule is a meroterpenoid that is ferruginol which has been substituted by 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.	CC(C)C1=C(C=C2C(=C1)CC[C@@H]3[C@@]2(C[C@@H](CC3(C)C)O)C)O
10509108	The molecule is a cyclodepsipeptide isolated from Jaspis splendens. A derivative of jaspamide, it exhibits anti-tumour activity. It has a role as an antineoplastic agent, an animal metabolite and a marine metabolite. It is a cyclodepsipeptide, a macrocycle, an organobromine compound, and a secondary alcohol.	CC[C@@H]1C(=O)N([C@@H](C(=O)N[C@H](CC(=O)O[C@H](C[C@H](/C=C(/C[C@@H](C(=O)N1)C)\C)C)C)C(=O)N[C@H](C(=O)O)C2=CC=C(C=C2)O)CC3=C(NC4=CC=CC=C43)Br)C
10932278	The molecule is a bicyclic unsaturated lactone that consists of a tetrahydro-2H-pyran-2-one bearing a 5-aminopentyl and a methylidene group at positions 6 and 5 respectively. It has a role as a bacterial metabolite, an antioomycete agent, and a plant metabolite. It is a lactone, a member of pyrans, and an enol.	CC/C=C\1/C2=CC=CC=C2C(=O)O1
7573	The molecule is a tertiary amine that features a diethylamine group connected to a biphenyl structure. It is used as a stabilizer for antioxidants and as an intermediate in the production of pharmaceuticals, agrochemicals, and dyes. It is a dialkylarylamine, a tertiary amino compound, and a phenylpropanolamine derivative.	CC(C)NC1=CC=C(C=C1)NC2=CC=CC=C2
53493585	The molecule is a terpene lactone that is 13,28-epoxyolean-11-en-28-one substituted by an alpha-hydroxy group at position 3 and a hydroxy group at position 30. 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.	C[C@]12CC[C@H](C([C@@H]1CC[C@@]3([C@@H]2C=C[C@@]45[C@]3(CC[C@@]6([C@H]4CC(CC6)(C)C)C(=O)O5)C)C)(C)C)(O)C[C@H]25CC[C@@H]3[C@@]4(CC[C@@]56[C@]3(CC[C@@H](C[C@]45C)O)C(=O)O6)C2)C
5443	The molecule is a methylbenzoic acid in which the methyl substituent is located at position 4 and carries a sulfanyl group. It derives from a benzoic acid. It is a conjugate acid of a 4-mercaptobenzoate.	C1=CC=C(C(=C1)C(=O)O)S
102571766	The molecule is a hydroxydocosahexaenoate(1-) that is the conjugate base of (4Z,7Z,10Z,13E,16Z,19Z)-13-hydroxydocosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a hydroxydocosahexaenoic acid with six carbon-carbon double bonds and a 13-hydroxy substituent. It is a fatty acid anion, a polyunsaturated fatty acid anion, and a hydroxydocosahexaenoate.	CC/C=C\C/C=C\C=C\C(C/C=C\C/C=C\C/C=C\CCC(=O)[O-])O
24906335	The molecule is a derivative of chalcocarbonic acid, a thiocarbonyl compound, and a one-carbon compound. It features a sulfide and thiolate anion group in its structure. It is a conjugate base of hydrogen trithiocarbonate and a sulfur molecular entity.	C(=S)([S-])[S-]
91825610	The molecule is an O-acylcarnitine with an (R)-3-hydroxyisobutyryl substituent. It has a role as a human metabolite and derives from a 3-hydroxyisobutyric acid. It is an O-hydroxybutyryl-L-carnitine and a hydroxy-fatty acyl-L-carnitine.	CC(C(=O)O)C(=O)OC(CC(=O)[O-])C[N+](C)(C)C
21158461	The molecule is a 13-HPODE(1-) that is the conjugate base of 13(S)-HPODE, obtained by deprotonation of the carboxylic acid function. Major microspecies at pH 7.3. It is a conjugate base of a (13S)-HPODE. It is an enantiomer of a 13(R)-HPODE(1-).	CCCCC[C@@H](/C=C/C=C\CCCCCCCC(=O)[O-])OO
5283387	The molecule is a primary fatty amide resulting from the formal condensation of the carboxy group of (9Z)-octadec-9-enoic acid with ammonia. It has a role as a human metabolite. It derives from a (9Z)-octadec-9-enoic acid.	CCCCCCCC/C=C\CCCCCCCC(=O)N
13267935	The molecule is a 17beta-hydroxy steroid, being 17beta-estradiol methoxylated at C-2. It has a role as an antineoplastic agent, an antimitotic, a metabolite, a human metabolite, a mouse metabolite and an angiogenesis modulating agent. It is a 17beta-hydroxy steroid and a 3-hydroxy steroid. It derives from a 17beta-estradiol.	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=C(C(=C4)OC)O
44419700	The molecule is a member of the class of beta-carbolines that is 9H-beta-carboline substituted by a methyl group at position 2 and a hydroxy group at position 6. It has a role as a metabolite and an EC 3.1.1.8 (cholinesterase) inhibitor. It is a member of beta-carbolines, an organic cation, and an alkaloid.	C[N+]1=CC2=C(C=C1)C3=C(N2)C=CC(=C3)O
25105143	The molecule is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and a 10-phenyldecanoyl group attached to the nitrogen. It derives from an alpha-D-galactose.	CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCCCCC2=CC=CC=C2)O)O
45480580	The molecule is an amino disaccharide consisting of 2-acetamido-2-deoxy-beta-D-galactopyranose and 2-acetamido-2-deoxy-alpha-D-glucopyranose residues joined in sequence by a (1->4) glycosidic bond. It is an amino disaccharide and a member of acetamides.	CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@@H]2[C@H]([C@@H](O[C@@H]([C@@H]2O)CO)O)NC(=O)C)CO)O)O
6096946	The molecule is a salt formed by the combination of two ammonium cations and one thiosulfate anion. It has a role as a fertilizer and a nitrification inhibitor. It contains two ammonium ions and a thiosulfate(2-).	[NH4+].[NH4+].[O-]S(=O)(=S)[O-]
42607530	The molecule is a member of the class of chalcones that is a trans-chalcone substituted with hydroxy groups at positions 4 and 4', a methoxy group at positions 2' and 6', and a prenyl group at position 3'. It is an aromatic ether and a member of chalcones. Derived from a trans-chalcone, this compound has potential biological and pharmacological activities.	CC(=CC=C(CC=C1C=CC(=C(C1=O)OC)O)C=O)C
353908	The molecule is a guaiacyl lignin that has a role as a plant metabolite. It is characterized by a furofuran structure, a primary alcohol group, a secondary alcohol group, a dimethoxybenzene group, and a polyphenol structure. It is derived from a guaiacylglycerol.	COC1=CC(=CC(=C1O)OC)C2C3COC(C3CO2)C4=CC(=C(C=C4)OC(CO)C(C5=CC(=C(C=C5)O)OC)O)OC
5315472	The molecule is a diarylheptanoid that is hept-6-en-3-one substituted by a 4-hydroxyphenyl group at positions 1 and 7. 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 phenols and a ketone.	COC1=C(C=CC(=C1)/C=C/C(=O)CC(=O)/C=C/C2=CC(=C(C=C2)O)OC)O
134814692	The molecule is an undecaprenyl phosphate having three (E)- and seven (Z)-double bonds. It is a conjugate acid of a tritrans,heptacis-undecaprenyl phosphate(2-).	CC(=CCC/C(=C/CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\COP(=O)(O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C
241582	The molecule is a chlorinated nitrile in which a phenylacetonitrile is substituted by a chloro group at position 4. It is a chlorohydrocarbon, a nitrile, and a member of chlorobenzenes. It derives from a phenylacetonitrile.	C1=CC=C(C=C1Cl)CC#N
20848964	The molecule is a cholanic acid anion that is the conjugate base of ursocholic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an ursocholic acid.	C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@@H](C4)O)C)O)O)C
10366713	The molecule is a tetracyclic triterpenoid that is lupane-3beta-ol substituted by an oxo group at position 28 and a methylidene group at position 24. It has a role as a natural product, a plant metabolite, and an antileukemic agent. It is a tetracyclic triterpenoid, a cyclic terpene ketone, a secondary alcohol, and a tertiary alcohol.	C[C@H](CC/C=C(\C)/C=O)[C@H]1CC[C@@]2([C@@]1(CCC3=C2C(=O)C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C
58067884	The molecule is a carbobicyclic compound that is 1,2,3,4,4a,5-hexahydronaphthalene substituted at position 1 by a propan-2-yl group and at positions 4 and 7 by methyl groups. Additionally, it carries an isopropenyl group at position 2 (the 1R,4R,4aS diastereoisomer). It is a sesquiterpene and a carbobicyclic compound.	CC[C@@H](C)C[C@H]1CCCC2=CC[C@H](C[C@]12C)C
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-).	C[C@H]1C(=O)[C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C)O
92136209	The molecule is a branched amino oligosaccharide that is a pentadecasaccharide derivative consisting of a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues 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], an N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-[N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-alpha-D-mannosyl branched heptasaccharide unit [linked (1->6)], and an N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl linear tetrasaccharide unit [linked (1->3)]. It is a glucosamine oligosaccharide and an amino oligosaccharide.	CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5O)NC(=O)C)O[C@H]6[C@H]([C@H](O[C@H]([C@@H]6O)O[C@@H]7[C@H](O[C@H]([C@@H]([C@H]7O)NC(=O)C)O[C@]7(C[C@@H]([C@H]([C@@H](O7)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)CO)O)O)CO)CO)O)CO)O)O)O)O
135398703	The molecule is a 5,10-methenyltetrahydromethanopterin derivative with phosphate and a single carboxylic acid group. It is an organophosphate oxoanion, a hydroxy compound, and a carboxylic acid anion. It is a conjugate base of a 5,10-methenyltetrahydromethanopterin.	C[C@H]1[C@@H](N(C2=C(N1)N=C(NC2=O)C=C)C)[C@@H](C)NC3=CC=C(C=C3)C[C@@H]([C@@H]([C@@H](CO[C@@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O[C@@H](CCC(=O)O)C(=O)O)O)O)O)O)O
91854812	The molecule is an amino disaccharide consisting of N-acetylgalactosamine having an alpha-D-glucopyranose residue at the 3-position. It is an amino disaccharide, a glycosylglucose derivative, and a member of acetamides. It derives from a hydride of N-acetyl-alpha-D-glucosamine and an alpha-D-glucose.	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@@H]([C@H]([C@@H](OC2O)CO)O)O)CO)O)O
25245217	The molecule is a dicarboxylic acid, containing a sulfonyl substituent. It has a role as an environmental contaminant and human metabolite. It is a conjugate base of a 3-sulfinatopyruvate acid. It derives from a pyruvic acid and is an organosulfonate oxoanion.	C(C(=O)C(=O)[O-])S(=O)(=O)[O-]
193326	The molecule is a member of the class of pyrazines that is amiloride in which the amino substituent of the pyrazine ring that is adjacent to the chloro substituent has been substituted by an N,N-diethylamino moiety. 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.	CC(NC1=NC(=C(N=C1Cl)C(=O)N=C(N)N)N)C
439854	The molecule is an oxime consisting of an ethanolamine moiety where the hydroxyl group is replaced by a 1H-indol-3-yl group, and the amino group is substituted with a hydroxyimino group. It has a role as a plant metabolite, a mouse metabolite, and a human xenobiotic metabolite. It is an oxime, an ethanolamine, and a member of indoles. It is derived from an ethanolamine and an indole.	C1=CC=C2C(=C1)C(=CN2)CC=NO
165435	The molecule is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of isovaleric acid. It has a role as a human metabolite and a mouse metabolite. It is a member of oxoanions and a member of acyl-CoAs. It is a conjugate acid of an isovaleryl-CoA(4-).	CC(C)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O
56936304	The molecule is a 1,2-diacyl-sn-glycerol with lauroyl and oleoyl groups as the 1- and 2-acyl groups, respectively. It derives from a lauric acid and an oleic acid.	CCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC/C=C\CCCCCCCC
78437958	The molecule is a dipeptide anion obtained by removal of protons from the two carboxy groups and protonation of the amino group of alanine; major species at pH 7.3. It derives from a glutamic acid and an alanine. It is a conjugate base of gamma-Glu-Ala.	CCC(C(=O)O)NC(=O)CC[C@@H](C(=O)[O-])[NH3+]
3017	The molecule is an organic thiophosphate that is diethyl hydrogen phosphorothioate in which the hydrogen of the hydroxy group has been replaced by a 6-methyl-2-(propan-2-yl)pyrimidin-4-yl group. It is an active metabolite of the pesticide diazinon. It has a role as a marine xenobiotic metabolite and an environmental contaminant. It is an organic thiophosphate and a member of pyrimidines.	CC1=NC(=NC(=N1)P(=S)(OCC)OCC)C(C)C
25202011	The molecule is a trianion of 5-amino-1-(5-phospho-D-ribosyl)imidazole having the phospho group at the 5'-position and a carboxylate group at the 5-position on the imidazole ring. It has a role in biological processes and metabolism. It derives from a carbamic acid and is a 1-(phosphoribosyl)imidazole, an imidazole-4-carboxylate, and an aminoimidazole. It is a conjugate base of a 5-carboxylatoamino-1-(5-O-phosphonato-D-ribosyl)imidazole(3-).	C1=C(N(C=N1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O)NC(=O)[O-]
60815	The molecule is a monocarboxylic acid ester resulting from the formal condensation of the aryl amino group of 1-(4-methoxybenzoyl)-4-[(4-oxoazetidin-2-ylidene)methyl]piperidine 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.	CC(=O)N(C1=CC=CC=C1)C2(CCN(CC2)C(=O)C)C(=O)OC
11954128	The molecule is a member of the class of dibenzofurans that is dibenzo[b,d]furan substituted by a chloro group at position 7 and a hydroxy group at positions 2 and 3. It is a member of dibenzofurans, an organochlorine compound and a member of phenols. It derives from a hydride of a dibenzofuran.	C1=CC2=C(C=C1O)C3=C(C=CC(=C3O2)Cl)
52921825	The molecule is an omega-6 fatty acid that is nonatriacontanoic acid having five double bonds located at positions 17, 20, 23, 26 and 29 (the 17Z,20Z,23Z,26Z,29Z-isomer). It is an omega-6 fatty acid and an ultra-long-chain fatty acid. It is a conjugate acid of a (17Z,20Z,23Z,26Z,29Z)-nonatriacontapentaenoate.	CCCCCCCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O
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-).	C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O)C(=O)N
439392	The molecule is a enantiomer of 3-methylmalic acid, a 2-hydroxydicarboxylic acid with carboxy groups at positions 1 and 3 and a methyl group at position 2. It is a conjugate acid of a 3-methylmalate(2-).	C(C)(C)[C@H](C(=O)O)C(=O)O
70697797	The molecule is a clerodane diterpene isolated from leaves of Casearia arborea. It has a role as a plant metabolite. It is a carbobicyclic compound, an enoate ester, a butenolide, a clerodane diterpene, and a diol. It derives from a casarborenolide A.	CC1=C2[C@@H](OC1=O)[C@@H](C3=C2C4=C([C@H](CC(CC=C[C@@]45C)C3)(C)C)C)CO
76972186	The molecule is a diterpene lactone that is phorbol substituted by a hydroxy group at position 20 and an acetate ester group at position 12. It has a role as a plant metabolite. It is a phorbol ester, an acetate ester and a tertiary alpha-hydroxy ketone.	CC1=C[C@]23[C@H]4[C@@]25[C@@H]1C=C([C@@]24(C(=C([C@]3([C@@](C(=O)O5)(CC=CCO)CC(=O)OC)CCO)O)C)C=O)O
71728342	The molecule is an organosulfate oxygen anion derived from the deprotonation of the sulfo group of holothurin A3 acid. It is a conjugate base of a holothurin A3 acid.	C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@H]5C4=C[C@@H](C67[C@]5(CC[C@@]6([C@](OC7=O)(C)C(CC(=O)O)C)O)C)O)C)OS(=O)(=O)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H](CO9)O)OC)O)O
46861568	The molecule is a hydroxamic acid that results from the formal condensation of the carboxy group of N-(3-aminopropyl)-N-hydroxyacetamide with the primary amino group and two carboxy groups of L-ornithine, followed by the formation of an amide linkage between the amino group of the first N-(3-aminopropyl)-N-hydroxyacetamide and the carboxy group of the second citric acid. It is a siderophore and a bacterial metabolite, and has a role in iron chelation. It is a hydroxamic acid, a tricarboxylic acid, and a 2-hydroxy-carboxylic acid. It derives from L-ornithine and citric acid. It is a conjugate acid of a L-ornithine-derived tricarboxylate.	CC(C(=O)O)OC(=O)C(CCN)NC(=O)C(CCC(=O)O)NC(=O)c(CC(=O)O)(N)CN(CC(N(C(=O)CC(=O)[O-])C)O)C(=O)O
132274131	The molecule is a complex consisting of two equivalents of the enolate anion of propane-2-one, two equivalents of ammonium cation, two water molecules, and a titanium(II) cation. The enolate anion is a versatile intermediate in organic synthesis, and the complex might be relevant in various organic transformations involving metal enolates.	CC(C(=O)OCC(=O)C)O[Ti-2]OCC(C(=O)C)OC.CC(C)(=O)OCC(=O)C.N.N
61460	The molecule is an inorganic sodium salt composed of sodium cations and arsenate dianions in a 2:1 ratio, and it is combined with eight water molecules. It has a role as a poison. It contains an arsenate(2-).	O.O.O.O.O.O.O.[Na+].[Na+].[O-][As](O)=O
442153	The molecule is a trihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7, and 4', as well as a prenyl group at position 8. It has a role as a plant metabolite and a radical scavenger. It is a trihydroxyflavanone, a member of 4'-hydroxyflavanones, and a (2S)-flavan-4-one. It derives from a (2S)-naringenin.	C1C(OC2=C(C=CC(=C2C1=O)O)C=C(C)CCC)C3=CC=C(C=C3)O
650	The molecule is an alpha-diketone that is pentane substituted at the 2- and 3-positions by oxo groups. It has a role as a flavouring agent. It is an alpha-diketone and a methyl ketone. It derives from a hydride of a pentane.	CCC(=O)C(=O)C
126456439	The molecule is an iron(III) hydroxamate isolated from fungi and bacteria including Penicillium species and Neurospora crassa. It is a growth factor for coprophilous fungi. It has a role as a Penicillium metabolite. It is a Fe(III)-complexed hydroxamate siderophore and a homoallylic alcohol. It contains a desferricoprogen(3-).	C/C(=C\C(=O)N(CCC[C@H]1C(=O)N[C@H](C(=O)N1)CCCN(C(=O)/C=C(\C)/CCCOC(=O)[C@H](CCCN(C(=O)/C=C(\C)/CCO)[O-])N(C(C)O)O)[O-])[O-])/CCO.[Fe+3]
86355	The molecule is a sulfonamide derivative which acts as a selective inhibitor of MMP-9 (matrix metalloproteinase-9). It contains pyrimidinyl and triazolopyrimidinyl substructures and a sulfonamide group. This molecule has roles as an enzyme inhibitor, a biological metabolite, and an antineoplastic agent.	CC1=NN(C=C1S(=O)(=O)NC(=O)N2CC(=NC(=N2)NC3=NC=NC=N3)OC)C4=NN=NN4C
5281421	The molecule is a germacranolide sesquiterpene lactone with formula C19H26O5, found in various plant species from the Asteraceae family. It exhibits anti-inflammatory, anti-cancer, and antiviral properties. It has a role as an anti-inflammatory agent, an antineoplastic agent, and a plant metabolite. It is a germacranolide, a secondary alcohol, an alpha-hydroxy ketone, and an enoate ester.	C/C/1=C\[C@H](C[C@@H]2C[C@@H](CC[C@@H]2O)C(=O)O1)[C@H](C)C(=O)OCC(C)C
11103	The molecule is a cyclic tetrapyrrole that belongs to the protoporphyrin class, with hydroxymethyl groups at positions 2 and 13. It has a role as a mouse metabolite and an Escherichia coli metabolite. It is a conjugate acid of a protoporphyrin (2-)	CC1=C(C2=CC3=C(C(=C([N-]3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1[N-]2)C)C=C)C)C=C)C=C)OCC)CCC(=O)O.CC1=C(C2=CC3=C(C(=C([N-]3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1[N-]2)C)C=C)C)C=C)C=C)OCC)CCC(=O)O.O.[Mg+2]
6321	The molecule is an organosulfonic acid featuring an alkane chain with two sulfonic acid groups and a thioether linkage. It is a conjugate acid of a trithioorganosulfonate.	C(C(CS(=O)(=O)O)S)S(=O)(=O)O
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.	COC1=CC(=C(C=C1C(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O
24848419	The molecule is an anion, obtained by deprotonation of the carboxylic acid group of fluvastatin. It is a conjugate base of fluvastatin, which is a synthetic statin used to lower levels of blood cholesterol. The molecule features a fluorophenyl group, a bicyclic system, and two chiral centers with R configurations.	CC1=C(C(=CC=C1)F)C(C=C2C(=C(NC2=O)C=C[C@@H](O)C[C@@H](O)CC(=O)[O-])C3CCCC3)C
131801242	The molecule is a polyanionic polymer consisting of alternating (1->2)-alpha-L-rhamnosyl and (1->4)-alpha-D-galacturonosyl residues, with the carboxy groups deprotonated. It is a major species at pH 7.3 and has both polyanionic and carbohydrate acid anion properties.	C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)[O-])O)O)O)O
10210	The molecule is a dicarboxylic acid monoanion. It is a conjugate base of a diphenic acid. It is a conjugate acid of a diphenate(2-).	C1=CC=C(C(=C1)C2=CC=CC=C2C(=O)O)C(=O)O
445091	The molecule is a member of the fluorenone family that features a 1,3-dihydro-2H-indol-2-one core, with a phenyl group at position 3 and the keto group at position 9. The molecule is substituted at positions 1, 2, and 4 by methyl, N-phenylcarbamoyl-vinyl, and 1-methylindol-2-ylidenyl groups, respectively. It exhibits antipsychotic activity and acts as a dopamine receptor antagonist. It is a member of fluorenones, a member of anilides, and an indolylidene compound.	NC(=O)C1=CC=C(C=C1)NC(=O)C2=C(C3=CC=CC=C3C4=CC=C2N=CC4)C5(C5(C)C)CCCC6=CC=CC7=C6C=CC=C7
135884483	The molecule is a nucleoside 5'-diphosphate(2-) arising from deprotonation of two of the three phosphate OH groups of inosine 5'-diphosphate. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an IDP.	C1=NC(=O)C2=C(N1)[N=CN]2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OP(=O)(O)[O-])O)O
5312785	The molecule is a long-chain fatty acid with a hydroxy group at the alpha position and a carboxyl group at the omega position. It is a derivative of pentacosanoic acid, with a hydroxy group at the second carbon from the alkyl end and a carboxyl group at the terminal carbon. It is a conjugate acid of a pentacosanoate.	C(CCCCCCCCCCCCC(=O)O)CCCCCCCCCCCCO
379	The molecule is an octanoic acid, also known as caprylic acid, which is a saturated medium-chain fatty acid with an eight-carbon backbone. It has a role as an antibacterial agent, a human metabolite, and a plant metabolite. It is a straight-chain saturated fatty acid and a medium-chain fatty acid. It is a conjugate acid of an octanoate.	CCCCCCCC(=O)O
86289243	The molecule is a 1-alkylglycerone 3-phosphate in which the alkyl group is specified as oleyl. It is a conjugate acid of a 1-oleylglycerone 3-phosphate(2-).	CCCCCCCC/C=C\CCCCCCCCOCC(=O)COP(=O)(O)O
40490688	The molecule is a (5Z,8Z,11Z)-14,15-dihydroxyicosatrienoate obtained by deprotonation of the carboxy group of (5Z,8Z,11Z,14S,15S)-14,15-dihydroxyicosatrienoic acid; major species at pH 7.3. It is a conjugate base of a (5Z,8Z,11Z,14S,15S)-14,15-dihydroxyicosatrienoic acid. It is an enantiomer of a (5Z,8Z,11Z,14R,15R)-14,15-dihydroxyicosatrienoate.	CCCCC[C@H]([C@@H](C/C=C\C/C=C\C/C=C\CCCC(=O)[O-])O)O
11434515	The molecule is a quaternary ammonium cation that is the bromide salt of aclidinium. A muscarinic acetylcholine M3 receptor antagonist, for the long-term maintenance treatment of bronchospasm associated with chronic obstructive pulmonary disease (COPD). It has a role as a muscarinic antagonist and a bronchodilator agent. It is a quaternary ammonium ion and an organic cation. It derives from an aclidinium and contains a 1,3-benzodithiole group.	CC1(CCN2CCC1[C@H]2OCC3=CC=CC=C3)C(=O)OCC4=CC=CS4
126	The molecule is a hydroxybenzaldehyde carrying a hydroxy substituent at position 2. It has a role as a nematicide and a plant metabolite.	C1=CC=C(C(=C1)C=O)O
51371330	The molecule is a member of the class of thienopyridines that is 2-acetoxy-4,5,6,7-tetrahydrothieno[3,2-c]pyridine in which the amino hydrogen is replaced by a 2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl group. It is an acetate ester, a member of cyclopropanes, a ketone, a member of monofluorobenzenes, a tertiary amino compound and a thienopyridine.	CC(=O)OC1=CC2=C(S1)CCN(C2)[C@@H](C3=CC=CC=C3F)C(=O)C4CC4
14105084	The molecule is the streptothricin acid obtained by hydrolysis of the lactam group of streptothricin D. It is a conjugate base of a streptothricin D acid (pH 7.3).	C([C@H]1C(=O)N([C@@H](C1)N)C2=NC[C@@H]([C@H](N2)C(=O)O)O)CN
10176675	The molecule is a structurally diverse compound featuring a benzene ring substituted at two positions: one with an amide group (linked to a beta-alanine moiety) and another with a nitro group. It has potential applications in various chemical and pharmaceutical industries. It is a member of nitrobenzenes and a monoamide.	C(CC(=O)NC1=CC=C(C=C1)[N+](=O)[O-])N
71581186	The molecule is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (9Z,12Z,15Z,18Z,21Z)-hexacosapentaenoyl-CoA; major species at pH 7.3. It is a polyunsaturated fatty acyl-CoA(4-) and an ultra-long-chain fatty acyl-CoA(4-). It is a conjugate base of a (9Z,12Z,15Z,18Z,21Z)-hexacosapentaenoyl-CoA.	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O
24744	The molecule is a carbamate ester that is biphenyl-4-ylmethyldicarbamate in which the hydrogen of both hydroxy groups has been replaced by an N-methylcarbamoyl group. It has a role as a drug metabolite. It is a carbamate ester and a biphenyl. It derives from a carbamic acid and a biphenyl-4-ylmethanol.	COOC(=O)NC1=CC(=CC=C1)OC(=O)NC2=CC(=C(C=C2)C)C
583776	The molecule is a monocarboxylic acid that contains a phenyl ring substituted with an amino group and a carboxylic acid group attached to an aliphatic chain. The structure is associated with 2-aminophenylpropionic acid. It has potential roles in various metabolic processes and interactions with proteins or enzymes and derives from a phenylacetic acid.	C1=C(C=CC=C1N)CC(=O)O
122198194	The molecule is an optically active form of lysinium having L-configuration. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a plant metabolite. It is a lysinium(1+) and a polar amino acid zwitterion. It is a conjugate base of a L-lysinium(2+). It is a conjugate acid of a L-lysine and a L-lysine zwitterion. It is an enantiomer of a D-lysinium(1+).	C(CCN)C[C@@H](C(=O)[O-])[NH3+]
545567	The molecule is a triacylglycerol in which the 1-acyl group is octadecanoyl and the 2- and 3-acyl groups are hexadecanoyl. 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. It derives from an octadecanoic acid and a hexadecanoic acid.	CCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC
16755619	The molecule is a carboxylate anion arising from the deprotonation of the carboxy group in 2-dehydropantoate, which is an oxo monocarboxylic acid with hydroxy and methyl substituents. It derives from pantoic acid and is a conjugate base of 2-dehydropantoate and an oxo fatty acid anion.	CC(C)C(C=O)C(=O)[O-]
129011035	The molecule is a beta-D-galactoside that is the 4-methoxyphenyl glycoside of a disaccharide consisting of a 3-O-sulfo-beta-D-glucuronic acid residue linked (1->3) to beta-D-galactose. It is a beta-D-galactoside and a disaccharide derivative. It derives from a beta-D-GlcpA-(1->3)-beta-D-Galp. It is a conjugate acid of a beta-D-GlcA3S-(1->3)-beta-D-Gal-OC6H4-4-OMe(1-).	COC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)OS(=O)(=O)O)O)O
126456479	The molecule is a leukotriene anion obtained by deprotonation of the carboxylic acid functions of 20-hydroxy-20-oxoleukotriene B4-20-(beta-D-glucuronide); major species at pH 7.3. It is a leukotriene anion, a dicarboxylic acid dianion and a carbohydrate acid derivative anion. It is a conjugate base of a 20-hydroxy-20-oxoleukotriene B4-20-(beta-D-glucuronide).	C(CCC(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)C/C=C\C[C@H](/C=C/C=C/C=C\[C@H](CCCC(=O)O)O)O
440394	The molecule is a 2-imino-4-oxo carboxylic acid derivative that is the 3,4-dihydro-4-oxo tautomer of 2-imino-3-hydroxyanthranilic acid. It is an oxo carboxylic acid and an imino compound. It is a conjugate acid of a 3,4-dihydro-4-oxo-2-iminoanthranilate. It is a tautomer of a 3-hydroxy-2-iminoanthranilic acid.	C1=CC(=NC(C(=C1)C(=O)O)O)O
4622630	The molecule is a tembetarine obtained by methylation of the tertiary amino function of (R)-reticuline. It has a role as a plant metabolite. It is a benzylisoquinoline alkaloid and a tembetarine. It derives from a (S)-reticuline. It is an enantiomer of a (R)-tembetarine.	C[N+]1(CCC2=CC(=C(C=C2[C@H]1CC3=CC(=C(C=C3)OC)O)O)OC)C
2175947	The molecule is a polycyclic organic compound with fused six- and five-membered rings containing heteroatoms of nitrogen. The five-membered rings are pyridines, and the central six-membered ring has a carbonyl group and a double bond opposite to each other. It is a member of pyridines and a polycyclic aromatic compound.	CC1=C(C(=O)C(C1)=C2C=CC=CN2)CC
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.	C1[C@@H](NC2=CC(=O)C(=O)C=C21)C(=O)O
135413494	The molecule is a 1,5-dihydroimidazo[2,1-]quinazoline having an oxo substituent at the 2-position and chloro substituents at the 6- and 7-positions, as well as a chloride counter ion. It has a role as an anticoagulant, a platelet aggregation inhibitor, an antifibrinolytic drug and a cardiovascular drug.	C1CC[NH+]1CCC2=NC3=C(C=CC(=C3C(=O)N2)O)Cl.Cl
72715817	The molecule is a macrolide antibiotic that is tylonolide having mono- and diglycosyl moieties attached to two of its hydroxy groups. It is found naturally as a fermentation product of Streptomyces fradiae. It has a role as a bacterial metabolite, an allergen, a xenobiotic and an environmental contaminant. It is an aldehyde, a disaccharide derivative, an enone, a leucomycin, a monosaccharide derivative and a macrolide antibiotic. It derives from a tylactone. It is a conjugate base of a tylosin(1+).	CC[C@H]1[C@@H](/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)[C@@H](C(=O)O1)C)O)C)O[C@H]2[C@@H]([C@H](C[C@H](O2)C)[NH+](C)C)O)C)C)C)CO[C@H]3[C@@H]([C@H]([C@H](C[C@@H](O3)C)O)OC)O
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.	CC(C)C1=C(C=C2C(=C1)C[C@@H]3[C@]24CCC[C@@]3(CO[C@@H]4O)C)O
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.	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]([C@H](CO)O)[C@@H](COP(=O)(O)O)O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O
5460049	The molecule is a ketoaldonic acid that has been deoxygenated at the 4-position and possesses a keto function at the 2 postition. It is a hexonic acid and a ketoaldonic acid. It is a conjugate acid of a 2,4-diketo-3-hydroxy-hexanoate. It derives from a gluconic acid.	C([C@@H]([C@H](C=O)O)O)C(=O)C(=O)O
25202620	The molecule is trianion of UDP-alpha-D-galacturonate arising from deprotonation of carboxy and diphosphate groups. It is a conjugate base of an UDP-alpha-D-galacturonic acid.	C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OC3[C@H]([C@H]([C@@H]([C@H](O3)C(=O)[O-])O)O)O)O)O
534994	The molecule is a cyclohexanone derivative featuring a ketone and a hydroxyl group on adjacent ring carbons, with a tert-butyl group attached to the ring as well as an ethylene bridge. It is an organic compound with potential use in synthetic chemistry.	CC(=O)C=C[C@H]1C[C@@H](C)O1
6443777	The molecule is a monohydroxybenzoic acid that is 4-hydroxybenzoic acid substituted at position 3 by a heptaprenyl group. It is a monohydroxybenzoic acid and an olefinic compound. It is a conjugate acid of a 4-hydroxy-3-all-trans-heptaprenylbenzoate.	CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C=CC(=C1)C(=O)O)O)/C)/C)/C)/C)/C)/C)/C)/C)C
25202158	The molecule is a hydroxyisoflavone that is isoflavone substituted by a hydroxy group at position 7 and methoxy groups at the 6-, 4'- and 5'-positions. It has a role as a plant metabolite. It is a hydroxyisoflavone and a member of 4'-methoxyisoflavones. It derives from an isoflavone.	COc1cc(ccc1C2=COC3=CC(=CC(=C3C2=O)OC)O)OC)OC
439232	The molecule is an N-acetyl-L-lysine with L-configuration, where the epsilon-amino group of L-lysine has been acetylated with acetic acid. It is a derivative of L-lysine and a member of N-acetyl-amino acids. It is a conjugate acid of an N_alpha-acetyl-L-lysinate.	CC(=O)N[C@@H](CCC[NH3+])C(=O)[O-]
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.	C1CCN2[C@@H]3C[C@@H]([C@@H](C2=C1)CN4[C@@H]3CCCC4)C5=CC=CC=C5
439403	The molecule is a dihydroxyquinolinemonocarboxylic acid that is quinoline-2-carboxylic acid substituted by hydroxy groups at the C-4 and C-7 positions. It has a role as an antioxidant and a metabolite. It is a dihydroxyquinoline and a quinolinemonocarboxylic acid. It is a conjugate acid of a xanthurenic acid di-anion.	C1=CC2=C(C(C1O)O)NC(=CC2=O)C(=O)O
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.	CC[C@@]1(C[C@@H]2C[C@@](C3=C(CN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)NCO
376	The molecule is a hydroxy monocarboxylic acid that is 3-hydroxy-5-oxohexanoic acid, containing a 5-oxo group and a carboxy group. It is a 5-oxo monocarboxylic acid, an oxo fatty acid, a medium-chain fatty acid, and a straight-chain fatty acid. It derives from a hexanoic acid. It is a conjugate acid of a 5-oxohexanoate.	CC(=O)CC(C(=O)O)O
24900164	The molecule is an organic heterohexasubstituted benzene containing an N-benzoylindoline skeleton. It has a role as an antitumor agent, an enzyme inhibitor, an anti-inflammatory agent and a cyclooxygenase 2 inhibitor. It is an organic heterohexasubstituted benzene, an organic heterotetracyclic compound, an acetamide, and an indole alkaloid.	COC1=C([C@]2(NC3=C(C1=O)C=CC=C3)C4=CC=CC=C4[C@@]5(CN2CP(=O)(OC)[C@H]5O)C)O
5460898	The molecule is a D-alpha-amino acid anion arising from the transfer of a proton from the carboxy group to the amino group of D-leucine. It has a role as a Saccharomyces cerevisiae metabolite and a bacterial metabolite. It is a leucinate and a D-alpha-amino acid anion. It is a conjugate base of a D-leucine. It is an enantiomer of a L-leucinate.	CC(C)C[C@H](C(=O)[O-])N
118796897	The molecule is an aromatic ketone with a fused bicyclic structure which features a quinolin-2(1H)-one scaffold and a methyl group adjacent to the nitrogen atom. It is a monocyclic-lactam and an azaacenaphthalene derivative.	CN1CCC2=CC(=C(C=C2N1)C=O)C
442630	The molecule is a cyclododecane containing mixed linkage amidine and ester linkages. It has a role as a metabolite and possesses a macrocyclic structure with alkyl chains. The molecule contains a secondary amine group and carboxylic ester groups.	C1OC2CCC1C3=C(C=CC=C3O2)C4=C5OCO[C@@H]6CCC[C@@H]6[C@@H]5C=CC=C4
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.	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O)O)O)O
11476460	The molecule is a member of the class of pyridines that is pyridine which is substituted by a 2-methyl-2H-tetrazol-5-yl group at position 2 and by a 2-fluoro-4-[(5R)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl group at position 5. Its phosphate pro-drug is 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.	CN1N=C(N=N1)C2=NC=C(C=C2)C3=C(C=C(C=C3)N4C[C@@H](OC4=O)CO)F.OP(=O)(O)O
25058191	The molecule is a bis(eta(5)-cyclopentadienyl)metal(II) having Ti(II) as the metal(II) species. The parent of the class of titanocenes. It is a member of titanocenes and a bis(eta(5)-cyclopentadienyl)metal(II).	[CH-]1[CH-][CH-][CH-][CH-]1.[CH-]1C=CC=C1.[Ti]
70698315	The molecule is a branched amino octasaccharide consisting of alpha-D-mannose, beta-D-mannose and two N-acetyl-beta-D-glucosamine residues linked sequentially (1->6), (1->4) and (1->4), to the alpha-D-mannose residue of which are linked (1->3) and (1->6) two further alpha-D-mannose residues and to the beta-D-mannose residue of which is (1->3)-linked an alpha-D-mannosyl-(1->2)-alpha-D-mannose unit. It has a role as an epitope. It is a glucosamine oligosaccharide, an amino octasaccharide and a (Hex)6,7(HexNAc)2.	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)NC(=O)C)O
73466	The molecule is a benzopyranone that is chromone which is substituted at position 3 by a 2-hydroxy-2-methylpropanoyl group and at position 5 by a beta-D-glucopyranosyl residue. It has a role as a plant metabolite. It is a benzopyranone, a chromone, a beta-D-glucoside, a monosaccharide derivative, and a secondary alcohol. It derives from a chromone.	C[C@H]1[C@H](OC[C@@H]2[C@H]1[C@@H](OC=C2CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)O
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.	C[C@@H](C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)OP(=O)(O)OC[C@H]([C@H]([C@H](CN1C2=CC(=O)C=CC2=CC3=C1NC(=O)NC3=O)O)O)O.Nc1ncnc2c1ncn2[C@H]1O[C@@H]([C@@@@H]([C@@H]1O)O)N2C=NC3=C2N=CN=C3O
10089677	The molecule is a brominated isatin derivative that consists of isatin bearing two bromo substituents at the 5- and 7-positions. It is a member of bromoanilines, an imide, a member of indoles, an oxo monocyclic compound, and a dihaloindole.	C1=CC=C2C(=C1)N=C(N2)C3=CC(=C(N3)Br)Br
70679087	The molecule is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 28 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.	CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O
6433141	The molecule is an aryl sulfide that is (2E)-3-phenyl-N-(2-sulfanylphenyl)prop-2-enamide in which the hydrogen of the thiol group is substituted by a 3-(dimethylamino)propyl group. It is a 5-hydroxytryptamine receptor antagonist and an inhibitor of SARS-CoV replication. It has a role as an EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor, an antiviral agent and an anticoronaviral agent. It is a tertiary amino compound, a secondary carboxamide, a member of cinnamamides and an aryl sulfide. It is a conjugate base of a cinanserin(1+). It is the hydrochloride salt form of the molecule.	CN(C)CCCSC1=CC=CC=C1NC(=O)/C=C/C2=CC=CC=C2.Cl
119058198	The molecule is a hydroperoxy fatty acid that is (12R)-hydroxy-(14R,15S)-epoxy-[5Z,8Z,10E]-icosatrienoic acid in which the hydroperoxy group is located at position 12S. It has a role as a human metabolite and a mouse metabolite. It is a conjugate acid of a (12S)-hydroperoxy-(14R,15S)-epoxy-(5Z,8Z,10E)-icosatrienoate.	CCCCC/C=C\C/C=C\C=C\[C@@H](/C=C/[C@@H]1[C@H](O1)CCCC(=O)O)OO
185639	The molecule is a very long-chain primary fatty alcohol that is octatriacontane in which a hydrogen attached to one of the terminal carbons is replaced by a hydroxy group. It has a role as a plant metabolite. It is a very long-chain primary fatty alcohol and a fatty alcohol 38:0. It derives from a hydride of an octatriacontane.	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO
4277439	The molecule is a hydroxy monocarboxylic acid anion that is isobutyric acid in which the acid hydrogen has been replaced by a hydroxy group. It derives from an isobutyric acid. It is a conjugate base of a 2-hydroxyisobutyric acid.	CC(CO)C(=O)[O-]
6431015	The molecule is a tricyclic sesquiterpene that contains a cyclobutane ring fused to a bicyclic carbon framework and is substituted with four methyl groups at positions 1, 3, 7 and 8 (the 1R,2R,3R,7S,9S-diastereoisomer). It is a sesquiterpene, a carbotricyclic compound, and a polycyclic olefin.	C[C@H]1CC[C@@H]2[C@]13C[C](C2(C)C)=C(C3(C)C)
53792010	The molecule is a uridine derivative with an aldehyde group at the 5-position of the ribose ring. It is a member of uridines and an organic aldehyde derivative.	C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)C=O)O)O
38081	The molecule is a monocarboxylic acid anion that is the conjugate base of flunixin, obtained by deprotonation of the carboxy group. It is a conjugate base of a flunixin.	CC1=CC(=C(C=C1)N)C(F)(F)FNC2=NC=C(C(=C2)C(=O)O)C
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 an (6Z,9Z,12Z,15Z)-octadecatetraenoic acid.	CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)[O-]
11363	The molecule is an alpha-diketone consisting of a phenyl ring attached to a carbonyl group and an adjacent ketone. It has a role as a metabolite and is a member of the alpha-diketone family and an aromatic ketone.	C1=CC=C(C=C1)C(=O)C(=O)C
70788998	The molecule is an L-glutamine derivative having a 2,4-dinitrophenyl substituent on nitrogen. It is a C-nitro compound, a non-proteinogenic L-alpha-amino acid and an L-glutamine derivative. It contains a 2,4-dinitrophenyl group.	C1=C(C=C(C(=C1[N+](=O)[O-])[N+](=O)[O-])N)[N+](=O)[O-]N[C@@H](CCC(=O)N)C(=O)O
53477563	The molecule is an oligosaccharide phosphate that is a pentasaccharide consisting of one glucuronic acid, two mannose and two glucose residues linked via a diphospho group to undecaprenol. It is a conjugate acid of a beta-D-Man-(1->4)-beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol(3-).	CC(=CCC/C(=C/CC/C(=C/CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\COP(=O)(O)OP(=O)(O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C
5317750	The molecule is a methoxyisoflavone that is isoflavone substituted at positions 4' and 7 by hydroxy and methoxy groups respectively. It belongs to the class of bioflavonoids and is known for its antioxidant properties. It is a metabolite, a plant-derived compound, and has a role in protecting against oxidative stress. It is a member of 7-hydroxyisoflavones and a member of 4'-methoxyisoflavones. It derives from an isoflavone.	COC1=CC2=C(C=C1)C(=O)C(=CO2)C3=CC=C(C=C3O)O
447568	The molecule is a furanose form of D-ribopyranose 1-phosphate, which is a conjugate acid of D-ribopyranose 1-phosphate(2-) and derives from a D-ribofuranose. It has a role in various biological processes and as a metabolic intermediate.	C([C@@H]1[C@H]([C@@H](C(O1)O)O)O)OP(=O)(O)O
92434	The molecule is a sulfonylurea in which the sulfonyl group is attached to a 2-tolyl group, while the non-sulfonated nitrogen is substituted by a 4,6-dimethylamino-2-[2-(trifluoromethyl)ethoxy]pyrimidin-2-yl group. It has a role as a herbicide, an EC 2.2.1.6 (acetolactate synthase) inhibitor, a marine xenobiotic metabolite and an environmental contaminant. It is a N-sulfonylurea, an aromatic ether, a member of pyrimidines, a sulfonamide, and a methyl ester.	COC(=O)C1=CC=CC=C1S(=O)(=O)NC(=O)N=C2N=NC(=NC2F)N(CC)CCF
71464681	The molecule is a pentapeptide composed of L-phenylalanine, L-tryptophan, L-tyrosine, L-glutamine and L-aspartic acid joined by peptide linkages. It has a role as a metabolite. It derives from a L-phenylalanine, a L-tryptophan, a L-tyrosine, a L-glutamine, and L-aspartic acid.	C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)O)NC(=O)[C@H](CCC(=O)N)N
24802447	The molecule is a 1-monopalmitoylglycerol ester in which the acyl groups at positions 1 and 3 are specified as palmitoyl (hexadecanoyl) and oleoyl respectively. It is a 1,3-diglyceride and a 1,3-diacyl-sn-glycerol. It derives from a hexadecanoic acid and an oleic acid.	CCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)O
86289484	The molecule is a naphthoate with a carboxylate group at position 1 and a methyl group at position 5. It is the conjugate base of a naphthoic acid and has a role as a bacterial xenobiotic metabolite. It is a conjugate base of a 5-methyl-1-naphthoic acid.	CC1=CC2=CC=CC=C2C(=C1)C(=O)[O-]
6276	The molecule is a primary alcohol that is hexane substituted by a hydroxy group at position 1. It has a role as a plant metabolite. It is a primary alcohol and a hexanol.	CCCCCO
5243870	The molecule is an organic heterotricyclic compound that is 4,9-dihydro-10H-benzo[4,5]cyclohepta[1,2-b]thiophen-10-one which is substituted at position 4 by a 1-methylpiperidin-4-ylidene group. A blocker of histamine H1 receptors with a stabilising action on mast cells, it is used (usually as its hydrogen fumarate salt) for the treatment of asthma, where it may take several weeks to exert its full effect. It has a role as a H1-receptor antagonist and an anti-asthmatic drug. It is an organosulfur heterocyclic compound, an organic heterotricyclic compound, a cyclic ketone, a member of piperidines, an olefinic compound and a tertiary amino compound. It is a conjugate base of a ketotifen(1+).	CC[C@H](C(=O)CC1=CC=C(C=C1)Cl)CC(=O)NCC[NH+](C)C
73064	The molecule is a dicarboxylic acid that is alanine in which one of the hydrogens attached to the nitrogen is substituted by a carboxymethyl group. It is a dicarboxylic acid, a non-proteinogenic alpha-amino acid, and a secondary amino compound. It derives from an alanine.	C(CC(N)CC(=O)O)C(=O)O
5464032	The molecule is a phenethylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose connected to a 3-phenyl-N-(sulfooxy)propylimidoyl group at the anomeric sulfur. It is a conjugate acid of phenethylglucosinolate and has a glucopyranosyl group at the sulfur atom.	C1=CC=CC=C1CC(S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)=NOS(=O)(=O)O
440064	The molecule is the L-enantiomer of glutamic acid. It has a role as a neurotransmitter, an Escherichia coli metabolite, and a mouse metabolite. It is a proteinogenic amino acid, a glutamic acid, and a L-alpha-amino acid. It is a conjugate acid of a L-glutamate(1-). It is an enantiomer of a D-glutamic acid.	C[C@@H]([C@@H](C(=O)O)N)C(=O)O
10257566	The molecule is a steroid glucuronide anion that is the conjugate base of calcidiol 3-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 3-O-(beta-D-glucuronide).	C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)C
11825433	The molecule is a 1-alkyl-sn-glycero-3-phosphate in which the alkyl group at C-1 is specified as hexadecyl. It is a tautomer of a 1-hexadecyl-sn-glycero-3-phosphoethanolamine zwitterion.	CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)O)O
24178773	The molecule is a scalarane sesterterpenoid, a secondary metabolite found in marine sponges of the family Thorectidae. It possesses a gamma-lactone ring and an acetate ester group, and it plays a role as a metabolite in the marine sponge organisms. It is an organic heteropentacyclic compound derived from the native marine environment.	C[C@]1(CCC[C@]2([C@H]1CC[C@@]3([C@@H]2C[C@H]([C@]4([C@H]3CC=C5[C@@H]4[C@@H](OC5=O)OC)C)O)C)C)C
25058109	The molecule is a polycyclic terpene which contains multiple conjugated double bonds and hydroxyl groups, contributing to the potential biological activity. It is a member of terpenoids and a polyene. It is derived from the combination of isoprene units and possesses potential antioxidant properties.	CC(=CCC/C(=C/CC/C(=C/C[C@H](/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)/O)/C)/C)C(O)C(O)C
50908214	The molecule is a tetracyclic triterpenoid isolated from the stems of Aglaia abbreviata. It has a role as a plant metabolite. It is a tetracyclic triterpenoid, a cyclic terpene ketone and a gamma-lactone.	C[C@]12CC(=C[C@@H]([C@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)C[C@@]5(CC=CC(O5)(CO)O)C
5282452	The molecule is a (6E)-7-[3-(4-fluorophenyl)-1-(cyclopropan-1-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid diastereoisomer in which the chiral centers beta- and delta- to the carboxy group have R configuration. It is an indolecarboxylic acid derivative with an attached cyclopropane ring and a fluorophenyl group. It is a conjugate acid of a (3R,5S)-fluorophenyl-indole-cyclopropane carboxylate(1-).	CC(C)C1=C(C(=C(N1CC[C@@H](C[C@@H](CC(=O)O)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4
126843487	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 3-oxochenodeoxycholic acid. It derives from a chenodeoxycholic acid. It is a conjugate acid of a 3-oxochenodeoxycholoyl-CoA(4-).	C[C@H](CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)[C@H]4CC[C@@H]5[C@@]4([C@H](C[C@H]6[C@H]5CC[C@H]7[C@@]6(CCC(=O)C7)C)O)C
45266877	The molecule is a butan-4-olide having a (4-methylbenzenesulfonyloxy)ethyl group at the 3-position and a methyl substituent at the 5-position. It is a butan-4-olide, an arenesulfonate ester and a member of toluenes.	CC1(CC(C(=O)O1)COS(=O)(=O)C2=CC=C(C=C2)S(=O)(=O)N)C
449688	The molecule is a quaternary ammonium salt with a radioactive (11)C-choline moiety, which can be used as a radioactive tracer during positron emission tomography (PET) scans to help detect sites of recurrent prostate cancer. It has roles as a radioactive tracer, radioactive imaging agent, and diagnostic agent. The molecule is a chloride salt, quaternary ammonium salt, and an (11)C-modified compound.	C[N+](C)([11CH3])CCO
5328	The molecule is a thiazole featuring 4-aminobenzenesulfonamide and N-methylcarbamoyl moieties. It has a role as an antibacterial drug. It is a sulfonamide, a secondary amino compound, a carbamate ester, and a member of thiazoles.	CC1=NN=C(S1)C2=CC=CC=C2NS(=O)(=O)C3=CC=C(C=C3)N
91855781	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.	CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O[C@H]2[C@H]([C@H](O[C@@H]([C@@H]2O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO)O)CO)O)O
40488288	The molecule is a prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin B2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an organic molecular entity, a prostaglandins B and a prostaglandin carboxylic acid anion. It is a conjugate base of a prostaglandin B2.	CC/C=C\C[C@@H](/C=C/C1=C(C(=O)CC1)C/C=C\CCCC(=O)[O-])O
244285	The molecule is a propionate ester of the class of phenols that is resorcinol in which one of the phenolic hydroxy groups has been converted into its propionate ester. It has a role as a keratolytic agent and an antibacterial agent. It is a member of phenols and a member of phenyl propionates. It derives from a resorcinol.	CCC(=O)OC1=CC=CC(=C1)O
50909829	The molecule is 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.	C1=CC(=C(C=C1C2=C(C=C3C(=CC(=O)C=C3O2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O)O)[O-]
5283960	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.	C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(C(=O)C[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CCC(=O)C4)C)O)C
104794	The molecule is a steroid that is estra-1,3,5(10)-trien-16beta-ol substituted by a methoxy group at position 3 and a 4-(2-aminobutylamino)-4-oxobutyl group at position 17. It is a synthetic anabolic-androgenic steroid and a selective androgen receptor modulator. It derives from a hydride of an estrane.	C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@H]2OC)NC(CCCC4C=CC(=O)N4)CCCC)CCC5=C3C=CC(=C5)O
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.	CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@H](C4)O)C)C
30231	The molecule is an aryl beta-D-glucoside that is 3-hydroxyphloretin in which the hydroxyl hydrogen at position 2' is replaced by a 6-O-beta-D-xylosyl-beta-D-glucosyl group. It is an aryl beta-D-glucoside, a member of dihydrochalcones, a disaccharide derivative and a polyphenol. It derives from a phloretin.	COc1cc(OC[C@@H]2O[C@@H]([C@@H]([C@H]([C@@H]2O)O)O[C@H]3[C@@H]([C@H]([C@@](C(=O)O3)(O)CO)O)O)c(O)c(C=Cc4ccc(O)c(O)c4)c1O
50901029	The molecule is a resin glycoside that is the tetrasaccharide derivative of jalapinolic acid. Isolated from Ipomoea batatas, it has a role as a metabolite. It is a cinnamate ester, a macrocyclic lactone, a resin glycoside, a tetrasaccharide derivative, a dodecanoate ester, and a decanoate ester. It derives from a trans-cinnamic acid and a jalapinolic acid.	CCCCCCCCCCCC(=O)O[C@H]1[C@@H](O[C@H]([C@@H]([C@@H]1O)OC(=O)/C=C/C2=CC=CC=C2)O[C@H]3[C@@H](O[C@H]([C@@H]([C@@H]3OC(=O)CCCCCCCCC)O[C@H]4[C@@H](O[C@@H]5[C@@H]([C@@H]4OC(=O)CCCCCCCCC[C@@H](O[C@H]6[C@H](O5)[C@H]([C@H]([C@H](O6)C)O)O)CCCCC)O)C)C)C
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.	C[C@@H]([C@H]1C(=O)NC(=[NH+]C)O1)C2=CNC3=CC=CC=C32
16114919	The molecule is a member of the class of xanthones that is 1,2,3,4,4a,9a-hexahydro-9H-xanthen-9-one substituted by hydroxy groups at positions 1, 4 and 8, methyl groups at positions 3 and 4a and a methoxy group at position 6 (the 1S,3S,4S,4aS,9aS stereoisomer). Isolated from the marine algicolous fungus Monodictys putredinis, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a member of phenols, an aromatic ether and a secondary alcohol.	C[C@H]1C[C@@H]([C@@H]2C(=O)C3=C(C=C(C=C3O[C@@]2([C@H]1O)C)OC)O)O
43708	The molecule is a cephalosporin antibiotic with a [(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl group at position 3 and a 2-(4-dimethylaminophenylacetamido) group at position 7 of the cephem skeleton. It has a role as an antibacterial drug. It is a conjugate acid of a cefazedone(1-).	CN(C)CC1=NNN=N1CSC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)C4=CSC(=N4)N)SC2)C(=O)O
70697744	The molecule is an endoperoxide bridge containing a bicyclic sesquiterpene which is known as artemisinin. It has a role as an antimalarial drug and a sesquiterpenoid originally isolated from the plant Artemisia annua. It is a sesquiterpene lactone and an organic peroxide.	C[C@H]1[C@@H]([C@H](CCC1OP(O1)(O1)C)C)C=C
126456484	The molecule is a 3-oxo-fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate functions of 11-oxo-ETE-CoA; major species at pH 7.3. It is a long-chain fatty acyl-CoA(4-) and an unsaturated fatty acyl-CoA(4-). It is a conjugate base of an 11-oxo-ETE-CoA.	CCCCCC(=O)CC/C=C\C/C=C\C/C=C\CCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O
18343309	The molecule is an alkanesulfonate with a linear alkyl chain connecting the sulfonate functionality to a methyl group. It is a conjugate base of a 2-(methylthio)ethanesulfonic acid. It has a role as a bacterial metabolite and a plant metabolite.	CSCCS(=O)(=O)[O-]
136163229	The molecule is an L-alanine derivative that is the quaternary ammonium salt of tenofovir alafenamide. Used in combination therapy for the treatment of viral infections, this compound acts as an antiviral drug and an HIV-1 reverse transcriptase inhibitor. It is also a prodrug, a phosphoramidate ester, a member of 6-aminopurines, and an isopropyl ester. It derives from an adenine.	C[C@H](CN1C=NC2=C(N=CN=C21)N)OC[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)OC3=CC=CC=C3.[NH3+]
70678811	The molecule is a bioactive sphingoid which is the 1-deoxymethyl derivative of sphinganine. It is an amino alcohol and has a role as a metabolite. It derives from a sphinganine. It is a conjugate acid of a 1-deoxysphinganine.	CCCCCCCCCCCCCCCC(=O)C[NH3+]
54177449	The molecule is a dipeptide formed from L-methionine and L-alanine residues. It has a role as a metabolite. It derives from a L-methionine and a L-alanine. It is a tautomer of a Met-Ala zwitterion.	CC(=O)N[C@@H](CCSC)C(=O)N[C@@H](C(C)C)C(=O)O
57404333	The molecule is a tetracyclic triterpenoid that has a role as a plant metabolite. It is a lanostane derivative with a hydroxyl group at positions 25, and 26 along with a carbonyl group at position 21. It is found in various plants and possesses a range of biological activities. It is a cyclic terpene ketone, a tetracyclic triterpenoid, and a diol.	CC(=O)[C@H]1CC[C@@]2([C@@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)O)C)C)[C@@]5(CC[C@H](O5)C(C)(C)O)C
12444628	The molecule is a catechol having a 6-heptenyl substituent at the 3-position and an E double bond at positions 2 and 4. It exhibits antioxidant properties and acts as an antimicrobial agent. It is a member of catechols and derives from an octadecatrienoic acid.	CCCCC/C=C\C/C=C\CCCCCCCC1=C(C(=CC(=C1)O)O)C
6347578	The molecule is a dipeptide formed by the condensation of the carboxy group of L-proline with the amino group of alanine. It has a role as a metabolite. It derives from a L-proline and a L-alanine.	C1C[C@H](N(C)C(=O)O)[C@@H]1C(=O)N[C@@H](C)C(=O)O
25244039	The molecule is a C20-gibberellin dicarboxylic acid anion obtained by deprotonation of the carboxy groups of gibberellin A12. It is a C20-gibberellin and a gibberellin dicarboxylic acid. It is a conjugate base of a gibberellin A12(1-).	C[C@@]12CC[C@@H]([C@@]([C@H]1[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)C(=O)[O-])(C)C(=O)[O-])O
71627264	The molecule is an 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.	C1=CC(=CC=C1C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)O[C@@H]5[C@H]([C@@H]([C@H](O[C@H]5OC6=CC(=C(C=C6)O)O)CO)O)O)O)O)O)O)O
52926014	The molecule is a 3-sn-phosphatidyl-L-serine in which the phosphatidyl acyl groups at positions 1 and 2 are specified as stearoyl and arachidoyl respectively. It derives from an octadecanoic acid and an eicosanoic acid. It is a conjugate acid of a 1-stearoyl-2-arachidoyl-sn-glycero-3-phospho-L-serine(1-).	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCCCCCCCCCCCC
5358363	The molecule is a fatty acid ethyl ester obtained by the formal condensation of trans-2-heptenoic acid with ethanol. It has a role as a metabolite. It derives from a trans-2-heptenoic acid.	CCCC/C=C/C(=O)OCC
24597	The molecule is a potassium salt of the dichromate(2-) anion, consisting of two potassium cations and one dichromate(2-) anion. It is used as an oxidizing agent in various industrial and laboratory applications and is a component of certain paints, inks, and dyes. It is an inorganic salt, a potassium compound, and a chromium oxoanion.	[O-]Cr(=O)(=O)[O-].[K+].[K+]
71464513	The molecule is an amino acid zwitterion resulting from the transfer of a proton from the carboxy to the amino group of L-serine substituted at nitrogen by a carbamoyl group. It is a tautomer of an N-carbamoyl-L-serine.	C([C@@H](C(=O)[O-])[NH3+])ONC(=O)N
86290125	The molecule is UDP-N-acetylmuramoyl-L-alanyl-D-gamma-glutamate, a nucleotide sugar oxoanion and a derivative of glutamic acid. It is involved in the biosynthesis of bacterial cell walls. The molecule is a conjugate base of UDP-N-acetyl-alpha-D-muramoyl-L-alanyl-D-gamma-glutamate.	C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCCC[NH3+])C(=O)O)C(=O)O)NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C
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.	C[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CCC(=O)C4)C)C=O
5280693	The molecule is a polyprenyl glucosyl phosphate in which a glucosyl residue is linked to a di-trans, poly-cis-undecaprenyl group via a diphospho group. It is a conjugate acid of di-trans, poly-cis-undecaprenyl diphosphate alpha-D-Glucopyranosyl ester(2-).	CC(=CCC/C(=C/CC/C(=C/CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\COP(=O)(O)OP(=O)(O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C
72193813	The molecule is a 3-hydroxy fatty acyl-CoA(4-) arising from the deprotonation of the phosphate and diphosphate functions of (3S)-3-hydroxyeicosanoyl-CoA. It is a 3-hydroxy fatty acyl-CoA(4-) and a long-chain fatty acyl-CoA(4-). It is a conjugate base of (3S)-3-hydroxyeicosanoyl-CoA.	CCCCCCCCCCCCCCCCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)O
86583354	The molecule is a lipid A derivative that consists of a linear tetrasaccharide phosphate 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 member of lipid As and a dodecanoate ester.	CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1O)CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)[C@H](CO)O)O)OP(=O)(O)OCCN)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)NC(=O)C)O)O)C(=O)O)OC[C@@H]5[C@H]([C@@H]([C@H]([C@H](O5)OP(=O)(O)OP(=O)(O)OCCN)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCC
53477615	The molecule is a glycopeptide that consists of (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl, phenylalanyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence with an isostere-modified IleAlaGly tripeptoid unit attached to the amino terminus.	CC[C@H](C)[C@@H](C(=O)N[C@@H](C)CCCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC[C@H](CN)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)NCC(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)O)N
9281	The molecule is an organic chloride salt containing a symmetrically 1,3-disubstituted 2,2'-dinitrobenzene functional group. It has a role as a mutagen and a dye. The structure consists of two triphenyltetrazolium cations and two chloride anions.	C1=CC(=C(C=C1[N+](=O)[O-])N2N=C(N=[N+]2C3=CC=CC=C3)C4=CC=CC=C4)OC.[Cl-].[Cl-]
5283137	The molecule is a member of the class of thromboxanes B that is (5Z,11E,17Z)-thromboxa-5,11,17-trien-1-oic acid substituted by hydroxy groups at positions 8 and 14. It has a role as a human metabolite, an anti-aggregating factor, and a biological oxidoreductant. It is a thromboxane, a monocarboxylic acid, and a conjugate acid of a thromboxane B2(1-).	CC/C=C\C[C@@H](/C=C/[C@H]1[C@H]([C@H](CC(=O)O1)O)C/C=C\CCCC(=O)O)O
131841573	The molecule is a zwitterionic form of 6,7-dichloro-L-tryptophan having an anionic carboxy group and a protonated alpha-amino group; major species at pH 7.3. It is a L-tryptophan derivative, a non-proteinogenic L-alpha-amino acid and an organochlorine compound. It is a tautomer of a 6,7-dichloro-L-tryptophan.	C1=C(C(=C(C=C1Cl)Cl)N)C[C@@H](C(=O)[O-])[NH3+]
129011085	The molecule is a steroid glucuronide anion that is the conjugate base of 5alpha-dihydrotestosterone 17-O-[beta-D-glucuronosyl-(1->2)-glucuronide] arising from deprotonation of the carboxylic acid functions; major species at pH 7.3. It is a steroid glucosiduronic acid anion and a dicarboxylic acid dianion. It is a conjugate base of a 5alpha-dihydrotestosterone 17-O-[beta-D-glucuronosyl-(1->2)-glucuronide].	C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O)C
87	The molecule is a hydroxy monocarboxylic acid that is a propionic acid derivative containing a hydroxy group at the 3-position. It has a role in human metabolism and is a conjugate acid of a 3-hydroxyisobutyrate.	CC(C)(CO)C(=O)O
92139	The molecule is an alpha-curcumene that has R configuration at the chiral centre. It has a role as a metabolite. It is an enantiomer of a (+)-alpha-curcumene.	CC1=CC=C(C=C1)C(C6=CC(C)CC=C6C)C
10237010	The molecule is a tripeptide consisting of one D-aspartic acid and two L-cysteine units joined by peptide linkages. It is derived from a D-aspartic acid and a L-cysteine.	C(CC(=O)N)[C@@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)O)N
644065	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-).	C[C@@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O
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-).	C1CC(=CN([C@@H]1O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)N
3334	The molecule is a 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.	COC(=O)NC1=NC2=C(N1)C=C(C=C2)SC3=CC=CC=C3
70679193	The molecule is a sphingomyelin 37:1 obtained by formal condensation of the carboxy group of eicosanoic 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 37:1. It derives from a 15-methylhexadecasphing-4-enine and an eicosanoic acid.	CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCC(C)C)O
5288907	The molecule is a mucopolysaccharide composed of repeating beta-D-glucopyranuronosyl-(1->3)-beta-D-N-acetylgalactosaminyl units. It has a role as a mouse metabolite. It is a conjugate acid of a chondroitin D-glucuronate anion.	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO)O[C@H]2[C@@H]([C@@H]([C@H]([C@H](O2)C(=O)O)O)O)O)O
129320392	The molecule is an unsaturated fatty amine with a primary amino group. It has an (E,E,E)-triene system and an (S)-configured hydroxy group present in the structure. It is a secondary allylic alcohol, an alpha,beta-unsaturated aldehyde, and a polyunsaturated fatty aldehyde with a positive charge on the nitrogen atom.	N[C@@H](CCCC/C=C/C=C/C=C/CCO)
8813	The molecule is a diethyl ether featuring a guanidine functional group connected to phenyl ring, and is combined with two molar equivalents of isethionic acid to form a salt. It is a synthetic derivative used as an antimicrobial agent and antiseptic drug. The structure contains guanidinium and organosulfonate salt groups, and is a conjugate base of a diethylguanidinium(2+).	C1=CC(=CC=C1C(=N)N)CCCN2CCCN2)C(=N)N.C(CS(=O)(=O)O)O.C(CS(=O)(=O)O)O
13586798	The molecule is a pyridine alkaloid that is 2,2'-bipyridine substituted at position 6 by a cyano group and at position 4 by a methoxy group. It exhibits various biological activities and has a role as an antineoplastic agent, a bacterial metabolite, and a marine metabolite. It is a member of bipyridines, a pyridine alkaloid, an aromatic ether, and a nitrile. It derives from a hydride of a 2,2'-bipyridine.	COC1=CC(=NC(=C1)C#N)C2=CC=CC=N2
16061104	The molecule is a prostaglandin F derivative comprising prostaglandin F1 alpha lacking the 15-hydroxy group and having C=C double bonds at the 12- and 14-positions. It has a role as a metabolite and an anti-inflammatory agent. It derives from a prostaglandin F1 alpha. It is a conjugate acid of a 15-deoxy-Delta(12,14)-prostaglandin F1 alpha(1-).	CCCCC[C@@H](/C=C/[C@H]1C=CC(=O)[C@@H]1C/C=C/C=C/CCCC(=O)O)O
3008318	The molecule is a fatty amide resulting from the formal condensation of palmitic acid with the primary amino group of 2-amino-3-(morpholin-4-yl)-1-phenylpropan-1-ol. It is a fatty amide, a secondary alcohol, a tertiary amino compound, a member of morpholines and a member of benzyl alcohols.	CCCCCCCCCCCCCCCC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN2CCOCC2
12118082	The molecule is an azaphilone that is 9a,9b-dihydro-1H-furo[2,3-h]isochromene-6,8(6aH,9H)-dione substituted by a hexanoyl group at position 9, a methyl group at position 6a, and an undec-4-en-3yl group at position 3. 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 gamma-lactone, an azaphilone, an enone, an organic heterotricyclic compound, and a secondary alcohol.	C[C@H]1C=CC2=C(O[C@@H]([C@@H]2C(=O)O[C@@]([C@@H]1C)(O)CC(=C)C)C(=O)CCCCCC
9884262	The molecule is a naphthochromene that is 4H-naphtho[2,3-g]chromene-4,6,11-trione substituted by hydroxy groups at positions 5, 7 and 9 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.	CC1=CC(=O)C2=C(C=C3C(=C2O1)C(=O)C4=C(C(=C(C=C4C3=O)O)O))O)O
91847513	The molecule is a disaccharide that is D-glucopyranose in which the hydroxy group at position 2 has been converted into the corresponding alpha-D-galactopyranoside. It is an alpha-D-galactoside and a glycosylglucose. It derives from a D-glucopyranose.	C([C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O
45480615	The molecule is a branched pentasaccharide consisting of a trisaccharide chain of alpha-D-galactose, beta-D-galactose and beta-D-glucose residues linked sequentially (1->3) and (1->4), with alpha-L-fucosyl residues attached by (1->2) and (1->3) linkages to the beta-D-galactose and beta-D-glucose residues respectively. It derives from an alpha-L-Fucp-(1->3)-[alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)]-beta-D-Glcp.	C[C@@H]1[C@@H](C[C@H]([C@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]([C@H]2O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O[C@H]4[C@@H](O[C@H]([C@@H]([C@@H]4O)O)O)C)CO)O)O[C@H]5[C@@H]([C@H]([C@H]([C@@H](O5)C)O)O)O)O")
72144	The molecule is a terpene derivative known as parthenolide, a sesquiterpene lactone found in certain medicinal plants such as feverfew. It has anti-inflammatory, anticancer, and antifungal properties. It is a sesquiterpenoid and a member of phenols. It derives from a germacranolide.	C[C@@H]1[C@H]2CC[C@@H](C1)[C@H](C2)C3=C(C(=CC(=C3)O)C(C)(C)C)O
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->3)-beta-D-Gal 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->3)-beta-D-Galp-yl group. It derives from an oct-7-en-1-ol.	C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)OCCCCCCC=C)CO)CO)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O)O")
16212738	The molecule is an organic chloride salt and a cyanine dye. It has a role as a fluorochrome. It contains a C7-indocyanine cation and a perchlorate anion.	CCCCCCCCCCCCCCCCCCCCN1C(=CC=C2C1=C3C(=C(N=C3C)CCCCCCCCCCCCCCCCCCCC)C2=O)C.[O-]Cl(=O)(=O)=O
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 by a 4-chlorophenoxy group. It is a member of biphenyls, an aromatic ether, a member of triazoles and a secondary alcohol.	CC(C)(COc1ccc(cc1)Cl)C(O)CN2C=NC=N2
440638	The molecule is a dipeptide obtained by formal condensation of the carboxy group of L-proline with the amino group of L-lysine. It has a role as an antimicrobial agent and exists as a zwitterionic compound at neutral pH conditions.	CC(N)C[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)N
2952	The molecule is an organic compound with nitrogen-heterocyclic structure. It consists of a 1,2,3-triazin-4-one ring fused with a benzene ring and a salicylidene ring. The molecule has a role as an inhibitor targeting various enzymes and has potential applications in medicinal chemistry.	O=C1N(C(=O)N(C1)N)/NC=C/C2=CC(=C(O2)C3=CC=C(C=C3)[N+](=O)[O-])C
91855999	The molecule is an amino trisaccharide consisting of alpha-L-fucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose and 2-acetamido-2-deoxy-alpha-D-galactopyranose 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.	C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O)CO)OC[C@@H]3[C@@H]([C@@H]([C@H]([C@H](O3)O)NC(=O)C)O)O)NC(=O)C)O)O)O
246983	The molecule is a tetracyclic triterpenoid comprised of a lanostane skeleton which is 3beta-hydroxylated and has double bonds at the 9(11)- and 24-positions. It has a role as a metabolite. It is a 3beta-sterol, a tetracyclic triterpenoid and a 3beta-hydroxy-4,4-dimethylsteroid. It derives from a hydride of a lanostane.	C[C@H](CCCC(C)C)[C@H]1CC[C@@]2([C@@]1(CCC3=C2C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C
25791064	The molecule is a monosaccharide derivative 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.	COC1=C(C=C(C=C1OC)/C=C/C=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
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-).	C(C(=O)C(=O)O)S(=O)(=O)O
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.	CCCCCCCCCCCC[C@H]([C@H](CO)[NH3+])O
102318041	The molecule is an alpha-D-glucoside that is (27R)-1,27-dihydroxyoctacosan-3-one on which the hydroxyl hydrogen at position 1 has been replaced by an alpha-D-mannosyl residue. It has a role as a marine metabolite. It is an alpha-D-mannoside, a ketone and a monosaccharide derivative.	C[C@H](CCCCCCCCCCCCCCCCCCCCCCCC(=O)CCO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O
45266800	The molecule is poly-L-lysine (n > 40) in which 50-70% of the epsilon-amino groups are substituted with benzylpenicilloyl groups. It is a random copolymer, a thiazolidinemonocarboxylic acid, a polypeptide and an amino acid amide. It derives from a benzylpenicillin.	CC1([C@@H](N[C@H](S1)C(C(=O)NCCCC[C@H](C(=O)O)N)NC(=O)CC2=CC=CC=C2)C(=O)O)C.C(CCN)C[C@H](C(=O)O)N
70678750	The molecule is an anthracycline antibiotic isolated from Streptomyces violaceus. It has a role as a bacterial metabolite and an antineoplastic agent. It is a member of naphthacenes, a tetracenequinone, a hydroxyquinone, an enol and an anthracycline antibiotic. It derives from a daunorubicin.	CC1=C(C(=O)C2=C(CCC3C4C(=O)O[C@@H]([C@H]4C(=O)C3(C)O)O2)C1)O
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.	CC(=CCC1=C(C=CC(=C1O)C2=CC(=O)C3=C(C=CC(=C3O2)O)C=C)OC)C
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-).	C([C@H]([C@@H]([C@H]([C@@H](C=O)O)O)O)O)OP(=O)(O)O
52924479	The molecule is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as eicosanoyl (arachidoyl) and triunsaturated fatty acid at positions 1 and 2. It has a role as a metabolite. It derives from an eicosanoic acid and a triunsaturated fatty acid.	CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
237	The molecule is an aminoquinoline that is quinoline substituted at position 4 by a [5-(diethylamino)pentan-2-yl]amino group and at position 7 by chlorine, with an added methoxy group at position 3. It is structurally related to chloroquine and may display similar biological properties. It is an aminoquinoline, a secondary amino compound, a tertiary amino compound, an aromatic ether, and an organochlorine compound. It is a derivative of chloroquine.	COc1c2ncccc2c(c1Cl)N=C(CCN(CC)CC)CC
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.	C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=C(C4=C(N=CN=C43)N)Br)O)OP(=S)(O1)O
785	The molecule is a benzenediol that is benzene dihydroxylated at positions 1 and 4. It has a role as a human xenobiotic metabolite and a mouse metabolite. It is a member of hydroquinones and a member of phenols.	C1=CC(=C(C=C1)O)O
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-).	CCN\1C2=C(C3=C(C=C2)C(=CC(=C3)S(=O)(=O)[O-])S(=O)(=O)[O-])C(/C1=C/C=C/C4=[N+](C5=C(C4(C)C)C=C(C=C5)C(=O)O)CCCCS(=O)(=O)[O-])(C)C.[K+].[K+]
6957671	The molecule is a quinoline having a chloro group at the 7-position and an aryl amino group at the 4-position. It has a role as an antimalarial, a non-steroidal anti-inflammatory drug, a drug allergen, a prodrug, an EC 2.1.1.8 (histamine N-methyltransferase) inhibitor and an anticoronaviral agent. It is a member of phenols, an aminoquinoline, a secondary amino compound, a tertiary amino compound and an organochlorine compound. It is a conjugate base of an amodiaquine(1+).	CC(C)N(CC(=O)Nc1cc(N)c(Cl)c(NC)c1)n1ccnc2cc(Cl)ccc12
439774	The molecule is a cyclohexenecarboxylic acid that is 1-cyclohexene-1-carboxylic acid carrying three hydroxy substituents at positions 3, 4, and 5. It has a role as a bacterial metabolite. It is an alpha,beta-unsaturated monocarboxylic acid, a cyclohexenecarboxylic acid, and a hydroxy monocarboxylic acid.	C1[C@H]([C@@H](C(=O)C=C1C(=O)O)O)O
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.	C[N+](=C1C=CC2=NC3=C(C=C(C=C3)NC)SC2=C1)C.[Cl-]
227613	The molecule is a monoterpenoid indole alkaloid with formula C22H26N2O2, originally isolated from the Catharanthus roseus plant. It has a role as a plant metabolite and an antitumor agent. It is a monoterpenoid indole alkaloid, a primary alcohol, a tertiary amino compound, an organic heterohexacyclic compound, and an acetamide.	CO[C@@]12C[C@@H](N(CC1=CC3=C2NC4=CC=CC=C43)C(=O)C)C
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.	C/C(=C\C=C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\CC(C)(C)OC)(O)O)\C)\C)/C=C/CC(C)(C)OC
13624	The molecule is an imidazo[1,5-a]pyrimidine in which the nitrogens at positions 1 and 2 are substituted by amines. It is a member of the imidazopyrimidine family and an aromatic heteropolycyclic compound. It derives from an aminopyrimidine and a hydride of an aminotriphenylene.	C1=NC2=CC=CC=C2N1N
2730	The molecule is an organic thiophosphate compound that is O,O-diethyl hydrogen phosphorothioate substituted by a 3,5,6-trichloropyridin-2-yl group at the oxygen atom. It has a role as an acetylcholinesterase inhibitor, an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an environmental contaminant, a xenobiotic, an acaricide, and an insecticide. It is an organic thiophosphate, a chloropyridine, and a dialkyl thiophosphate.	CCOP(=S)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl
16070014	The molecule is a lanost-8-ene substituted by hydroxy groups at positions 3 and 14 and a keto group at position 17. It is a member of lanostanes, a pentacyclic triterpenoid and an enone. It derives from a lanost-8-ene.	C[C@]12CC[C@H]3[C@H]([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)CC[C@]5([C@@]3(CC[C@@H](C5)O)C=O)O
12314983	The molecule is a tetrahydroxyflavan that is (2S)-flavan substituted by hydroxy groups at positions 3, 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.	C1[C@@H]([C@H](OC2=C1C=CC(=C2)O)C3=CC(=C(C(=C3)O)O)O)O
10434409	The molecule is an organic heterotrimeric compound containing a tricyclic core structure with a six-membered ring fused to two five-membered rings. It has a conjugated system comprising alternating double and single bonds. The molecule has multiple substituents, including an aliphatic chain and a methyl group. It features multiple functional groups, such as carbonyl groups, a secondary hydroxyl group, and a tertiary hydroxyl group. Its potential roles could include that of a metabolite, an enzyme inhibitor, or a bioactive compound from natural sources.	CC1=C(C(=O)C2=CC=CC=C2C1=O)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/C3C(O3)C
16854	The molecule is a member of the class of phenylureas that is urea in which one of the hydrogens of each amino group is replaced by a 3,4-dichlorophenyl group. It is a pesticide, an environmental contaminant, and a xenobiotic. It is a dichlorobenzene and a member of phenylureas.	CNC(=O)NC1=CC(=C(C=C1)Cl)Cl
71581248	The molecule is a polyunsaturated fatty acyl-CoA(4-) derived from the formal condensation of the thiol group of coenzyme A with the carboxy group of (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoic acid, through deprotonation of the phosphate and diphosphate functions. It is a conjugate base of a (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-CoA, and has a role as a DHA-derived metabolite.	CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O
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).	CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@H](CO)O)O
130418	The molecule is the 1-O-phospho derivative of D-ribitol. It has a role as an Escherichia coli metabolite. It is an alditol 1-phosphate and a hexitol phosphate. It derives from a D-ribitol. It is a conjugate acid of a D-ribitol 1-phosphate(2-).	C([C@H]([C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)O)O
9543115	The molecule is a gamma-amino acid anion that results from the loss of a proton from the carboxy group of 4-(methylamino)butanoic acid. It is a conjugate base of a 4-(methylamino)butanoic acid. It is a tautomer of a 4-(methylamino)butanoate.	C[NH2+]CCCC(=O)[O-]
9548817	The molecule is a ferric heme, consisting of a heme B with a central Fe(III) ion. It has a role as a cofactor and a human metabolite. It is a metalloporphyrin and a conjugate acid of a ferric heme(1-).	CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C=C)C)C=C)C)C(=C3CCC(=O)O)C)CCC(=O)O.[Fe+3]
118797910	The molecule is a desulfoglucosinolic acid resulting from the formal condensation of the thiol group of N-hydroxy-3-(methylsulfonyl)prop-2-enethioamide with beta-D-glucopyranose. It has a role as an Arabidopsis thaliana metabolite and a plant metabolite.	C=CC/C(=N/OS(=O)(=O)O)/SC1[C@H]([C@H]([C@@H]([C@H](O1)CS(=O)C)O)O)O
70679211	The molecule is an organic compound containing a 5-membered pyrrolidine ring with an ester and hydroxy functional groups. The structure includes an ether bridge and a secondary amine moiety. It can be classified as belonging to the class of substituted pyrrolidines and has potential applications in organic synthesis and medicinal chemistry.	COC(=O)C1(CCNC1)O
12803277	The molecule is the (S)-enantiomer of the racemic drug proglumide. It is a N(2)-benzoyl-N,N-dipropyl-alpha-glutamine and a L-glutamic acid derivative. It is an enantiomer of a (R)-proglumide.	CCCN(CCC)C(=O)[C@H](CCC(=O)O)NC(=O)C1=CC=CC=C1
10816628	The molecule is an oxo monocarboxylic acid anion obtained by the deprotonation of the carboxylic group of globostellatic acid B. It is a conjugate base of a globostellatic acid B.	C/C(=C\C=C\C(=C\1/C(=O)C[C@@H]2[C@@]1(CC[C@@H]3[C@@]2(CC[C@H]([C@]3(C)C(=O)O)OC(=O)C)C)C)\C)/C=C/C(C(C)(C)O)OC
11584214	The molecule is an organic heterotetracyclic compound resulting from cyclocondensation of the 4- and 5-hydroxy groups of (2S,4S)-2-(4-methoxyphenyl)-6,8-dimethylchromane-4,5,7-triol across the 1- and 2-positions of 1,2-didehydro-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.	CC1=C(C(=C2C3=C1O[C@@H](C[C@@H]3O[C@@H]4[C@H]([C@@H]([C@H](O[C@H]4O2)CO)O)O)C5=CC=C(C=C5)OC)C)OC(=O)C
3799953	The molecule is a positively charged ammonium ion with an ethane skeleton, substituted by a thiol group at C-1 and a protonated amino group at C-2. It functions as a human and mouse metabolite, a radiation protective agent, and has roles in various biological processes. It is a conjugate acid of cysteamine, an amine, and a thiol that derives from an ethylamine.	C(CS[NH3+])N
108109	The molecule is a cholestanoid that is lathosterol in which the double bond at position 7,8 has been oxidised to the corresponding epoxide (the 7alpha,8alpha stereoisomer). It has a role as a human metabolite. It is a cholestanoid, a 3beta-hydroxy steroid and an epoxy steroid. It derives from a 5alpha-cholest-7-en-3beta-ol.	C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](O3)C)O
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.	C[C@H](CC[C@@H](C(C)C(=O)[O-])O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
440113	The molecule is an aldehyde that consists of acetaldehyde bearing a methyl substituent; the parent member of the phenylacetaldehyde class of compounds. 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.	COC1=C(C=CC(=C1)CC=O)O
54405360	The molecule is a disaccharide consisting of beta-D-galactopyranose and D-glucitol joined by a 1->4 glycosidic bond. It is used as a laxative, as an excipient, and as replacement bulk sweetener in some low-calorie foods. It has a role as a laxative, an excipient and a cathartic.	C([C@H](CO)[C@@H]([C@H](CO)O)[C@@H](CO)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O
11204813	The molecule is a steroid saponin consisting of a triterpene aglycone fused to a sugar moiety. It is a pentacyclic triterpenoid with a 3beta-hydroxy steroid nucleus, a 3-deoxyglucoside sugar moiety, and a 23-hemiketal group. It has a role as an anti-inflammatory agent, antineoplastic agent, and a plant metabolite. It derives from a lanostane and a hexose monosaccharide.	CC(C1CCC2(C(C1)CCC3C2CCC4C3(C(CC5C(C4O5)C(C)(C)CO)O)C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)N
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.	C[C@]12CCCC[C@@H]1CCCC[C@@H]2O
5352715	The molecule is a retinyl ester obtained by formal condensation of the carboxy group of dodecanoic acid with the hydroxy group of all-trans-retinol. It is a dodecanoate ester and a retinyl ester. It derives from an all-trans-retinol.	CCCCCCCCCCCC(=O)OC/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(CCCC1(C)C)C
53262846	The molecule is a triterpenoid of the class of onoceranoid-type terpenoids isolated from the twigs of Lansium domesticum. It has a role as an antibacterial agent and a plant metabolite. It is a diol, a triterpenoid and a methyl ester.	CC1=CC[C@H]([C@]([C@H]1CC[C@H]2C(=C)CC[C@@H]3[C@@]2(CC[C@@H](C3(C)C)O)C)(C)CCC(=O)O)C(C)(C)O
122198262	The molecule is a class I yanuthone that is 7-deacetoxyyanuthone A in which the methoxy group has been oxidized to the corresponding hydroxyl group. It has a role as an Aspergillus metabolite. It is a class I yanuthone, a primary alcohol, a secondary alcohol, and an enol ether. It derives from a 7-deacetoxyyanuthone A.	CC(=CCC/C(=C/CC/C(=C.C[C@]12[C@H](O1)[C@@H](C(=CC2=O)C)O)/C)/C)C
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-).	CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
16122585	The molecule is a member of the class of azaphilones that is 1-decalone-4-carboxylic acid in which the carbonyl group at position 6 is replaced by a hydroxyaminomethyl group, and in which the hydroxy group of the hydroxyaminomethyl group has been converted to the corresponding N-acetyl imide. It has a role as an apoptotic agent, a metabolite, and a toxin. It is a member of azaphilones.	CCCCCCCCCCCC(=O)N[C@@H]1C[C@H](NC1=O)C
9983303	The molecule is a member of the class of benzamides that is N-(4-{[3-(pyrrolidin-1-yl)propyl]oxy}phenyl)-1-(2-methoxyphenyl)piperazine-3-carboxamide in which the 2-methoxyphenyl group is mono-heteroarylated at position 2 by a 2-pyridinyl group. It is a benzamide, a piperazine and an aniline.	C1=CC=C(C(=C1)CC(=O)NC2=CC=CC(=C2)NCC3COCCN3)C4=NC5=C(C=CC(=C5)CN6CCCC6)O4
91825651	The molecule is an organophosphonate featuring a chiral carbon center and a thiophosphonate group. It is derived from the deprotonation of [(1R,2S)-2-hydroxy-1-thiopropyl]phosphonic acid. It has a role as a metal chelator and can be used as a ligand in coordination chemistry.	C[C@@H]([C@@H](S)P(=O)(O)O)O
50909836	The molecule is a singly charged acyl-CoA that results from the condensation of the thiol group of coenzyme A with the carboxy group of gamma-butyrobetaine. It is an acyl-CoA and a zwitterion, with a role as a bacterial metabolite. It is a conjugate acid of a gamma-butyrobetainyl-CoA(3-).	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CCC[N+](C)(C)C)O
71464679	The molecule is a tetrapeptide formed from L-phenylalanine, L-alanine, L-cysteine, and glycine residues joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-phenylalanine, a L-alanine, a L-cysteine, and a glycine.	C(CS)C(=O)N[C@H](CC(=O)N[C@H](Cc1ccccc1)C(=O)NCC(=O)O)Cc2ccccc2
2916	The molecule is an organic thiophosphate comprising of cysteamine carrying an S-phospho substituent. It has a role as a prodrug and an antioxidant. It is a primary amino compound and an organic thiophosphate. It derives from a cysteamine.	C(CS)N=P(O)(O)O
86289416	The molecule is a cholesterol ester obtained by the formal condensation of cholesterol with hexanoic acid. It has a role as a human metabolite and a mouse metabolite. It derives from a hexanoic acid.	C[C@H](CC[C@@H](C(C)C)OC(=O)CCCCC)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C
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 acetate ester, a butenolide, a cyclic ether, an organic heterohexacyclic compound and a steroid lactone.	CC(=O)O[C@H]1C[C@@]2([C@@H]3CCC4=C[C@@H]5[C@@H](C[C@@]4([C@H]3CC[C@@]2([C@H]1C6=CC(=O)OC6)C)C)O[C@]7([C@@H](CCO[C@H]7O5)OC)O)O
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 glucosamine oligosaccharide.	C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)NC(=O)C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)O)NC(=O)C)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O)O
2724275	The molecule is an N-silyl compound and an organosilicon derivative that is derived from N-methyltrifluoroacetamide and contains a silylated quaternary carbon atom. It has a role as a chromatographic reagent and is used in gas chromatography/mass spectrometry applications. It is a monocarboxylic acid amide, a trifluoroacetamide, and an N-silyl compound.	C(C(C)(C)C)[Si](C)N(C)C(=O)C(F)(F)F
15061532	The molecule is a lysophosphatidylcholine 16:0 in which the acyl group is specified as hexadecanoyl (palmitoyl) and is located at position 2. It has a role as a plant metabolite. It is a 2-acyl-sn-glycero-3-phosphocholine and a lysophosphatidylcholine. It derives from a hexadecanoic acid.	CCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C
239	The molecule is an alpha-amino acid that is alanine in which one of the hydrogens attached to the alpha carbon is replaced by a methyl group. It is a key component of proteins and has a role as a metabolite. It is an alpha-amino acid and a secondary amino compound. It is a conjugate acid of a proteinogenic alpha-amino acid and an L-alpha-amino acid.	C(CC(=O)O)N
4488496	The molecule is a lactone of a cyclohex-1-ene carboxylic acid having an isopropenyl group at C-2 of the cyclohexene ring. It is a cyclic ester, a monocyclic cyclohexene, and an isoprenoid. It is a conjugate acid of a cyclohexene-1-yl carboxylate.	CC1(CC=C)CCCC(C1=O)C
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.	C/C=C\C(=O)[O-]
11391975	The molecule is a sulfuric ester of (3E,6E)-decadien-1-ol. 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 (3E,6E)-decadien-1-yl sulfate.	CCCCC/C=C\C/C=C\CCOS(=O)(=O)O
134930	The molecule is a hydrated inorganic sodium salt composed of sodium and selenite ions in a 2:1 ratio along with five water molecules. It has a role as a nutraceutical. It is a selenite salt, an inorganic sodium salt, and a hydrate.	O.O.O.O.O.[O-][Se](=O)[O-].[Na+].[Na+]
46173162	The molecule is a hydroxy fatty acid anion that is the conjugate base of (9Z)-12-hydroxyoctadec-9-enoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a 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.	CCCCCCC/C=C\CCCCCCCC(O)C(=O)[O-]
6857599	The molecule is a platinum coordination complex that consists of a central platinum atom bound to a chelating diamine ligand and a bis(carboxyl-oxo)methanediide ligand. It has a role as an antineoplastic agent and can be used for the treatment of various cancer types.	N.N.Cl[Pt]Cl
14211805	The molecule is an alkyl-gibberellin that is gibberellin A1 carrying an extra methyl substituent at position 2alpha (3alpha using gibbane skeletal numbering).	C[C@H]1C[C@@]23[C@@H]4CC[C@@]5(C[C@]4(CC5=C)[C@H]([C@@H]2[C@@]([C@H]1O)(C(=O)O3)C)C(=O)O)O
91862576	The molecule is a trisaccharide comprising three successive beta-D-glucopyranose residues joined by (1->4)-linkages, also known as cellotriose. It is a linear oligomer of glucose units found in cellulose and derived from the enzymatic cleavage of cellulose.	C([C@@H]1[C@H]([C@H]([C@@H](C(O1)O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3[C@H]([C@@H]([C@H](OC3O)CO)O)O)O)CO)O)O)O)O)O
25201398	The molecule is an acetamide with an additional hydroxy group linked to the nitrogen atom. It is a member of the class of acetamides and a secondary alcohol. It has a role as a metabolite and derives from a secondary amine.	C(CN(O)C(=O)C)CN
53469059	The molecule is a bioactive heterocyclic compound with a role as an anaplastic lymphoma kinase inhibitor. It consists of a 2-phenylpyrazole core that is connected to a substituted pyrimidine ring. It exhibits potential antineoplastic activities.	CC1=NC=NC(=C1C2=C(N=C3C=CC(=CN32)F)NC(=O)C(=O)C4=CC=C(C=C4)C)C
70680316	The molecule is an amino trisaccharide consisting of N-acetyl-alpha-D-glucosamine, beta-D-galactose and N-acetyl-D-galactosamine residues linked sequentially (1->4) and (1->3). It has a role as an epitope. It is a glucosamine oligosaccharide, a galactosamine oligosaccharide and an amino trisaccharide.	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O)O)O
135421845	The molecule is an organic chloride salt having 3-amino-7-(methylamino)phenothiazin-5-ium as the counterion. The chloride salt is the histological dye 'azure C'. It has a role as a fluorochrome and a histological dye. It contains a 3-amino-7-(methylamino)phenothiazin-5-ium.	CN=C1C=CC2=NC3=C(C=C(C=C3)N)SC2=C1.[Cl-]
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.	[C@@H]1([C@@H]([C@H]([C@@H]([C@H]([C@@H]1O)O)OP(=O)([O-])[O-])[NH+]=C(N)N)O)[NH+]=C(N)N
91825738	The molecule is a 3-hydroxyoctanoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of 3-hydroxyoctanoyl-CoA. It is a 3-hydroxy fatty acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a 3-hydroxyoctanoyl-CoA.	CCCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)O
25244685	The molecule is a dicarboxylic acid anion obtained by deprotonation of both carboxy groups of gibberellin A15 (diacid form). It is a dicarboxylic acid dianion and a gibberellin carboxylic acid anion. It is a conjugate base of a gibberellin A15 (diacid form).	C[C@]1(CCC[C@@]2([C@@H]1[C@@H]([C@]34[C@H]2CC[C@](C3)(C(=C)C4)O)C(=O)[O-])C(=O)[O-])C(=O)[O-]
16059194	The molecule is uDP-glycopeptide having N-acetylmuramoyl as the glyco portion and L-alanyl-D-glutamyl-L-lysyl-D-alanyl-D-alanine as the peptide portion (attached via an amide bond between the amino terminus and the muramoyl carboxy group). It is a conjugate acid of an UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alanine(3-).	C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@H](C(=O)[O-])[NH3+])C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)[O-])C(=O)[O-])NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C
676034	The molecule is a dihydroxyflavone in which the two hydroxy substituents are located at positions 4' and 7. It has a role as a metabolite and a plant metabolite. It is a member of monomethoxyflavones and a dihydroxyflavone. It derives from a flavone.	COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=CC=C3)O)O
73416455	The molecule is a methyl-branched fatty acid that is hexadecanoic (palmitic) acid bearing a methyl substituent at position 2 in the S configuration. It is a branched-chain saturated fatty acid, a long-chain fatty acid, and a methyl-branched fatty acid. It derives from a hexadecanoic acid. It is a conjugate acid of a (2S)-2-methylhexadecanoate.	CC(CCCCCCCCCCCCCCCC(=O)O)
5362376	The molecule is a 5-(2-{[2-(2-ethoxyphenoxy)ethyl]amino}propyl)-2-methoxybenzenesulfonamide hydrochloride salt with (R)-configuration. A specific alpha1 adrenoceptor antagonist used in the treatment of prostatic hyperplasia, chronic prostatitis, urinary retention, and help with the passage of kidney stones. It has a role as an alpha-adrenergic antagonist and an antineoplastic agent. It is a conjugate base of a tamsulosin(1+). It is an enantiomer of an ent-tamsulosin hydrochloride.	CCOC1=CC=CC=C1OCCN[C@H](C)CC2=CC(=C(C=C2)OC)S(=O)(=O)N.Cl
445963	The molecule is a butan-4-olide containing an amine group at the 2-position. It has a role as an Escherichia coli metabolite and may be involved in biological processes. It is a primary amine compound and a butan-4-olide. It is a conjugate base of a homoserinium lactone.	C1COC(=O)[C@@H]1N
5281692	The molecule is a hexahydroxyflavone that is flavone substituted by hydroxy groups at positions 3, 3',4', 5, 5' and 7. It has a role as a cardioprotective agent, a protein kinase inhibitor, an antineoplastic agent and a micromineral. It is a hexahydroxyflavone, a 7-hydroxyflavonol, a member of flavonols, and a conjugate acid of a myricetin(1-). It derives from a myricetin.	C1=C(C=C(C(=C1O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O
70789051	The molecule is an inositol C20 phosphodihydroceramide(1-) in which the N-acyl group is specified as tetracosanoyl; major species at pH 7.3. It is an inositol C20 phosphodihydroceramide(1-) and an Ins-1-P-Cer-A 44:0(1-).	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)[C@@H](CCCCCCCCCCCCCCCCC)O
91828291	The molecule is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of (24R,25R)-3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oyl-CoA; major species at pH 7.3. It is a conjugate base of a (24R,25R)-3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestanoyl-CoA.	C[C@H](CC[C@H]([C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)O)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5[C@@H](C[C@H]7[C@@]6(CC[C@H](C7)O)C)O)C
160556	The molecule is an N-acyl-L-alpha-amino acid that is naturally occurring, derived from L-glutamic acid and L-serine. It has a role as a human metabolite. It is an N-(beta-hydroxyalkyl)-L-glutamic acid and a N-acyl-L-glutamic acid. It derives from a L-serine and a L-glutamic acid.	C(CCN)C[C@@H](C(=O)O)NCCC(CC(=O)O)C(=O)O
45266658	The molecule is a N-glycosyl compound, a ribose monophosphate, and a carboxamidine. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate base of a 2-formamido-N(1)-(5-O-phosphonato-D-ribosyl)acetamidine.	C([C@H]1[C@H]([C@H](C(O1)/N=C(/CNC=O)\N)O)O)OP(=O)([O-])[O-]
91854390	The molecule is a galactotriose consisting of two alpha-D-galactopyranose residues and a beta-D-galactopyraonse residue joined in sequence by (1->6) glycosidic bonds. It derives from an alpha-D-Galp-(1->6)-beta-D-Galp.	C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)O
16139605	The molecule is a linear 21-amino acid polypeptide consisting of Thr, Tyr, Ala, His, Leu, Ile, Gln, Arg, Tyr, Thr, Leu, Ser, Lys, Tyr, Leu, Gln, Asn, Val, Asn, Val, and Arg residues joined in sequence. It is isolated from the venom of the Gila monster (Heloderma suspectum). It has a role as a glucagon-like peptide-1 receptor agonist, an incretin mimetic, a hypoglycemic agent, and an angiogenesis modulating agent.	CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)N)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC4=CNC5=CC=CC=C54)C(=O)N[C@@H](CCSC)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)NC(=O)[C@H](CC6=CC=CC=C6)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)N")
22873440	The molecule is an organic triphosphate formed by condensation between the gamma-phospho group of uridine 5'-triphosphate and isoprenol. It derives from an isoprenol and an UTP.	CC(=C)COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=O)NC2=O)O)O
44542228	The molecule is a juvenile hormone that is juvenile hormone I in which the carbonyl group has been reduced to a secondary alcohol. It has a role as an insect growth regulatory hormone. It is a juvenile hormone, an enoate ester, and a 1-monoglyceride.	C/C(=C\C(=O)OC)/CC[C@H]1C(O1)(C)C[C@@H]2[C@](O2)(C)CC
9853053	The molecule is an ammonium ion resulting from the protonation of the nitrogen of the tertiary amino group of lomitapide. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a lomitapide.	C1(=C(C2=CC=CC=C2C(=C1)C(=O)NCC(F)(F)F)C3=CC=CC4=C3C=CC=C4)C(=O)NCCCCN5CCC(CC5)N
89216	The molecule is the N-acetyl derivative of tyrosine. It has a role as a neurotransmitter, an antioxidant, and a tyrosine kinase activator. It is a N-acetyl-amino acid and a tyrosine derivative.	CC(=O)NC(C(C1=CC=C(C=C1)O)C(=O)O)
91760	The molecule is an aromatic ketone that is 2-benzoylcyclohexane-1,3-dione substituted at the phenyl group by a chlorine atom at position 2 and a methylsulfonyl group at position 3. It has a role as a xenobiotic and an environmental contaminant. It is a sulfone, a chlorobenzene, a cyclic ketone, an aromatic ketone, and a beta-triketone.	CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2C(=O)CCCC2=O)Cl
135567475	The molecule is a glycophytoceramide having a 4-O-(4-methylbenzyl)-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. It derives from an alpha-D-galactose.	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCC2=CC=C(C=C2)C)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O
86289949	The molecule is a polyazaalkane cation containing a protonated nitrogen at positions 1, 4, 8, and 12, and is derived from spermine. It has a role as a bacterial metabolite and a fundamental metabolite. It is an ammonium ion derivative, a primary amino compound, and a tertiary amino compound. It is a conjugate acid of a polyazaalkane(4+).	C(CC[NH+](CCC[NH+](CCCC[NH3+])CCCC[NH3+])CCCC[NH3+])C[NH3+]
21158466	The molecule is an icosanoid anion that is the conjugate base of a 5-hydroperoxyeicosatetraenoic acid derivatives, obtained by deprotonation of the carboxy group. It has E, Z, Z, and Z geometry for the double bonds at positions 6-7, 8-9, 11-12, and 14-15, respectively. The pro-S hydrogen is substituted by a hydroperoxy group at position 5. It is a major species at pH 7.3. It is a conjugate base of a 5-hydroperoxy-5(S)-HPETE.	CCCCC[C@@H](/C=C/C=C\C/C=C\C=C\C(CCCC(=O)[O-])OO
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.	CC1(O[C@@]2(O[C@@H]3[C@H]([C@H](O[C@H]4[C@@]23C[C@@H]1O)[C@](C(=O)C4)(C)CCC5=CC(=C(C=C5)OC)O3)O)C)C
72193672	The molecule is a C-glycosyl compound that is isoorientin in which the hydroxyl hydrogen at position 7 is replaced by a 6-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.	COC1=CC(=C(C(=C1)O)/C=C/C(=O)OCC2[C@H]([C@@H]([C@H](C(O2)OC3=C(C(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)/O)O
50909875	The molecule is a disaccharide consisting of alpha-D-galactose and alpha-D-gluconic acid residues linked by a (1->3) glycosidic bond. It has a role as a glycoside and a glycosyl-gluconic acid. It derives from an alpha-D-galactose and an alpha-D-gluconic acid.	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC([C@@H](CO)O)[C@H](CO)O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O
440033	The molecule is an alpha-amino acid that is acetoacetic acid which is substituted by an amino group at position 2. It is a 3-oxo monocarboxylic acid and a non-proteinogenic alpha-amino acid. It derives from a butyric acid.	CC(=O)[C@@H](C(=O)O)N
58891638	The molecule is a monocarboxylic acid amide obtained by combining aniline and 2-chloroacetic acid. It is an environmental contaminant and has been found throughout the environment. It has a role as an algal metabolite, a nematicide, a mutagen, an antimicrobial agent, and an environmental contaminant. It is an organochlorine compound, an aniline, a secondary amine, and a carboxylic ester. It contains a chloroacetanilide.	CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@@H]3[C@H]([C@H]2/C=C/C4=[NH+]C=C(C=C4)C5=CC(=CC=C5)F)[C@H](OC3=O)C
5287939	The molecule is a cholesterol ester obtained by the formal condensation of cholesterol with all-cis-octadecadienoic acid. It has a role as a mouse metabolite. It derives from an all-cis-octadeca-9,12-dienoic acid.	CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C
1292	The molecule is a hydroxy monocarboxylic acid and a mandelic acid. It has a role as a human xenobiotic metabolite. It is a conjugate acid of a mandelate. It is a racemate of a (S)-mandelic acid and a (R)-mandelic acid.	C1=CC=C(C=C1)CC(=O)O
70678883	The molecule is a branched amino trisaccharide consisting of N-acetyl-beta-D-glucosamine having alpha-L-fucosyl and N-acetyl-beta-D-glucosaminyl residues attached at positions 3 and 4 respectively. It has a role as a carbohydrate allergen.	C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](O[C@H]([C@@H]2O)CO)O[C@H]3[C@@H]([C@H](OC([C@@H]3NC(=O)C)O)CO)NC(=O)C)O)O)O)O
92136174	The molecule is a branched amino heptadecasaccharide composed of alpha-D-Manp, beta-D-Manp, and beta-D-GlcpNAc residues in a linear chain linked sequentially (1->6), (1->4) and (1->4), with two side chains consisting of alpha-D-mannose residues attached at positions 3 and 6 of the main alpha-D-mannose residue. It has a role as an epitope and exhibits glycoprotein antigenicity. It is a glucosamine oligosaccharide and an amino heptadecasaccharide.	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O
56927824	The molecule is a pyridinium compound that consists of pyridine with a 2-methyl substituent and a phenylethynyl group at position 6. It is the conjugate acid of a 2-methyl-6-(phenylethynyl)pyridine. It has a role as a non-competitive antagonist at the mGlu5 receptor subtype and a positive allosteric modulator at mGlu4 receptors. It displays activity in reversing mechanical hyperalgesia in the inflamed rat hind paw and has potential applications as an anxiolytic drug. It is a member of the pyridinium compounds and an acetylenic compound.	CC1=NC(=CC=C1)C#CC2=CC=CC=C2.[H+]
91855664	The molecule is a glycosylgalactose consisting of beta-D-galactopyranose and alpha-L-arabinofuranose residues joined in sequence by a (1->3) glycosidic bond. It derives from a beta-D-galactose and an alpha-L-arabinofuranose.	C([C@H]1[C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@H]3[C@H]([C@H](OC([C@@H]3O)O)CO)O)CO)O)O)O)O
240	The molecule is an aromatic aldehyde consisting of a benzene ring bearing a single formyl substituent. It is a member of benzaldehydes and has a role as a plant metabolite, a human xenobiotic metabolite and an antimicrobial agent. It is an aromatic aldehyde and a member of benzaldehydes.	C1=CC=C(C=C1)C=O
10931377	The molecule is a bicyclic carbohydrate that consists of a cyclopropane ring fused to a tetrahydrofuran ring. The tetrahydrofuran ring carries a hydroxy substituent at position 3. It is an enantiomer with (R)-configuration on the cyclopropane carbon.	CC1COC1CC
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.	C1=NC2=C(N=C(N=C2N=C1)O)O
86289750	The molecule is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from 8-hydroxyoctanoic 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 ascr#10 and an 8-hydroxyoctanoic acid.	C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCC(=O)O)O)OC(=O)C2=CNC3=CC=CC=C32
118797913	The molecule is an organic phosphoramidate that is an adenosine 5'-phosphoramidate derivative, with a peptide bond formed between the phosphoramidate nitrogen and the glycine amino group. It has a role as a Mycoplasma genitalium metabolite and an Escherichia coli metabolite. It derives from an adenosine 5'-monophosphate and a glycine.	C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)N)N.C[C@@H](C(=O)N)N
3016406	The molecule is a morpholine in which the nitrogen is attached to a 2-(aminomethyl)ethyl moiety. Attached to the morpholine ring is a spirocyclic ring system consisting of a six-membered piperidinone ring bearing an amino group at position 2. It has a role as a GABA-A receptor modulator and an anxiolytic drug. It is a member of morpholines, a piperidinone, and a primary amine. It is a conjugate acid of a zolpidem.	C1COCCN1CC2CN(C2=O)N
72715779	The molecule is a branched hexasaccharide consisting of a beta-D-glucose residue, two beta-D-mannose residues, an alpha-L-rhamnose residue and a beta-D-glucose residue (at the reducing end), all joined by sequential (1->3) linkages, to the mannose residue nearest to the non-reducing end is also connected an alpha-D-mannose residue via a (1->2) linkage.	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@H]([C@H]([C@@H](O2)CO)O[C@H]3[C@@H]([C@H](O[C@H]([C@@H]3O)O)CO)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@@H](O4)O[C@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@H]([C@@H](O8)O[C@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O[C@H]10[C@@H]([C@H]([C@@H]([C@H](O10)CO)O)O)O)O)O[C@@H]11[C@H]([C@H]([C@@H]([C@H](O11)CO)O)O)O)O)O)O)O)O
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.	C1(=C(C(=C(C(=C1O)O)O)O)O)O
91997555	The molecule is an organic chloride salt that is the monochloride salt of Methyl violet 2B free base. It has a role as a fluorochrome, a histological dye, an antineoplastic agent, an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor and an antibacterial agent. It is a conjugate base of a Methyl violet 2B(1+).	CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=C(C=C3)N(C)C.Cl
480859	The molecule is a member of the class of hydroxyisoflavans that is (R)-isoflavan substituted by hydroxy groups at positions 4' and 7, a methoxy group at position 5, 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.	CC(=CCC1=C(C=C2C(=C1OC)C[C@@H](CO2)C3=C(C=C(C=C3)O)O)OC)C
65858	The molecule is an arenesulfonate oxoanion obtained by deprotonation of the sulfo group of egualen. It is a conjugate base of an egualen.	CCC1=CC(=C2C1=CC=CC(=C2)C(C)C)S(=O)(=O)O
16441	The molecule is an alpha,beta-unsaturated aldehyde and a cyclohexene with a methyl group at position 1, and an isopropenyl group at position 4, as well as a formyl group at position 6. It has a role as a human metabolite, and a plant metabolite. It is a member of enals and a cycloalkene. It derives from a hydride of p-menthane.	CC=C1CCC(=O)C=C1
34230	The molecule is a spiroketal and a polyether antibiotic. It features a bicyclic core with functional groups including an ester and ether linkages. The molecule is derived from Streptomyces species and has a role as an ionophore and antimicrobial agent. It is a monocarboxylic acid, a cyclic hemiketal, and a member of oxolanes.	CC1CCC(CC(=O)O1)O[C@H]2C[C@H]([C@@H](O2)C)O[C@H]3CC[C@H]([C@H]([C@@H](O3)CC=CC[C@H]4CC[C@@H]([C@H]([C@@H](O4)C)OC)O[C@H]5C[C@H]([C@@H](O5)C)O[C@H]6[C@@H](C[C@H]([C@H](O6)C)OC)O[C@H]7C[C@H]([C@@H](O7)C)OC(C)=O)O[C@H]8C[C@H]([C@@H](O8)C)OC[C@@H]9[C@@H](C[C@@H](O9)CCO)O)C")
146672232	The molecule is a member of the class of xanthones that is agnestin A in which the double bond between positions 3 and 4 has been reduced and the carboxylic acid group at position 1 forms a single bond with the carbon atom at position 3 resulting in a cyclic ester. It has been isolated from the fungus Paecilomyces variotti. It has a role as a fungal metabolite. It is a member of phenols, a member of xanthones, a secondary alcohol, a gamma-lactone, and an organic heterotetracyclic compound.	C[C@H]1CC2=C([C@H](C=C2)O)OC3=C(C(=CC=C3C1=O)O)C(=O)O
129626820	The molecule is a N-acylglycinate that is the conjugate base of glycolithocholic acid; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a glycolithocholic acid.	C[C@H](CCC(=O)NCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
185588	The molecule is the (R)-enantiomer of 2-(4-chloro-2-methylphenoxy)propanoic acid, an active stereoisomer of the racemic herbicide mecoprop. It is a monocarboxylic acid that is lactic acid in which the hydroxyl hydrogen is replaced by a 4-chloro-2-methylphenyl group. It is an aromatic ether, a member of monochlorobenzenes, and a conjugate acid of a (R)-2-(4-chloro-2-methylphenoxy)propanoate.	CC1=C(C=CC(=C1)Cl)O[C@H](C)C(=O)O
440192	The molecule is a ketocarboxylic ester obtained by the formal condensation of hydroxy group of benzyl alcohol with the carboxy group of 3-oxo-2-methylbutanoic acid. It is a benzyl ester and a ketocarboxylic ester. It derives from a 3-oxo-2-methylbutanoic acid.	CC1=CC=CC=C1OCC(=O)C(C)C(=O)C
442333	The molecule is an aromatic ether resulting from oxidative dimerisation between the 4-hydroxy group of one molecule of (1R)-1-(4-hydroxybenzyl)-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol and the 3-position of the 4-hydroxybenzyl group of another. It is a member of phenols, a tertiary amino compound, an aromatic ether and a bisbenzylisoquinoline alkaloid. It derives from a dauricine.	CN1[C@H]2CC3=CC=C(C=C3/C=C/C4=C(C=C(C=C4)OC)OC)C[C@@H]2[C@H](C(=C1)OC)OC5=C(C=CC(=C5)C(=O)C6=NC=CC7=CC(=C(C=C7C)OC)O6)OC
56927916	The molecule is a hydroxy fatty acid anion that consists of caprylic acid bearing two additional methyl substituents at positions 3 and 7 as well as a hydroxy substituent at position 6, arising from the deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 6-hydroxy-3,7-dimethyloctanoic acid.	CC(C)CC(C[C@H](C(C)C)O)CC(=O)[O-]
135398513	The molecule is an oxopurine that is guanine substituted by a 2-hydroxyethoxy group at position 9. 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.	C1=NC2=C(N1COCCO)N=C(NC2=O)N
135103	The molecule is a tripeptide composed of L-alanine, glycine, and L-serine joined by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a glycine, and a L-serine.	C[C@@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)O)N
4687	The molecule is an oxopurine that is xanthine in which the hydrogen attached to the nitrogen at position 7 is replaced by a methyl group. It is an intermediate metabolite in the synthesis of caffeine. It has a role as a plant metabolite, a human xenobiotic metabolite and a mouse metabolite. It is an oxopurine and a purine alkaloid. It derives from a 7H-xanthine.	CN1C(=NC2=C1N=C(N=C2O)C)C
3083930	The molecule is a tetracyclic triterpenoid that is the (20S)-isomer of 24-methylenecycloartanol with a 3beta-hydroxy group at the 1 position. It has a role as a plant metabolite. It is a tetracyclic triterpenoid, a secondary alcohol, and a member of cycloartanes.	C[C@]12CC[C@@H](C([C@@H]1CCC(=C)[C@@H]2CC[C@H]3C(=C)CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)(C)C)O
5281674	The molecule is a dihydroxyflavone that is flavone substituted by hydroxy groups at positions 7 and 8. A dihydroxyflavone that is flavone substituted by hydroxy groups at positions 7 and 8. A naturally occurring flavonoid produced by several plants, including the weed Tridax procumbens (coalbuttons or tridax daisy) and the tree Godmania aesculifolia, In animal models, it has shown efficacy against several diseases of the nervous system, including Alzheimer's, Parkinson's, and Huntington's. It has a role as a plant metabolite, a tropomyosin-related kinase B receptor agonist, an antidepressant, an antioxidant and an antineoplastic agent.	C1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O
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-).	C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=C(C=C34)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)O
16091524	The molecule is a beta-D-glucoside with 2-(3,4-dihydroxyphenyl)ethoxy residue at the anomeric position and a [(4-hydroxyphenyl)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.	C1=CC(=C(C=C1CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)CC3=CC(=C(C=C3)O)O)O)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
71728437	The molecule is a 1,2-diacyl-sn-glycerol with stearoyl and oleoyl as the 1- and 2-acyl groups respectively. It has a role as a mouse metabolite. It derives from an oleic acid and an octadecanoic acid.	CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCC/C=C\CCCCCCCC
45266859	The molecule is a branched twelve-membered oligosaccharide phosphate consisting of two galactose residues, three 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 the core oligosaccharide structure of enterobacterial lipopolysaccharide obtained from Salmonella enterica sv. Minnesota.	C1[C@H]([C@H]([C@H](O[C@]1(C(=O)O)O[C@@H]2C[C@@](O[C@@H]([C@@H]2O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)[C@H](CO)O)OP(=O)(O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)[C@H](CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)[C@H](CO)O)O)O)O)O)O)OP(=O)(O)O)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)O[C@@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)O)O)[C@@H](CO)O)(C(=O)O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)N)O)O)N)O)OP(=O)(O)O)[C@H](CO)O)O)O
92136184	The molecule is a mycolate ester formed by esterification of 2R,3R-3-hydroxy-2-docosanyl cyclotridecanyl nonacosanoic acid with the 6-OH of D-glucose. It is a monosaccharide derivative and a mycolate ester. It derives from a D-glucopyranose.	CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCCCC(C(C)CCCCCCCCCCCCCCCCCC)OC)O)C(=O)OCC(CO)O
8691	The molecule is a mono chloride salt of an azo compound, specifically of phenazopyridine. It is an antimicrobial and analgesic compound that is used topically to alleviate urethral irritation and pain. The molecule consists of a phenyl group and a pyridine ring joined by a nitrogen double bond. It has roles as a local anesthetic, a non-narcotic analgesic, and an antimicrobial agent. It is a monochloride salt, a diaminopyridine, and an azo compound.	C1=CC=C(C=C1)N=NC2=C(N=C(C=C2)N)N.Cl
5460822	The molecule is an optically active form of tyrosine with L-configuration. It plays a role as a fundamental metabolite and has properties of an L-alpha-amino acid. It is a conjugate base of an L-tyrosinium and a conjugate acid of an L-tyrosinate(1-). It is an enantiomer of a D-tyrosine and a tautomer of an L-tyrosine zwitterion.	C1=CC(=CC=C1C[C@@H](C(=O)[O-])N)O
445408	The molecule is a ribonucleoside composed of a molecule of uracil attached to a ribofuranose moiety via a beta-N(1)-glycosidic bond. It has a role as a human metabolite, a fundamental metabolite and a drug metabolite. It derives from a uracil.	CC1=C(NC(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
24857881	The molecule is an organic heterotetracyclic compound with formula C23H27ClO7 isolated from Chaetomium globosum. It is a diastereoisomer of chaetomugilin A (which has a significantly different optical rotation). It has a role as a Chaetomium metabolite. It is an enone, a lactol, a delta-lactone, an organochlorine compound and an organic heterotetracyclic compound.	CC[C@H](C)/C=C/C1=CC2=C(C(=O)[C@@]3([C@H](C2=CO1)[C@H]4C(=O)O[C@@H]([C@H]([C@]4(O3)O)C)C)C)Cl
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 is a 1-phosphatidyl-1D-myo-inositol 4-phosphate and a hexadecanoate ester. It is a conjugate acid of a 1,2-dipalmitoyl-sn-glycero-3-phospho-1D-myo-inositol 4-phosphate(1-).	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)OP(=O)(O)O)O)O)OC(=O)CCCCCCCCCCCCCCC
46931145	The molecule is 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 acid of a 5-hydroxybenzimidazolylcob(I)amide(1-).	C/C/1=C/2\[C@@]([C@@H](C(=N2)/C=C\3/C([C@@H](C(=N3)/C(=C\4/[C@]([C@H]([C@@H]([N-]4)[C@]5([C@]([C@@H](C1=N5)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)(C)CCC(=O)NC[C@@H](C)OP(=O)(O)[O-])O)/C)CCC(=O)N)(C)C)CCC(=O)N)[Co]
11860154	The molecule is a morphinane alkaloid from the opium poppy, in which the 5,6,8,14-tetradehydromorphinan-7-one skeleton is substituted at position 4 by a hydroxyl group, positions 3 and 6 by methoxy groups and position N17 by a methyl group. An intermediate in the biosynthesis of narcotic analgesics such as morphine and codeine. It has a role as a metabolite and an anti-HBV agent. It is a conjugate base of a salutaridinium(1+). It derives from a hydride of a morphinan.	CC1=C2C(C(=O)O1)C[C@@H]3[C@@H]([NH3+])C4=CC=CC=C4[C@H]3C2([H])C
24970705	The molecule is a cardanolide glycoside that is obtained from Digitalis purpurea. It is a cardenolide lactone, a cucurbitacin, a dicarboxylic acid monoester and a plant metabolite. It is known for its role as a cardioprotective agent and has an inhibitory effect on the sodium-potassium pump that helps in regulating heartbeats.	CC(C)(C=O)OC(=O)O[C@@H]1C[C@@H](COC(=O)C(C)(C=C)O)[C@@H]2C=C(C)CC[C@](C)(C[C@H]2[C@@]1(O)C)C
12574	The molecule is an iodo-nitrobenzene consisting of benzene with an iodo substituent at the 3-position and a nitro group at the 5-position. It is an organoiodine compound and a member of nitrobenzenes, often used as a precursor for organic synthesis, such as pharmaceuticals and chemical intermediates.	C1=CC(=CC(=C1I)[N+](=O)[O-])
545690	The molecule is a triacyl-sn-glycerol in which the acyl groups at positions 1, 2 and 3 are specified as octadecanoyl. It has a role as a human blood serum metabolite and a Caenorhabditis elegans metabolite. It is a triacylglycerol 54:0 and a triacyl-sn-glycerol.	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC
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.	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC3=CC4=C(C(=C3C(=C2C(=O)OC)C)O)C(=O)[C@@]5(C(=O)C=C([C@H]([C@@]5(C4=O)O)O)OC)O)O)O)C(=O)OC
5651756	The molecule is an N-acylglycinate that is the conjugate base of N-feruloylglycine; major species at pH 7.3. It is a conjugate base of a N-feruloylglycine.	C1=CC=C(C=C1)C(=O)NCC(=O)[O-]
480787	The molecule is a member of the class of 1-benzofurans which consists of 1-benzofuran substituted by methoxy groups at positions 4 and 6, a prenyl group at position 5 and a 2,4-dihydroxyphenyl group at position 2. It has been isolated from Glycyrrhiza uralensis. It has a role as an antibacterial agent and a plant metabolite. It is a member of 1-benzofurans, an aromatic ether and a member of resorcinols. It derives from a hydride of a 1-benzofuran.	CC(=CCC1=C(C2=C(C=C1O)OC(=O)C(=C2)OC)C3=C(C=C(C=C3)O)O)C
121232664	The molecule is a hydroxyeicosadienoic acid that consists of (8Z,14Z)-eicosa-8,14-dienoic acid carrying a hydroxy substituent at position 11. It is a hydroxy polyunsaturated fatty acid, a member of conjugated dienes, and a secondary allylic alcohol.	C=CCC(CO)C=CC(CO)C=C
6438398	The molecule is an all-trans-retinyl ester obtained by formal condensation of the carboxy group of stearic acid (octadecanoic acid) with the hydroxy group of all-trans-retinol. It is a retinyl stearate and an all-trans-retinyl ester. It derives from an all-trans-retinol.	CCCCCCCCCCCCCCCCCC(=O)OC/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(CCCC1(C)C)C
6971050	The molecule is zwitterionic form of L-threonine 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-threonine.	C[C@H]([C@H](C(=O)[O-])[NH3+])O
6443013	The molecule is a 13-HODE in which the stereocentre at position 13 has R-configuration. It is a conjugate acid of a 13(S)-HODE(1-). It is an enantiomer of a 13(R)-HODE.	CCCCC[C@H](/C=C/C=C\CCCCCCCC(=O)O)O
22642043	The molecule is an organosulfate compound that is 3-hydroxypyridine sulfate, obtained by deprotonation of the sulfo group's hydrogen. It has a role as a human xenobiotic metabolite. It is an aryl sulfate and a member of pyridines. It derives from a 3-hydroxypyridine.	C1=CC(=CN=C1)OS(=O)(=O)O
146672236	The molecule is a phenolate anion resulting from the removal of a proton from the phenolic hydroxy group of (3-chloro-2,4,6-trihydroxyphenyl)hexan-1-one that is para to the hexanoyl group. The major structure at pH 7.3. It is a conjugate base of a (3-chloro-2,4,6-trihydroxyphenyl)hexan-1-one.	CCCCCC(=O)C1=C(C(=C(C(=C1)[O-])O)Cl)O
104730	The molecule is a monoatomic cobalt as a transition element metal atom and a member of group 9. It has a role as a micronutrient.	[Co]
5357283	The molecule is a methyl ester of ferulic acid, with a methoxy group at the 3-position and a hydroxy group at the 4-position on the phenyl ring. The molecule has a role as an antioxidant, a plant metabolite, and an enzyme inhibitor. It is a derivative of trans-cinnamic acid and ferulic acid.	COC1=C(C=CC(=C1)O)C=CC(=O)OC
87206149	The molecule is a nonanoic acid in which the double bond is at position 2 and has Z configuration. It is an alpha, beta-unsaturated monocarboxylic acid, and monounsaturated fatty acid.	CCCCCCCCC/C=C(/CC(=O)O)\[O-]
5282432	The molecule is the hydrochloride salt of an enamine that is ethene which is substituted at positions 1, 1, and 2 by o-pentoxyphenyl, 1H-imidazol-1-yl, and methylthio groups, respectively (the E isomer). An inhibitor of P450-dependent C-14alpha-demethylation of lanosterol (preventing conversion to ergosterol and inhibiting cell wall synthesis in fungi), it is used in Japan as an antifungal drug for the treatment of superficial skin infections. It has a role as an antifungal drug and an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor. It is an aromatic ether, a methyl sulfide, a member of imidazoles, an enamine, a member of benzenes, a conazole antifungal drug, and an imidazole antifungal drug. It is a conjugate base of a neticonazole(1+).	CCCCCOC1=CC=CC=C1/C(=C/SC)/N2C=CN=C2.Cl
9830520	The molecule is a second-generation cephalosporin antibiotic with an oxime substituent at position 7 and a unique tetrazole-substituted pyridinium side chain at position 3 of the cephem nucleus. It has a role as an antibacterial drug, and it is a conjugate acid of a cephalosporin derivative.	CO/N=C(/C1=NSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)C[N+]4=C(C(=NH)NN4)CCO)C(=O)[O-]
6420241	The molecule is a long chain alkene that is octadecenylamine with a double bond at position 9. It has a primary terminal alkyne group at the end of the structure. It serves as a surfactant and a metabolite.	CCCCCCCC/C=C\CCCCCCCC#N
12304609	The molecule is a monocyclic sesquiterpene characterized by a cyclohexane core structure, containing three methyl groups at positions 3, 6, and 6, and a hydroxy group at position 4 (the 3R,4S diastereomer). It is found in various essential oils from plants and has a role as a plant metabolite. It is a sesquiterpenoid and a carbotricyclic compound.	C[C@@]12CC(C[C@@H]1[C@@H](C2)O)(C)C
91845897	The molecule is a tetrasaccharide comprising residues of galactose, N-acetylglucosamine, galactose and glucose in a linear sequence, all joined by beta-linkages. It is an amino tetrasaccharide and a glucosamine oligosaccharide.	CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)NC(=O)C)O[C@@H]3[C@H]([C@H](O[C@H](O[C@H]3O[C@@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5O)O)O)CO)CO)O)CO)O)CO)O)CO)O)O
72193723	The molecule is an acyl-CoA oxoanion that is the pentaanion of (S)-3- hydroxydecane dioyl-CoA, arising from deprotonation of phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is a conjugate base of a (S)-3-hydroxydecane dioyl-CoA.	CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)C[C@H](CCCCCC(=O)[O-])O)O
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.	C[C@H](C[C@@H]([C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)[C@@H]4[C@@]3(C[C@H]([C@H](C4)O)O)C)C)O)C(C)C[C@H](C)O
12835430	The molecule is an acetate ester that is cinnamyl acetate substituted by a hydroxy group at position 4' and a methoxy group at position 3' respectively. It is an acetate ester and a member of phenoxy acids. It derives from a cinnamyl alcohol.	CC(=O)OCC=CC1=CC(=C(C=C1)O)O
86289524	The molecule is a phenolate anion that is the conjugate base of xanthotoxin, obtained by deprotonation of the phenolic hydroxy substituent. It has a role as a metabolite and a human xenobiotic metabolite. It is a conjugate base of a xanthotoxin.	C1=CC(=C2C(=C1)OC3=C(C2=O)C=CC(=C3O)[O-])OC
52925127	The molecule is a 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine in which the alkyl and the acyl groups at positions 1 and 2 are specified as (1Z)-hexadecenyl and linoleoyl respectively. It has a role as a mouse metabolite. It derives from a linoleic acid.	CCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
131953084	The molecule is a steroid glucuronide anion that is the conjugate base of 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).	C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]\2[C@@]1(CCC/C2=C\C=C3\C[C@H](CCC3=C)[C@@H](C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)[O-])O)O)O)C
42603598	The molecule is the stable isotope of magnesium with relative atomic mass 24.985837, 10.0 atom percent natural abundance and nuclear spin 5/2.	[25Mg]
16203739	The molecule is a hydrate that consists of rolapitant and one molecule of water, along with a chloride ion. It is an antiemetic and a neurokinin-1 receptor antagonist, used for the prevention of delayed nausea and vomiting associated with emetogenic cancer chemotherapy. It is an ether, an azaspiro compound, a member of pyrrolidin-2-ones, a member of piperidines, and an organofluorine compound. It is a conjugate base of rolapitant(1+).	C[C@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)OC[C@]2(CC[C@]3(CCC(=O)N3)CN2)C4=CC=CC=C4.Cl.O
9543319	The molecule is a dicarboxylic acid anion that is the major structure at pH 7.3 of cis,cis-2-amino-3-(3-oxoprop-1-enyl)but-2-enedioic acid It has a role as a human metabolite. It is a dicarboxylic acid anion and an alpha-amino-acid anion. It is a conjugate acid of a cis,cis-2-amino-3-(3-oxoprop-1-enyl)but-2-enedioate.	C(=C/C(=C(/C(=O)[O-])\N)/C(=O)[O-])\C=O
1865	The molecule is a pyrimidone that is thymine in which the methyl group attached to the nitrogen has been replaced by a 3-hydroxypropyl group. It is a pyrimidone and a primary alcohol. It derives from a thymine.	CC1=C(C(=NC(=O)NC1=O)N)CCCO
11546620	The molecule is characterized by a hydroxyethyl group and an N-[(phenylamino)carbonyl]-4-pentynamide group at positions 2 and 4 on 1,3-thiazolidine-4-carboxylic acid. It also has a morpholin-4-ylethanamine substituent at the 4-position of the phenyl ring. It is a chiral compound with an L-configuration at C-2 of the thiazolidine ring and contains a thiazolidine ring, an amide group, and an alkyl aryl ether.	C#Cc1ccc(cc1)C(=O)N[C@@H]([C@@H](C)O)C(=O)NOCCN2CCOCC2
124079383	The molecule is a galactosylceramide obtained by formal condensation of the carboxy group of icosanoic acid with the amino group of beta-D-galactosyl-(1<->1')-(4E,14Z)-sphingadienine. It has a role as a marine metabolite. It derives from a sphinga-4E,14Z-dienine and an icosanoic acid.	CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCC/C=C\CCC)O
115245	The molecule is a bile acid glycine conjugate of lithocholic acid. It has a role as a detergent, a hepatoprotective agent, a calcium chelating agent and a human metabolite. It derives from a lithocholic acid. It is a conjugate acid of a glycine lithocholate.	C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C
135956784	The molecule is a tripeptide consisting of acetylated tyrosine, glycine, and glycine, with a (4-formylphenyl)diazenyl group at the 3-position on the tyrosine phenyl ring. It is a monoazo compound, a tripeptide, and an aldehyde.	CC(=O)N[C@@H](CC1=CC(=C(C=C1)O)N=NC2=CC=C(C=C2)C(=O)O)C(=O)NCC(=O)NCC(=O)O
132282128	The molecule is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#1-CoA; major species at pH 7.3. It is a conjugate base of an oscr#1-CoA.	C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)([O-])[O-])O)O)O
51041098	The molecule is a sesquiterpenoid of the germacrane-type terpenoids isolated from certain natural sources. It has a role as a plant metabolite. It is a cyclic ether, an organic heterotricyclic compound, a cyclic ketone, a secondary alcohol, and a sesquiterpenoid.	C[C@H]1CC=C[C@@]23[C@@]1([C@H]([C@@H]([C@H](O2)OC)C)C(=O)CC3)C
5288076	The molecule is an anthracycline antibiotic with potent antineoplastic and cytotoxic activities. It is produced by Streptomyces galilaeus and has a role as an antineoplastic agent and an apoptosis inducer. It is an anthracycline, an aminoglycoside antibiotic, a member of tetracenequinones, a member of p-quinones, and a tertiary alpha-hydroxy ketone. It is a conjugate base of an anthracycline(1+). It derives from a hydride of a tetracene.	C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N)O
5459811	The molecule is a squalene triterpenoid obtained by formal epoxidation across the 2,3 C=C bond of squalene and hydroxylation at C-2. It is a triterpenoid, an epoxide, and a tertiary alcohol. It derives from a hydride of a squalene.	CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC[C@H](O1)[C@H]1O
90470232	The molecule is a hydrate that is the dihydrate 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.	O.O.Cl[Mn]Cl
86289431	The molecule is a cationic sphingoid that is the D-threo isomer of a sphingosine and is obtained by protonation of the primary amino function; major species at pH 7.3. It is a conjugate acid of a D-threo-sphingosine.	CCCCCCCCCCCCC/C=C/[C@@H]([C@@H](CO)[NH3+])O
119249	The molecule is a samarium cation with a charge of +3. It is a samarium cation, a monoatomic trication and a monoatomic samarium.	[Sm+3]
22563	The molecule is a diamino-1,3,5-triazine that is N,N'-di(isopropyl)-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.	CC(C)NC1=NC(=NC(=N1)N)Cl
52922491	The molecule is a phosphatidylcholine 34:1 in which the 1-acyl group is specified as octadecanoyl and the 2-acyl group is specified as (9Z)-octadecenoyl. It is a phosphatidylcholine 34:1 and a 1-acyl-2-oleoyl-sn-glycero-3-phosphocholine. It derives from an oleic acid and a stearic acid.	CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
6994839	The molecule is an alpha-amino-acid cation obtained by deprotonation of the carboxy group and protonation of the amino groups of L-5-hydroxylysine. It has a role as a human metabolite. It is a conjugate acid of a 5-hydroxylysinate. It is an enantiomer of a D-5-hydroxylysinium(1+).	C(C[C@@H]([C@@H](C(=O)[O-])[NH3+])O)C[NH3+]
71464625	The molecule is a tetrapeptide composed of L-aspartic acid, L-leucine, L-valine and L-serine units joined in sequence. It has a role as a metabolite.	CC(C)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O)N
18596452	The molecule is a purine ribonucleoside 5'-monophosphate that consists of guanine attached to ribose at position N9 and has a phosphate group esterified to the sugar's 5'-hydroxyl group. It has a role as a metabolic intermediate and an Escherichia coli metabolite. It is a nucleobase, an organic phosphate, a guanine, and a ribonucleoside 5'-monophosphate.	CN1C=C(N=C2N1C(=O)NC2=O)[C@H]3[C@@H]([C@H]([C@@H](O3)COP(=O)(O)O)O)O
121490127	The molecule is a fatty acid methyl ester resulting from the formal condensation of the carboxy group of a hydroperoxy-octadecadienoic acid with methanol. It has E and Z double bonds at positions 10 and 12 and a hydroperoxy group in the R configuration at position 9. It derives from an octadeca-9,11-dienoic acid and a hydroperoxy-octadecadienoic acid.	CC/C=C\C[C@@H](/C=C/CCCCCCC(=O)OC)OO
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 primary alcohol. It derives from a gamma-tocopherol.	CC1=CC(=C(C2=C1O[C@](CC2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)O
135510207	The molecule is a diamino-1,3,5-triazine that is 1,3,5-triazin-2-ol substituted by an amino group at position 4 and a tert-butylamino group at position 6. It is metabolite of the herbicide terbutylazine. It has a role as a marine xenobiotic metabolite. It is a diamino-1,3,5-triazine and a heteroaryl hydroxy compound.	CC(C)NC1=NC(=O)NC(=N1)N
440349	The molecule is a dicarboxylic acid monoamide having two carboxy groups, an amido bond, and an oxo group. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a N-acyl-L-glutamic acid and an oxo dicarboxylic acid.	C(CC(=O)O)C(=O)N[C@@H](CC(=O)C(=O)O)C(=O)O
16061132	The molecule is an 18-HEPE that consists of (5Z,8Z,11Z,14Z,16E)-icosapentaenoic in which the 18-hydroxy group has R-configuration. It has a role as a mouse metabolite and an anti-inflammatory agent. It is a conjugate acid of a 18(R)-HEPE(1-). It is an enantiomer of a 18(S)-HEPE.	CC/C=C\C/C=C\C/C=C\C/C=C\C=C\C(CCCC(=O)O)O
44229184	The molecule is an organophosphate oxoanion resulting from deprotonation of the carboxy and phosphate OH groups of alpha-D-FucNAc4-(1->4)-beta-D-ManNAcA-(1->4)-alpha-D-GlcNAc-undecaprenyl diphosphate; major species at pH 7.3. It is an organophosphate oxoanion, a monocarboxylic acid anion and a carbohydrate acid derivative anion. It is a conjugate base of an alpha-D-FucNAc4-(1->4)-beta-D-ManNAcA-(1->4)-D-GlcNAc-undecaprenyl diphosphate.	CC(=CCC/C(=C/CC/C(=C/CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\COP(=O)([O-])OP(=O)([O-])O[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)C(=O)[O-])O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C
6570	The molecule is a methyl ketone that is but-1-ene substituted by an oxo group at position 3. It has a role as an odorant and a volatile organic compound. It is a methyl ketone, an enone, and an olefinic compound.	CC(=C=O)C
52928818	The molecule is a 1,2-diacyl-sn-glycero-3-phosphate in which the phosphatidyl acyl groups at positions 1 and 2 are specified as heptadecanoyl and myristoyl, respectively. It derives from a heptadecanoic acid and a tetradecanoic acid. It is a conjugate acid of a 1-heptadecanoyl-2-tetradecanoyl-sn-glycero-3-phosphate(2-).	CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCC
251590	The molecule is a 3-hydroxy steroid that is estra-1,3,5(10)-trien-3-ol substituted by hydroxy groups at positions 16 and 17 (16alpha,17beta-stereoisomer) and an allyl ether at position 4. It is a 3-hydroxy steroid, a 16alpha-hydroxy steroid, and a 17beta-hydroxy steroid. It derives from a hydride of an estrane and has potential applications in organic synthesis and medicinal chemistry.	C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O)CCC=C=C3C=CC(=C4)O
44140558	The molecule is a xanthene dye with a carboxylic acid group. It has a role as a fluorochrome. It contains a positively charged nitrogen atom and a cyclic structure connected through oxygen.	CCN(C1=CC2=C(C=C1)C(=C3C(=C(C(=[NH+](CC)CC)C=C3O2)C4=CC=CC=C4)C(=O)O)N(C)CC)C
135420630	The molecule is an oxopurine that is guanine with an oxo group at position 8 and a methyl substituent at position 7. It has a role as a metabolite. It is an oxopurine and a member of 2-aminopurines. It derives from a guanine.	C1=NC2=C(N1)N=CC(=O)N2
637090	The molecule is a but-2-enal, a four-carbon α,β-unsaturated monocarboxylic acid featuring a vinyl double bond at the second position relative to the carboxy group. It has a role as a plant metabolite and a volatile oil component. It is a conjugate acid of an isocrotonate.	C/C=C(/C)C(=O)O
16722151	The molecule is an indolocarbazole alkaloid and an organic heterooctacyclic compound. It has a role as an EC 2.7.11.13 (protein kinase C) inhibitor. It is a conjugate base of staurosporinium with a polyethylene glycol side chain, contributing to improved water solubility and pharmacokinetic properties.	C[C@@]12[C@@H]([C@@H](C[C@@H](O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)NC(=O)CCCCCCCCC)OC
91825677	The molecule is a lipid A with a branched nonasaccharide that is a member of lipid As and possesses esterified dodecanoic and tetradecanoic acids. It is a conjugate acid of a glucosyl-(glucosyl)2-(heptosyl)3-KDO-pyrophosphoglycolipid A(10-).	CCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H](O[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O)NC(=O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)CO)O)O[C@H]7OC[C@@H]([C@@H]([C@H]7O)O)O[C@@H]8OC[C@@H]([C@@H]([C@H]8O)O[C@H]9[C@H]([C@@H]([C@@H]([C@H](O9)CO)O)O)O)NC(=O)C)O)NC(=O)C)O)O)O)CO[P@](=O)(O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O}OC(=O)CCCCCCCCCCCCCC)O
440333	The molecule is a dicarboxylic acid monoamide obtained by the formal condensation of the primary amino group of alanine with one of the carboxy groups of succinic acid. It has a role as an Escherichia coli metabolite. It is a dicarboxylic acid monoamide and a conjugate acid of a N-(2-carboxylatethyl)-L-alaninate(1-).	C(C[C@@H](C(=O)O)N)C[C@@H](C(=O)O)NC(=O)CCC(=O)O
52927246	The molecule is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and 9Z,12Z-octadecadienoyl (linoleoyl) respectively; major species at pH 7.3. It is a conjugate base of a 1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho-(1'-sn-glycerol).	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
6559	The molecule is a butanenitrile that is acetonitrile bearing a methyl group at position 2. It has a role as an aprotic solvent and a herbicide. It is an aliphatic nitrile and a member of butanenitriles.	CC(C#N)(C)C
91825679	The molecule is a heterodetic cyclic peptide that is an intermediate in the biosynthesis of nosiheptide by Streptomyces actuosus It has a role as a bacterial metabolite. It is a heterodetic cyclic peptide and an azamacrocycle.	C/C=C\1/C2=NC=C(S2)C(=O)N[C@H](C3=NC(=CS3)C(=O)N[C@H](C4=NC(=CS4)C5=C(C=CC(=N5)C6=NC(=CS6)C(=O)NC(=C)C(=O)NC(=C)C(=O)O)C7=NC(=CS7)C(=O)N[C@H](C(=O)N1)[C@@H](C)O)CSC(=O)C8=C(C9=CC=CC=C9N8)C)CCC(=O)O
53239742	The molecule is a fifteen-membered glycopeptide comprising glycyl, cyclopropylalanyl, alanyl, glycyl, 4-pyridylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence.	C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CC[C@H](CN)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)NC(=O)[C@H](CC3=CC=NC=C3)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC4CC4)NC(=O)CN)O
6537198	The molecule is an indolylmethylglucosinolic acid that is 1-thio-beta-D-glucopyranose having a 2-(1H-indol-3-yl)-N-(sulfooxy)ethanimidoyl group attached to the anomeric sulfur. It is an indolylmethylglucosinolic acid and an indolyl carbohydrate. It is a conjugate acid of a glucobrassicin(1-).	C1=CC=C2C(=C1)C(=CN2)CC(=NOS(=O)(=O)[O-])S[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
52921890	The molecule is a resolvin that is (6Z,8E,10E,14Z,16E)-icosa-6,8,10,14,16-pentaenoic acid which is substituted at positions 5, 12, and 18 by hydroxy groups (the 5S,12R,18S stereoisomer). It has a role as an anti-inflammatory agent and a human xenobiotic metabolite. It is a nonclassic icosanoid, a resolvin, a long-chain fatty acid, a hydroxy polyunsaturated fatty acid and a triol. It is a conjugate acid of a (18S)-resolvin E1(1-).	CC[C@H](/C=C/C=C\C[C@H](/C=C/C=C/C=C\[C@H](CCCC(=O)O)O)O)O
11629084	The molecule is a polyphenolic stilbenoid and resveratrol dimer that is a natural product, derived from resveratrol via a [4+4] cycloaddition dimerization. It has a role as an antibacterial agent, an antioxidant, an anti-inflammatory agent, and a plant metabolite. It is composed of two resveratrol subunits and exhibits multiple hydroxyl functional groups, carboxylic acid groups, as well as a central four-membered ring. It is found in plants such as grapevines, where it provides defense against pathogens.	C1C(=O)OC(=CC=1C=CC2=C(C=CC(=C2)OC(=O)C)O)O
129626825	The molecule is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of S-[[isopentenyl]]-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-[[isopentenyl]]-L-cysteine.	CC(=CCSC[C@@H](C(=O)[O-])[NH3+])C
2911	The molecule is a tertiary alcohol and a member of the piperidines. It consists of N-methylpiperidine with a phenyl and a cyclopentyl group at position 1 and a hydroxy group at position 4, having a role as a muscarinic antagonist, a parasympatholytic, and an antiparkinson drug. It is a tertiary alcohol and a member of piperidines.	C1CCCC1C(CCN2CCCCC2)(C3=CC=CC=C3)O
129011031	The molecule is a tricarboxylate with the amino group and the side chain carboxylates deprotonated. It is a conjugate base of an aspartylphenylalanylalanylalanine and a conjugate acid of an aspartylphenylalanylalanylalaninate.	CC[C@@H](COP(=O)([O-])[O-])[NH2+]C[C@@]1(NCCCC1=O)C[C@@H](C(=O)[O-])[NH3+]
8174	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.	CCCCCCCCCCO
44587217	The molecule is a steroid alkaloid that consists of a steroid skeleton bonded to a nitrogen-containing functional group. It is characterized by the presence of a cyclopentanoperhydrophenanthrene nucleus with additional functional groups, such as an amine or amide. It has potential applications in pharmacology and drug development, and may exhibit biological activities such as anticancer, antimicrobial, and anti-inflammatory properties.	CN(C)[C@@H]([C@H]1C[C@H](C(=O)C)2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)NC=O)C)C)C
8316	The molecule is an anilinesulfonic acid that is 1-naphthol substituted by an amino group at position 5 and a sulfonic acid group at position 8 respectively. It has a role as an azo dye and a histological dye. It is an anilinesulfonic acid, a naphthol, and a member of naphthalenes.	C1=CC=C2C(=C1)C=CC(=C2S(=O)(=O)O)N
57339289	The molecule is an aminoglycoside that is 4alpha,6alpha-diaminocyclohexane-1beta,2alpha,3beta-triol in which the pro-R hydroxy group has been converted into its 2-acetamido-alpha-D-glucoside derivative. It derives from an alpha-D-glucose and a 2-deoxystreptamine. It is a conjugate base of a 2'-N-acetylparomamine(2+).	CC(=O)N[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)[NH3+])[NH3+]
10334284	The molecule is an organic heterotricyclic compound that is 4H-1-benzopyran-4-one substituted by hydroxy groups at positions 2, 3, 3', 5' and 8, and a methoxy group at position 6. It has a role as a metabolite, an aldose-reductase inhibitor, and an antineoplastic agent. It is a member of benzopyrones, hydroquinones, and a member of phenols. It is a conjugate acid of a 2,3',4',5',8-pentahydroxy-6-methoxyflavone(1-).	CC1=C2C(=O)C3=CC(=C(C(=C3C(=C2C(=O)C=C1O)O)O)OC)O
9810996	The molecule is a prodrug of ketorolac, a non-steroidal anti-inflammatory drug (NSAID). It is a prodrug obtained by diethyl esterification of the carboxy group of ketorolac, and it undergoes hydrolysis in vivo to form the active ketorolac. It has a role as a non-steroidal anti-inflammatory, a cyclooxygenase 1 inhibitor and a cyclooxygenase 2 inhibitor. It derives from a ketorolac.	CC(C)(C)CC[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)OC)N
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.	CCC1=C(NC(=C1C)CC2C(=C(C(=O)N2)C)C=C)CC3=C(C4=C(N3)/C(=C\5/[C@H]([C@@H]([C@H](N5)C(=O)[O-])C)CCC(=O)[O-])/C(=O)C4=O)C
5461136	The molecule is an organoarsonic acid dianion, containing a central arsenic atom bonded to a methyl group and two oxyanions. It is a conjugate base of a methylarsonic acid and a conjugate acid of a methylarsonate(3-).	C[As]([O-])[O-]
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.	C(=C(\C=C(\C(=O)[O-])/O)/C(=O)[O-])\C(=O)[O-]
70697865	The molecule is a steroid saponin that is 3,16,17-trihydroxycholest-5-en-22-one attached to a beta-D-glucopyranosyl residue at position 3 and a 2-O-acetyl-3-O-[2-O-(3,4-dimethoxybenzoyl)-beta-D-xylopyranosyl]-alpha-L-arabinopyranosyl residue at position 16 via a glycosidic linkage. Isolated from Ornithogalum thyrsoides and Galtonia candicans, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a beta-D-glucoside, an acetate ester, a benzoate ester, a cholestanoid, a steroid saponin and a 17-hydroxy steroid. It derives from a 3,4-dimethoxybenzoic acid.	C[C@@H](C(=O)CCC(C)C)[C@]1([C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)O)C)C)O[C@H]8[C@@H]([C@H]([C@H](CO8)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)OC(=O)C1=CC(=C(C(=C1)OC)OC)OC)OC(=O)C)O
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.	C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)C=O)O)C)O
10316307	The molecule is an imidazobenzodiazepine that is fluoro-substituted at the phenyl ring and contains a chloro group on the benzodiazepine moiety. It has a role as an anesthetic metabolite, a drug metabolite, a human blood serum metabolite, and a human urinary metabolite. It is an imidazobenzodiazepine, a member of monofluorobenzenes, an organochlorine compound, and an aromatic primary alcohol. It derives from a midazolam analog.	C1C2=CN=C(N2C3=C(C=C(C=C3)Cl)C(=N1O)C4=CC=CC=C4F)CO
11954144	The molecule is an androstanoid that has a 17beta-hydroxy group, a 3-oxo group, and a fluorine atom at position 9. It has a role as an androgen, an agonist and a human metabolite. It is a 17beta-hydroxy steroid, an androstanoid, a C19-steroid, a 3-oxo-Delta(4) steroid, and a fluorinated steroid. It derives from a testosterone.	C[C@]12C[C@H](F)CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=O)C[C@@H]([C@]34C)O
2531	The molecule is a member of the class of arylamino-imidazolium salts that consists of an N-aminocladonidine cation, in which the imidazolium ring is substituted with a 2,4-dichlorophenyl group at position 3. It is a trichlorobenzene, a dichlorobenzene and a member of imidazoles carrying a quaternary nitrogen atom.	C1=CC(=C(C(=C1)Cl)COC(CN2C=CN=C2[N+](C(C3=C(C=C(C=C3)Cl)Cl)CC4=CC(=C(C=C4)Cl)Cl)C5=C(C(=CC=C5)Cl)Cl)C6=C(C=C(C=C6)Cl)Cl)Cl
6726	The molecule is a N-alkylpiperazine. It has a role as a H1-receptor antagonist, a central nervous system depressant, a cholinergic antagonist, an antiemetic and an anti-allergic agent. It contains a phenylbenzylpiperazine.	CN1CCN(CC1)C(C2=CC=CC=C2)C3=CC=CC=C3
134814695	The molecule is an organophosphate oxoanion resulting from selective deprotonation of the carboxy and phosphate groups of ditrans,polycis-dodecaprenyl phosphate-GalA(2-). It is a conjugate base of ditrans,polycis-dodecaprenyl phosphate-GalA. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It derives from a ditrans,polycis-dodecaprenyl phosphate.	CC(=CCC/C(=C/CC/C(=C/CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\COP(=O)([O-])O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)C(=O)[O-])O)O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C
522689	The molecule is a metal fluoride salt with a K(+) counterion. It has a role as an anticoagulant and an insecticide. It is a potassium salt and an inorganic fluoride.	[K+].[F-]
53344620	The molecule is a piperidine derivative containing a purine core. It has a role as a protein kinase inhibitor and a Janus kinase inhibitor. It functions as an immunosuppressive agent and is used to treat rheumatoid arthritis, psoriatic arthritis, and ulcerative colitis. The molecule features a piperidine ring, an amide linkage, and a fused imidazo[1,2-b]pyridazine ring system.	CC1CCN(CC1[C@@H](CN2C=C3C(=E2)N=CN=C3N)C(=O)N4CCCC4)C
21976318	The molecule is an 8-hydroxy carboxylic acid that is octanoic acid substituted at position 8 by a hydroxy group. It is a medium-chain fatty acid, an 8-hydroxy fatty acid and an 8-hydroxy monocarboxylic acid. It derives from an octanoic acid. It is a conjugate acid of an 8-hydroxyoctanoate anion.	CCCCCCCC(CC(=O)[O-])O
53860028	The molecule is a dipeptide obtained by formal condensation of the carboxy group of L-threonine with the amino group of L-proline. It has a role as a metabolite. It derives from a L-proline and a L-threonine.	C[C@H]([C@@H](C(=O)O)NC(=O)[C@@H]1CCCN1)O
70698333	The molecule is a pentacyclic triterpenoid that is beta-amyrin carrying an additional hydroxy substituent at position 30 and an oxo group at positions 11 and 29. It is a pentacyclic triterpenoid and a cyclic terpene ketone. It derives from a beta-amyrin.	C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)(C)C(=O)C
25203302	The molecule is a dibromo derivative of monohydroxybenzoate with a carboxylate group at position 1. It derives from a benzoate and a 2,6-dibromophenol. It is the conjugate base of 3,5-dibromo-4-hydroxybenzoic acid, with both carboxylic acid and phenol groups deprotonated.	C1=C(C=C(C(=C1Br)[O-])Br)C(=O)[O-]
5941539	The molecule is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of (3E)-5-(2-tert-butyl-4-hydroxyphenyl)-3-pent-4-yne-3-enoic acid with the primary amino group of benzylamine. It has a role as an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor, an antioxidant, a STAT3 inhibitor, an anti-inflammatory agent and an apoptosis inducer. It is an enamide, a monocarboxylic acid amide, a nitrile, a phenol and a secondary carboxamide.	CC(C1=C(C(=C(C=C1)O)C(C)C)C(C)C)/C=C(/C#N)C(=O)NCCC2=CC=CC=C2
5280891	The molecule is a member of the class of thromboxanes B that is thromboxa-5,13,17-trien-1-oic acid bearing additional keto and hydroxy substituents at positions 11 and 9 respectively. It has a role as an eicosanoid, a vasodilator agent, and an anti-inflammatory agent. It is a thromboxane B and a monocarboxylic acid.	CCCCC[C@@H](/C=C/[C@@H]1[C@H]([C@H](CC(O1)O)O)C/C=C\CCCC(=O)O)O
70698002	The molecule is a pentacyclic triterpenoid that is lupane-28-carboxylic acid substituted by hydroxy groups at positions 2 and 3 (the 2alpha,3beta stereoisomer) and an additional hydroxy group at position 29. It has been isolated from various plants, including Combretum laxum and Calophyllum brasiliense. It has a role as a plant metabolite, an anti-HIV agent, and an antimalarial agent. It is a pentacyclic triterpenoid, a dihydroxy monocarboxylic acid, and a lupane derivative.	CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)O)O)C)C)C(=O)O
6440428	The molecule is a long-chain primary fatty alcohol that is eicosanol containing a double bond located at position 5 (the 5Z-geoisomer). It has a role as a metabolite and a pheromone. It is a long-chain primary fatty alcohol and a fatty alcohol 20:1.	CCCCCCCCCC/C=C\CCCCO
53239710	The molecule is an organophosphate oxoanion resulting from deprotonation of the carboxy and phosphate OH groups of undecaprenyl diphosphate and 2,3-diacetamido-2,3-dideoxy-beta-D-mannosyl-(1->3)-N-acetyl-D-fucosamine components connected by a glycosyl diphosphate linkage. It is a conjugate base of an undecaprenyl diphosphate-oligosaccharide complex.	C[C@@H]1[C@@H]([C@@H]([C@H](C(O1)OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)NC(=O)C)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)C(=O)[O-])O)NC(=O)C)NC(=O)C)O
70679075	The molecule is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 18 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.	CCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O)O
5281671	The molecule is an extended flavonoid that consists of a pyranochromane skeleton that is 2H,6H-pyrano[3,2-g]chromen-6-one substituted by geminal methyl groups at position 2, a 2,4-dihydroxyphenyl group at position 8, a hydroxy group at position 5 and a prenyl group at position 7. Isolated from Morus alba and Morus species it exhibits anti-inflammatory activity. It has a role as an anti-inflammatory agent and a plant metabolite. It is an extended flavonoid, a pyranochromane and a trihydroxyflavone.	CC(=CCC1=C(OC2=C(C1=O)C(=CC3=C2C=CC(O3)(C)C)O)C4=CC(=C(C=C4)O)O)C
86289120	The molecule is a carbohydrate sulfonate that is D-fructofuranose 6-sulfate and has a beta configuration at the anomeric centre. It derives from a D-fructofuranose and has a role as a metabolite. It is a conjugate acid of a 6-sulfo-beta-D-fructofuranose(1-).	C([C@@H]1[C@H]([C@@H](C(O1)(CO)O)O)O)S(=O)(=O)O
13633097	The molecule is an organochlorine compound that is 2-chloroacetamide substituted by a 2,4-dimethylthiophen-3-yl and a (1R)-1-methoxypropan-2-yl group at the nitrogen atom. It is a member of thiophenes, an aromatic amide, an ether and an organochlorine compound.	CC1=C(SC(=C1)C)NC(=O)C(C[C@@H](C)OC)Cl
10105842	The molecule is a L-histidine derivative with a thioether linkage to a sulfur atom. It is an amino-acid betaine, a conjugate acid of L-histidine, and has a role in the biosynthesis of ergothioneine. It is a tautomer of its corresponding zwitterionic form.	C[N+](C)(C)[C@@H](CC1=CN=C(N1)SC)C(=O)[O-]
5018	The molecule is a benzazepine that is 2,3,4,5-tetrahydro-3-benzazepine bearing a phenyl substituent at position 1, a chloro substituent at position 6, a hydroxy substituent at position 7, and a methyl substituent at the nitrogen atom. It is a member of benzazepines, a member of catechols, and a tertiary amino compound. It has a role as a dopamine receptor agonist.	CC1=CC2=C(C=C1)CN(CCC3=CC=C(C=C3)O)CC4=C2C=C(C=C4)Cl
70678902	The molecule is an alpha-D-Glc-(1->3')-1,2-diacylglycerol in which the acyl groups at positions 1 and 2 are palmitoyl (hexadecanoyl) and cis-vaccenoyl [(11Z)-octadec-11-enoyl] respectively. Found in Streptococcus pneumoniae. It has a role as a Streptococcus pneumoniae metabolite.	CCCCCCCCCCCCCCCC(=O)O[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)COC(=O)CCCCCCCCC/C=C\CCCCCC
10465927	The molecule is a tripeptide composed of L-lysine, glycine, and L-alanine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a glycine, and a L-lysine.	NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O
3858	The molecule is a dicarboxylic acid composed of phenylacetic acid and oxalic acid connected by an ethylene bridge. It has a role as a human metabolite and a plant metabolite. It is a conjugate acid of a 3-phenyl-2-oxopropanoate.	C(C(C(=O)O)O)CC1=CC=CC=C1
11953899	The molecule is a disaccharide derivative with a mandelonitrile beta-D-glucosyl-(1->6)-beta-D-glucoside structure, an (E)-cinnamoyl group at the 2-position, and a 4-coumaroyl group at the 2'-position. It has a role as a plant metabolite and derives from a (R)-mandelonitrile, a trans-cinnamic acid, and a 4-coumaric acid.	C1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC=C(C=C3)/C=C/C(=O)O[C@@H]4CO[C@H]([C@@H]([C@H]4O)O)OC[C@@H]5[C@H]([C@@H]([C@H]([C@@H](O5)O[C@H](C#N)C6=CC=CC=C6)O)O)O)O)O)O)O)O)O
23706902	The molecule is an organic sodium salt that is a monosodium salt of eurysterol A sulfonic acid. Isolated from an undescribed marine sponge of the genus Euryspongia collected in Palau, it is cytotoxic and exhibits antifungal activity against both amphotericin B-resistant and wild-type strains of Candida albicans. It has a role as a metabolite, an antifungal agent and an antineoplastic agent. It contains a eurysterol A(1-). It derives from a hydride of a 5alpha-cholestane.	C[C@H](CC[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@@H]4[C@@]3(C[C@@H]([C@H](C4)OS(=O)(=O)[O-])OS(=O)(=O)[O-])C)OS(=O)(=O)[O-])C.[Na+]
70679234	The molecule is a 1,4-naphthoquinone that is naphthalene-1,4-dione substituted by an ethoxy group and a hydroxy group at positions 3 and 5, respectively. It has a role as an anti-arthritic agent, an anti-inflammatory agent, and a c-Jun N-terminal kinase inhibitor. It is a conjugate base of a hydroxy-1,4-naphthoquinone and a member of phenols.	C1=CC=C2C(=C1)C(=O)C(=C(C2=O)O)CCO.[O-]
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.	C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H](C4[C@H]5CC(=O)OC5)O)C)O)O
5320946	The molecule is a monomethoxyflavone that is the 4'-O-methyl derivative of quercetin. It has a role as an antioxidant, an anti-inflammatory agent and a plant metabolite. It is a tetrahydroxyflavone, a monomethoxyflavone and a member of the phenols. It derives from a quercetin.	COC1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O
90658487	The molecule is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-oxo-23,24-bisnorchol-4-en-22-oyl-CoA; major species at pH 7.3. It is a conjugate base of a 3-oxo-23,24-bisnorchol-4-en-22-oyl-CoA.	C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]5[C@H]([C@H]([C@@H](O5)N6C=NC7=C(N=CN=C76)N)O)OP(=O)([O-])[O-])O
25113191	The molecule is a fatty acyl-AMP(1-) obtained by deprotonation of the phosphate OH group of dodecanoyl-AMP; major species at pH 7.3. It is a saturated fatty acyl-AMP(1-) and a long-chain fatty acyl-AMP(1-). It is a conjugate base of a dodecanoyl-AMP.	CCCCCCCCCCCC(=O)OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O
6436173	The molecule is a member of the class of rifamycins that is rifamycin itself in which the hydroxy group at position 21 has been esterified with acetic acid. It has a role as an antitubercular agent and a leprostatic drug. It is a member of rifamycins, a cyclic ketal, a hydrazone, a semisynthetic derivative and a methyl ester. It derives from a rifampicin. It is a conjugate acid of a rifamycin S(2-).	CC1=C(C(=O)NC2=C1C(=C3C(=C2O)C(=C(C4=C3C(=O)[C@@](O4)(O[C@@H]5[C@H]([C@@H]([C@@H](CO5)O)O)O)C)[C@H]([C@H]([C@@H](CC)O)OC(=O)C)O)C)O)C
97142	The molecule is a tetr amethoxyflavone that is quercetin with hydroxy groups at positions 3, 3', 4', and 7 replaced by methoxy groups. It has a role as a metabolite and a plant metabolite. It is a dihydroxyflavone, a member of flavonols, a tetramethoxyflavone, and derives from a quercetin.	COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)OC)O)OC
136041719	The molecule is a primary aliphatic ammonium ion which is obtained from streptothricin F by protonation of the guanidino and amino groups and deprotonation of the carboxylic acid group. It is a primary aliphatic ammonium ion, a monocarboxylic acid anion and a guanidinium ion. It is a conjugate acid of a streptothricin F acid.	C(C[C@@H](CC(=O)N[C@@H]1[C@@H]([C@H]([C@H](O[C@H]1NC2=[NH+][C@@H]([C@H](N2)[C@@H](C[NH3+])O)C(=O)[O-])CO)OC(=O)N)O)[NH3+])C[NH3+]
72193820	The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,17Z,20Z,23Z,26Z,29Z)-3-hydroxydotriacontapentaenoic 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,17Z,20Z,23Z,26Z,29Z)-3-hydroxydotriacontapentaenoyl-CoA(4-).	CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O
761520	The molecule is a thiophene and pyridine derivative with a methoxyphenyl group attached. It presents a sulfide bridge between the thiophene and phenyl rings. This compound can be used as an intermediate for organic synthesis and drug discovery.	COC1=CC=C(C=C1)SCC2=CC=NC=C2
2723810	The molecule is the sodium salt of formic acid, commonly known as sodium formate. It has a role in a variety of applications, including electroplating, dyeing, and manufacturing chemicals. It is a sodium salt and derives from a formic acid.	C(=O)[O-].[Na+]
91819816	The molecule is a hydroxyglutaryl-CoA(5-) that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (R)-2-hydroxyglutaric acid. It has a role as a bacterial xenobiotic metabolite and acts as a conjugate base of a (R)-2-hydroxyglutaryl-CoA.	C[C@@H](C(=O)[O-])C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O
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-).	C(CC(=O)O)[C@@H](C(=O)O)NCC(=O)O
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.	C1C(=O)[C@H]([C@H]([C@@H]([C@@]1(COP(=O)([O-])[O-])O)O)O)O
9875401	The molecule is an organochloride compound that has a 2-oxazolidinone core bearing a 2-chloro-5-ethylsulfonylphenyl group, a 1-cyanoethyl morpholine-4-carboxylate group, and an oxazolidinone which bears a 2-chloro-4-morpholin-4-ylphenyl group. It is an oxazolidinone, a member of morpholines, and an organochlorine compound. It has a role as a protein synthesis inhibitor and an antibacterial agent.	C1COCC(N1C2=CC=C(C=C2)N3C[C@H](CO3)NC(=O)C4=CC=C(C=C4)C(=O)NC5=CC=CC=C5Cl)C(=O)
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.	C1=C(C=C(C(=C1O)O)O)[C@@H]2[C@H]([C@H](C3=C(C=C(C=C3O2)O)O)O)O
86289455	The molecule is a hydroperoxy fatty acid anion that is the conjugate base of (8Z,12E,14Z)-11-hydroperoxyicosatrienoic acid with the hydroperoxy group at the 12(S)-position, obtained by deprotonation of the carboxy group. Major species at pH 7.3. It derives from an all-cis-icosa-8,11,14-trienoate. It is a conjugate base of a (8Z,12E,14Z)-11-hydroperoxyicosatrienoic acid.	CCCCC/C=C\C[C@@H](/C=C/C=C\CCCCCCC(=O)[O-])OO
5353	The molecule is a thiazolopyrimidine that is 2-methylthiazole in which one of the hydrogens is replaced by a 4-(methyl)thio-2-methyl-benzenesulfonamide group. It is an organosulfur compound, a heteroaromatic compound, and an organonitrogen compound.	CN1C=CN=C2N1C=C(C=C2)C3=CC(=C(C=C3)OC)S(=O)C
5283468	The molecule is a 1-monoglyceride resulting from the formal condensation of the carboxy group of (11Z)-octadec-11-enoic acid with one of the primary hydroxy groups of glycerol. It is an organic molecular entity and a 1-monoglyceride. It derives from an oleic acid.	CCCCCCCC/C=C\CCCCCCCC(=O)OCC(CO)O
69602	The molecule is an amide that is acetamide substituted at the nitrogen with a 3-(imidazo[1,2-a]pyrimidin-2-yl)propyl group. It has a role as a histamine H3 receptor antagonist. It is an imidazo[1,2-a]pyrimidine, an amide, and a member of alkanes. It is a conjugate base of a carboximidamide, and it derives from an acetamide.	CC(=O)NCCC1=C(NC=N1)
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.	CC1=C[C@@H]2[C@H](CCC(=C2CC1)C)C(C)C
5707	The molecule is an organic cation that is the conjugate acid of xylazine, obtained by the protonation of the thiazine nitrogen. It is a conjugate acid of a xylazine.	CC1=CC(=CC(=C1C)C)NC2=NCCS2
133052557	The molecule is a palmitoyl ester of 4-coumaric acid. The structure contains an aromatic phenyl ring substituted with a long aliphatic side chain at the 1-position, a hydroxyl group at position 4, and a carbonyl group forming an ester linkage with a hexadecanoic acid unit. It is a member of hydroxybenzoic acids, carboxylic acid esters, and phenolic compounds.	CC(=O)OC1=CC=CC=C1C(=O)O
45480588	The molecule is a glycopeptidolipid antigen from clinically prominent members of the Mycobacterium avium serocomplex. It has a role as an antigen.	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(CC(=O)N[C@H](CC1=CC=CC=C1)C(=O)N[C@H]([C@@H](C)OC2[C@@H]([C@@H]([C@@H]([C@@H](O2)C)O)O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)C(=O)N[C@H](C)C(=O)N[C@@H](C)COC4[C@@H]([C@@H]([C@H]([C@@H](O4)C)OC)OC)O)O
10400369	The molecule is a D-fructofuranose 1-phosphate that has a beta-configuration at the anomeric position. It is a phosphorylated derivative of beta-D-fructofuranose and has a role as a fundamental metabolite. It derives from a beta-D-fructofuranose. It is a conjugate acid of a beta-D-fructofuranose 1-phosphate(2-).	C([C@@H]1[C@H]([C@@H]([C@](O1)(COP(=O)(O)O)O)O)O)O
21625899	The molecule is a tetracyclic triterpenoid isolated from Aglaia abbreviata. It has a role as a plant metabolite. It is a tetracyclic triterpenoid, a cyclic terpene ketone, a tertiary alcohol and a member of oxolanes. It derives from a hydride of a dammarane.	C[C@@]12CC[C@@H]([C@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CCC(C4(C)C)(C)C)C)C)[C@@]5(CC[C@H](O5)C(C)(C)O)C
24778881	The molecule is a phosphatidylcholine 36:1 in which the acyl groups specified at positions 1 and 2 are octadecanoyl and (15Z)-tetracosenoyl respectively. It derives from a stearic acid and a (15Z)-tetracosenoic acid.	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC/C=C\CCCCCCCC
213043	The molecule is a 5-[(2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl)methyl]pyrimidine-2,4-diamine without stereochemistry at the chiral center. It is an enantiomer of both (S)-iclaprim and (R)-iclaprim. It has a role as an EC 1.5.1.3 (dihydrofolate reductase) inhibitor and an antibacterial drug.	COC1=C(C2=C(C=CC(=C2C)C3CC3)C(=O)O1)C4=CN=C(N=C4N)N
10447175	The molecule is a polyunsaturated fatty acid anion that is the conjugate base of 9-HOTrE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion, a polyunsaturated fatty acid anion and a hydroxy fatty acid anion. It is a conjugate base of a 9-HOTrE.	CC/C=C\C/C=C\C=C\C(CCCCCCCC(=O)O)O
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.	C1CCN2CC[C@H]3C(=C[C@@](CC/C=C\C1)([C@H]4[C@]3(C2)C[C@H]/5N4CCCC/C=C5)O)C6=NC=CC7=C6NC8=C7C=C(C=C8)O
49866464	The molecule is an organic cation that has a methylation at the C2 position of the adenine moiety. This methylation imparts some resistance to certain adenosine deaminases. It is a derivative of adenosine 5'-monophosphate and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate.	C=C1C(N=CNC1=O)N[C@@H]2[C@H]([C@H]([C@@H](O2)COP(=O)(O)O)O)O
6736	The molecule is a tetrahydroindole that is the parent compound of tetrahydroindoles, a group of bicyclic amines consisting of a saturated six-membered ring fused to an indole ring. It is a member of indoles and a bicyclic compound with potential biological and pharmacological activities.	CC1=CNC2=C1C=CC(=C2)C
53354908	The molecule is a dimethoxyflavanone that consists of (2S)-flavanone substituted by methoxy groups at positions 5 and 7 and a hydroxy group at the position 4. It is a member of dihydroflavonols, a monomethoxyflavanone, a secondary alpha-hydroxy ketone and an extended flavonoid.	CO[C@H]1C[C@@H](OC2=CC(=C(C=C2O1)O)OC)C3=CC=CC=C3
54675756	The molecule is a dicarboxylic acid compound having a 2-hydroxy substituent with a (2E,4Z) configuration. It is a hexadienedioic acid and a 2-hydroxydicarboxylic acid, which derives from muconic acid. It is a conjugate acid of a (2E,4Z)-2-hydroxymuconate(2-).	C(=C/C(=O)O)\C=C(\C(=O)O)/O
18618641	The molecule is a hydrate 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.	O.O.O.[O-]S(=O)(=O)[O-].[V+2]
146026564	The molecule is a peptide cation obtained from the deprotonation of the carboxy groups of L-alpha-glutamyl and L-leucine residues, and protonation of the side chains of L-lysyl and L-arginyl residues of neurotensin. It is the major species at pH 7.3. It has a role as a human metabolite. It is a conjugate acid of a neurotensin.	CC[C@H](C)[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC[NH+]=C(N)N)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC(C)C)C(=O)[O-])NC(=O)C@@H]4CCC(=O)N4
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 arachidononic acid. It is an unsaturated fatty acyl-CoA, an arachidonoyl bioconjugate, a bioconjugate and an arachidonic acid. It is a conjugate acid of an arachidonoyl-CoA(4-).	CCCCC/C=C\C/C=C\CCCCC/C=C\CCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
45480624	The molecule is a branched oligosaccharide phosphate comprising a D-galactose 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 oligosaccharide phosphate and an amino hexasaccharide.	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H]([C@H](O[C@H]([C@@H]5O)O[C@@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)O)CO)CO)O)O[C@H]7[C@H]([C@H]([C@@H]([C@@H](O7)C)O)O)O)O[C@@H]8[C@@H]([C@H](O[C@H]9[C@H]([C@@H]([C@@H]([C@H](O9)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)NC(=O)CCN)O)O)C(=O)O)O[C@H]([C@@H]([C@H]8O)NC(=O)C)O)O)CO)O)O
70680319	The molecule is a branched amino decasaccharide consisting of two tetrasaccharide units, each consisting of two beta-D-galactose residues, one N-acetyl-beta-D-glucosamine residue and one alpha-L-mannose residue linked in sequence (1->4), (1->4) and (1->2), linked (1->2) and (1->6) to the mannose residue of an amino trisaccharide comprising beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-D-glucosamine residues all linked (1->4), and to the reducing-end N-acetyl-D-glucosamine residue of which is also linked (1->6) an alpha-L-fucosyl residue. It is an amino oligosaccharide and a glucosamine oligosaccharide.	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2OC[C@@H]3[C@H]([C@@H]([C@@H]([C@@H](O3)O[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)NC(=O)C)O[C@@H]5[C@H](OC([C@@H]([C@H]5O)NC(=O)C)O)CO)CO)O[C@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)NC(=O)C)O)CO)O)O)CO)O)O[C@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O
91851125	The molecule is an amino trisaccharide consisting of alpha-L-fucopyranose, beta-D-galactopyranose and 2-acetamido-2-deoxy-beta-D-glucopyranose residues joined in sequence by (1->2) and (1->4) glycosidic bonds. It is an amino trisaccharide, an amino sugar, and a member of acetamides.	C[C@H]1[C@H]([C@H]([C@H]([C@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O3)CO)O)NC(=O)C)CO)O)OC)O)O)O)O
25203591	The molecule is a dicarboxylic acid dianion resulting from deprotonation of both carboxy groups of 2-hydroxy-2H-pyran having two carboxy groups located at the 4- and 6-positions. It is a dicarboxylic acid, a member of pyrans, a lactol and a conjugate base of 4-carboxy-2-hydroxymuconate semialdehyde hemiacetal. It is a major species at pH 7.3.	C(=C/O)\C(=C/C(=O)C(=O)[O-])\C(=O)[O-]
594	The molecule is a thiol-containing amino acid called cysteine. It has a role as a fundamental metabolite and a food antioxidant. Its primary amine and carboxylic acid groups result in zwitterionic forms in solution. It is a tautomer of a cysteine zwitterion.	C(CC(C(=O)O)N)S
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-).	C[C@@H]1CC[C@@H]2[C@@H]1C[C@@]3([C@H]4C[C@]2([C@]3(C(=C4)C(C)C)C(=O)O)C=O)CO[C@H]5[C@H]([C@@H]([C@@H]([C@H](O5)C)O)O)O
121225529	The molecule is a polyprenyl glycosyl diphosphate having eleven prenyl units and with 4-O-[(2R)-1-glycerylphosphono]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosamine as the glycosyl fragment. It is a conjugate acid of a 4-O-[(2R)-1-glycerylphosphonato]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphate(4-).	CC(=CCC/C(=C/CC/C(=C/CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\COP(=O)(O)OP(=O)(O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)OP(=O)(O)OC[C@@H](CO)O)O)NC(=O)C)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C
170404	The molecule is an indazole consisting of a benzene ring fused to an azole ring at carbons 1 and 2. It has a role as an environmental contaminant and a fungicide. It is a member of indazoles and an aromatic heteropolycyclic compound.	C1=CNC2=C1C=CC=C2C
6428178	The molecule is an organic heterotetracyclic compound consisting of four fused rings: two benzene rings ortho-fused across the 2,3- and 4,5-positions, a thiophene ring, and another benzene ring. The thiophene ring is connected to the benzene ring system by single bonds on either side. It is a member of dibenzothiophenes and a mancude organic heterotetracyclic parent.	C1=CC=C2C(C=CC3=CC=CC4=C3C(=C2)CS4)=C1
11794029	The molecule is an anthracycline that is a tetracyclic compound substituted by a methyl group at position 2, hydroxy groups at positions 5 and 8, and a carbonyl group at positions 9 and 11. It is isolated from the actinomycete Streptomyces coeruleorubidus. It has a role as an antineoplastic agent, a DNA intercalator, and a topoisomerase II inhibitor. It is an anthracycline, a tetracyclic compound, and a member of phenols.	C[C@@H](C)C1=CC(=O)C2=C(C=C3C(=C2O1)C(=O)C4=C(C(=C(C=C4C3=O)O)CO)O)O
126843499	The molecule is a aldonolactone phosphate that is L-arabino-1,4-lactone carrying a single phospho substituent at position 5. It is a gamma-lactone and an aldonolactone phosphate. It derives from a L-arabinono-1,4-lactone. It is a conjugate acid of a L-arabino-1,4-lactone-5-phosphate(2-).	C([C@H]1[C@H]([C@@H](C(=O)O1)O)O)OP(=O)(O)O
92389	The molecule is an aromatic ether with a chlorine atom and nitro group, a member of chloroanilines and C-nitro compounds. It has a role as a herbicide, fungicide, and genotoxin. It is a member of anilines and phenols.	C1=C(C=C(C(=C1)Cl)N)OC2=C(C=C(C=C2)[N+](=O)[O-])Cl
51351667	The molecule is a 1,2-diacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as dodecylthio groups. It is derived from a dodecanethiol.	CCSSCCCCCCCCCCCCCCC(=O)OC[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC)O)O)O
51351799	The molecule is a ferroheme coordination complex bearing 1-sulfanylethyl substituents at the 8- and 13-positions. It has a role as a cofactor. It is a conjugate acid of a ferroheme c(2-).	CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C(C)S)C)C(C)S)C)C(=C3CCC(=O)[O-])C)CCC(=O)[O-].[Fe]
51351700	The molecule is a dolichyl diphosphooligosaccharide in which the oligosaccharide moiety is the Man9GlcNAc2 branched undecasaccharide alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc. It is a conjugate acid of an alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->2)-alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)(2-).	CC(CC/C=C(/C)\CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)CCOP(=O)(O)OP(=O)(O)OC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[z@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)NC(=O)C)O)NC(=O)C
25127112	The molecule is a pyrazole substituted at position 1 by a 2-cyano-1-cyclopentylethyl group and at position 3 by a pyrrolo[2,3-d]pyrimidin-4-yl group. Used as the phosphate salt for the treatment of patients with intermediate or high-risk myelofibrosis, including primary myelofibrosis, post-polycythemia vera myelofibrosis and post-essential thrombocythemia myelofibrosis. It has a role as an antineoplastic agent and an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor. It is a nitrile, a pyrrolopyrimidine and a member of pyrazoles.	CC1=C(C=NC(=N1)N2CCC(C3=CC=CC=C23)N4CCN(CC4)C(=O)C=C)COP(=O)(O)O
7918	The molecule is an anhydride formed by the condensation of two acetic acid molecules. It has a role as an acetylating agent, a metabolite, and a solvent. It is commonly known as acetic anhydride and is a reactive organic compound.	CC(=O)OC(=O)C
24792125	The molecule is an N-acylpiperidine obtained by formal condensation of the carboxy group of 5-[(2,3,5,6-tetrafluorophenoxy)methyl]-1,2-oxazole-3-carboxylic acid with the secondary amino group of 4-(pyridin-4-yl)piperidine. It has a role as a P450 inhibitor. It is a N-acylpiperidine, an aromatic amide, an aromatic ether, a member of isoxazoles, a member of pyridines, and a tetrafluorobenzene.	C1CN(CCC1C2=CC=NC=C2)C(=O)C3=NOC(=C3)COC4=C(C=CC(=C4)C(F)(F)F)F
47472	The molecule is the cation resulting from the protonation of the imidazole group of butaconazole. It is a conjugate acid of a butoconazole.	CCCCC1=CC=CC=C1Cl.SC2=CC(=C(C=C2Cl)Cl)CN3C=CN=C3
4474580	The molecule is a derivative of an amino acid resulting from the formal condensation of the amino group of the amino acid with a carboxylic acid group. It is characterized by the presence of a secondary amino group, an imine group, and multiple carboxylic acid groups.	C([C@@H](C(=O)O)N)C[C@@H](C(=O)O)NCCC(=O)O
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-).	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C(C)O)O
53262295	The molecule is the monohydrochloride salt of (S)-ropivacaine. It has a role as a local anaesthetic. It contains a (S)-ropivacaine(1+).	CCC[NH+]1CCCC[C@H]1C(=O)NC2=C(C=CC=C2C)C.[Cl-]
11883	The molecule is a C-nitro compound in which the nitro compound is ortho to the amino group and meta to the methyl group of p-toluidine. It derives from a p-toluidine.	CC1=C(C(=CC=C1)[N+](=O)[O-])[N+](=O)[O-]
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.	CN1C=CC(=O)NC1=O
4383090	The molecule is a methyl-branched fatty acid that is octadecanoic acid (stearic acid) substituted by a methyl group at position 17. It is a branched-chain saturated fatty acid, a long-chain fatty acid, and a methyl-branched fatty acid. It derives from an octadecanoic acid.	CC(C)CCCCCCCCCCCCCCCCCC(=O)O
91819843	The molecule is a monounsaturated fatty acyl-CoA that arises from the condensation of the thiol group of coenzyme A with the carboxy group of 4-methylpent-2-enoic acid. It has a role as a human metabolite. It is a conjugate acid of a 4-methylpent-2-enoyl-CoA(4-).	CC(C)C/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
66633409	The molecule is an aryl sulfate that is 4-allylphenol 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 benzenes. It derives from a chavicol. It is a conjugate acid of a chavicol sulfate(1-).	C=CCC1=CC=C(C=C1)OS(=O)(=O)O
4095	The molecule is a tertiary amine with ketone, amine, and aromatic functionalities. It has roles in medicinal chemistry as a building block for drug synthesis and as an intermediate for various chemical compounds. The structure comprises of two phenyl rings and one alkyl chain.	CC(CC1=CC=CC=C1)(CC(=O)CC)N(C)C2=CC=CC=C2
20846129	The molecule is a (S)-3-hydroxy-3-methyl-2-oxopentanoic acid. It is a 2-oxo monocarboxylic acid, a hydroxy monocarboxylic acid, and a branched-chain saturated fatty acid. It derives from a valeric acid. It is a conjugate acid of a (S)-3-hydroxy-3-methyl-2-oxopentanoate.	CC[C@@](C)(C(=O)C(=O)O)O
441321	The molecule is a member of the class of hydroxyfluorenes that is 9H-fluorene substituted by hydroxy groups at positions 3 and 4. It has a role as a mouse metabolite.	C1C(OC2=CC=CC=C21)=CC3=CC=CC=C3
5702546	The molecule is a daphnane-type orthoester diterpene with potential neuroprotective and anti-inflammatory activities, found exclusively in plants of the family Thymelaeaceae. It is a diterpene alkaloid, an ortho ester, and a tertiary alpha-hydroxy ketone. It derives from a daphnane.	CC(=O)O[C@]12[C@@]3(CCC(=O)C=C3[C@@H]1[C@]45[C@@]2(O4)[C@@H]([C@H]([C@@H](C5)CO)O)C6=CC=CC(=C6)OC)O[C@H]7[C@H](O)[C@H]([C@@H]([C@H](O7)CC(=O)O)O)OC(=O)C
643966	The molecule is a 1-phosphatidyl-1D-myo-inositol 3-phosphate in which both phosphatidyl acyl groups are specified as palmitoyl (hexadecanoyl). It is a 1-phosphatidyl-1D-myo-inositol 3-phosphate and a 1,2-dipalmitoylglycero-3-phospho-(1'-D-myo-inositol-3'-phosphate). It derives from a hexadecanoic acid.	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)OP(=O)(O)O)O)O)O)OC(=O)CCCCCCCCCCCCCCC
521280	The molecule is a tertiary alcohol that is propane-1,3,2-diol with a methyl substituent at position 3. It has a role as a plant metabolite. It derives from a hydride of an isopentane.	CC(C)(CO)O
895	The molecule is a member of the class of ureas, containing a substituted hexanoyl group and an N-ethylpropanamide group on the nitrogen atoms. It has a role as a metabolic intermediate and derives from a hexanoic acid and ethylpropanamine. It is a conjugate acid of a N-(ethylpropanamidocarbonyl)-N-hexanoylglycinate.	C(CC(=O)O)CCNCCCCC(=O)NCCCCCC(=O)O
72715759	The molecule is an organic anion obtained by deprotonation of the carboxy and one of the hydroxy groups as well as protonation of the amino group of A41030A; major species at pH 7.3. It is a conjugate base of an A41030A.	C1[C@H]2C(=O)N[C@@H](C3=CC(=CC(=C3)OC4=C(C=CC(=C4)[C@H](C(=O)N2)N)O)O)C(=O)N[C@@H]5C6=CC(=C(C(=C6)OC7=C(C=C(C=C7)[C@H]([C@H]8C(=O)N[C@H](C9=C(C(=CC(=C9)O)O)C2=C(C(=CC(=C2)[C@H](C(=O)N8)NC5=O)Cl)O)C(=O)O)O)Cl)O)OS(=O)(=O)O
24502	The molecule is a potassium salt of the divalent inorganic anion obtained by removal of both protons from dichromic acid. It is a chromium oxoanion, a conjugate base of hydrogen dichromate, and a potassium salt. It is formed by two potassium cations associated with the divalent inorganic dichromate anion.	O=[Cr](=O)O[Cr](=O)=O.[K+].[K+]
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.	O.X.[Fe].[Fe].[Fe].[Fe]
20849182	The molecule is a steroid glucuronide that is the conjugate base of chenodeoxycholic acid 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid functions; major species at pH 7.3. It is a beta-D-glucosiduronate, a steroid glucosiduronic acid anion and a dicarboxylic acid dianion. It is a conjugate base of a chenodeoxycholic acid 3-O-(beta-D-glucuronide).	C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C)C
86289920	The molecule is an organic cation that is DH334 lacking the bromide couterion. It has a role as an antineoplastic agent and an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor.	CCCC[n+]1cc(C2=CC=CC=C2)ccc1C3=C(C=CC(=C3)C4=CC=CC=C4)C5=CC=CC=C5.[Br-]
49859611	The molecule is a carboxyalkyl phosphate trianion derived from (R)-pantoic acid. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a (R)-pantoic acid. It is a conjugate base of (R)-pantoic acid 4-phosphate and has three deprotonated phosphate and carboxy groups.	C[C@@H](CCC(=O)[O-])C(COP(=O)([O-])[O-])O
10363838	The molecule is a tripeptide composed of two L-glutamic acid and one L-glutamine residues joined in sequence. It has a role as a metabolite and derives from a L-glutamic acid and a L-glutamine.	C(CC(=O)N)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)N
44224035	The molecule is a member of phenylacetic acids that has a monocarboxylic acid amide group and an N-(5-carboxypentyl) substituent on the nitrogen. The phenyl group is substituted by iodo, hydroxy and nitro groups at positions 3, 4 and 5 respectively. It is an organoiodine compound, a member of 2-nitrophenols and a member of phenylacetic acids. It is a conjugate acid of a (4-hydroxy-5-iodo-3-nitrophenyl)acetate.	C1=C(C=C(C(=C1C(=O)NCCCCCC(=O)O)I)[N+](=O)[O-])O
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.	CC[C@]12C[C@H]([C@@H]3[C@H]4[C@@]5(C[C@H]6[C@H]43C)C=CC(=[NH+]1)C2=CC=CC5C=56)C(=O)OC)O
440624	The molecule is a 2-hydroxy steroid that is estrone substituted by a hydroxy group at position 2. It has a role as a human metabolite. It is a 2-hydroxy steroid and a member of catechols. It derives from an estrone.	C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C(=C(C=C4)O)OC
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.	CC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]
86290138	The molecule is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3beta-hydroxychol-5-en-24-oic acid. It is a conjugate acid of a 3beta-hydroxychol-5-en-24-oyl-CoA(4-).	C[C@H](CCC[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5CC=C7[C@@]6(CC[C@@H](C7)O)C)C
129626801	The molecule is a 2-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as (15S)-hydroxy-(5Z,8Z,11Z,13E)-icosatetraenoyl. It has a role as a human xenobiotic metabolite and a mouse metabolite.	CCCCC/C=C\C=C\[C@@H](C/C=C\C/C=C\CCCC(=O)O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C)O
5281665	The molecule is a pentahydroxyflavone that consists of luteolin substituted by an additional hydroxy group at position 8. It has a role as an antioxidant and a plant metabolite. It derives from a luteolin.	C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)O)O)O
9900771	The molecule is a dipeptide obtained by formal condensation of the carboxy group of L-asparagine with the amino group of L-phenylalanine. It derives from a L-asparagine and a L-phenylalanine.	CC1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)O)N
3536342	The molecule is the anionic form of dicarboxylic acid monoamide, which results from the deprotonation of one carboxylic acid group in the parent structure. It is derived from the addition of one equivalent of 1-naphthylamine to phthalic anhydride. It has a role as a herbicide and exists as a dicarboxylic acid monoamide, a carboxylic acid, and a N-(1-naphthyl)carboxamide. It is a conjugate base of naptalam.	OC(=O)C(O)(C1=CC=CC=C1C)C2=CC=CC=N2
8485	The molecule is a member of the class dodecylbenzenesulfonic acids that is benzenesulfonic acid in which the hydrogen at position 3 of the phenyl ring is substituted by a dodecyl group.	CCCCCCCCCCCCC1=CC=C(C=C1)S(=O)(=O)O
25203688	The molecule is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of 2-amino-5-oxocyclohex-1-enecarbonyl-CoA; major species at pH 7.3. It derives from a coenzyme A. It is a conjugate base of a 2-amino-5-oxocyclohex-1-enecarbonyl-CoA(4-).	CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=C(CCC(=O)C4)N)O
91666397	The molecule is an N-acyllysophosphatidylethanolamine in which the N-acyl group is specified as arachidonoyl while the phosphatidyl acyl group is specified as oleoyl. It derives from an oleic acid and an arachidonic acid. It is a conjugate acid of a N-arachidonoyl-1-oleoyl-sn-glycero-3-phosphoethanolamine(1-).	CCCCCCCC/C=C\CCCCCCCC(=O)NCCOP(=O)(O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)O
94332	The molecule is a sodium salt of pyrimidine nucleoside 5'-monophosphate(2-) that results from the removal of two protons from the phosphate group of cytidine 5'-monophosphate. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a pyrimidine ribonucleoside 5'-monophosphate(2-), a pyrimidine ribonucleoside monophosphate, a pyrimidine ribonucleotide and a ribonucleoside 5'-monophosphate. It is a conjugate base of a cytidine 5'-monophosphate.	C1=CN([C@@H]2[C@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O)C(=O)NC1=O.[Na+].[Na+]
45357453	The molecule is an N-acylglycine in which the acyl group is specified as tetradecanoyl. 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 tetradecanoic acid. It is a conjugate acid of a N-tetradecanoylglycinate.	CCCCCCCCCCCCC(=O)NCC(=O)O
7059387	The molecule is an O-phosphonatooxyserine(2-) that is the dianion of O-phospho-L-serine. It has a role as a human metabolite. It is a conjugate base of an O-phospho-L-serine.	C([C@@H](C(=O)[O-])[NH3+])OP(=O)([O-])[O-]
9917420	The molecule is an organosulfur heterocyclic compound produced by a marine bacterium Alteromonas rava and has been shown to exhibit antibacterial activity against Gram-positive and Gram-negative bacteria. It has a role as an antibacterial agent, an antimicrobial agent and a bacterial metabolite. It is an enoate ester, a lactam and an organosulfur heterocyclic compound.	C[C@H](/C=C/C[C@H]1CO[C@H]([C@@H]([C@@H]1O)O)[C@@H](/C(=C/C(=O)OCCCCCCCC(=O)NC2=C3C(=CSS3)NC2=O)/C)O)C(=O)C
107909	The molecule is a simple organophosphate with a phosphorus center that has three single bonds to oxygen atoms. It is a compound of phosphorous acid and can act as a weak acid in aqueous solutions. It is a phosphite ester and a primary alcohol.	OP(=O)O
40425339	The molecule is a S-substituted N-acetyl-L-cysteine in which the S-substitutent 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.	CC(=O)NC1=CC(=C(C=C1)O)SC[C@@H](C(=O)[O-])NC(=O)C
44260119	The molecule is conjugate base of dolichyl D-xylosyl phosphate; major species at pH 7.3. It is a conjugate base of a dolichyl D-xylosyl phosphate.	CC(CC/C=C(/C)\CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)CCOP(=O)(O)OC1[C@@H]([C@H]([C@@H](CO1)O)O)O
40490669	The molecule is an 11,12-EET(1-) that is the conjugate base of (11R,12S)-EET, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an (11R,12S)-EET. It is an enantiomer of an (11S,12R)-EET(1-).	CCCCC/C=C\C[C@H]1[C@H](O1)C/C=C\C/C=C\CCCC(=O)[O-]
11796121	The molecule is a triazaacenaphthylene that is 2,2a,3,4,5,5a,6,7-octahydro-1H-1,8,8b-triazaacenaphthylene which is substituted at positions 3, 4, and 7 by methyl, sulfooxy, and (2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)(hydroxy)methyl groups, respectively (the 2aS,3R,4S,5aS,7R stereoisomer in which the carbon bearing the hydroxy group has R configuration). It is a cyanotoxin produced by freshwater cyanobacteria and has roles as a cyanotoxin, a protein synthesis inhibitor, a hepatotoxic agent, and a genotoxin. The molecule is an organic sulfate salt and a member of cylindrospermopsins, triazaacenaphthylenes, alkaloids, pyrimidones, secondary alcohols, and organic sulfates.	C1=CC(=O)[C@H]2C(=C1)O[C@]2(CC=C3[C@@H](C4=C(C(=C(N4)C(=O)N=[NH+][O-])C5=C3N=C(N5)C(=O)N=[NH+][O-])O)O
49831950	The molecule is a diarylheptanoid that is heptan-3-ol substituted by an acetoxy group at position 3, a 4-hydroxyphenyl group at position 1 and a 3,4-dihydroxyphenyl group at position 7 (the 3S-stereoisomer). It has been isolated from the rhizomes of Curcuma kwangsiensis. It has a role as a plant metabolite. It is a diarylheptanoid, a member of catechols and an acetate ester.	CC(=O)O[C@@H](CCCCC(C1=CC=C(C=C1)O)C)CCC2=CC(=C(C=C2)O)O
86289732	The molecule is a hydroxy monocarboxylic acid anion that is the conjugate base of dihydromonacolin L acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a carbobicyclic compound, a polyketide, and a member of octahydronaphthalenes. It is a conjugate base of a dihydromonacolin L acid.	C[C@@H]1CC[C@H]2[C@H]([C@H]([C@@H](C=C2C1)O)C)CC[C@H](C[C@H](CC(=O)[O-])O)O
193513	The molecule is an acylcholine obtained by the formal condensation of the carboxy group of hexanoic acid with the hydroxy group of choline. It has a role as a metabolite. It derives from a hexanoic acid.	CCCCCC(=O)OCC[N+](C)(C)C
10389717	The molecule is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3, 6 and 7, and isoprenyl groups at positions 4 and 5. It is isolated from the plant Cratoxylum Sumatranum and exhibits cytotoxic activity against human oral epidermoid cancer cell line (KB). It has a role as a metabolite and an antineoplastic agent. It is a polyphenol and a member of xanthones.	CC1=C(C(=CC2=C1C(=O)C3=C(C(=C(C=C3O2)O)CC=C(C)C)O)O)CC=C(C)C
152119	The molecule is a thiophosphorothioic acid that is the monothio analogue of thiophosphoric acid (OP(=S)(O)O). It is a conjugate acid of a thiophosphorothioate anion. It is a thiophosphorothioic acid and an inorganic heteromonocyclic parent compound.	OP(=S)(S)O
46184995	The molecule is an organic heterotetracyclic compound that belongs to the class of benzo[c]phenanthridine alkaloids. It exhibits anticancer, antimicrobial, and anti-inflammatory activities. It is found in plants of the Papaveraceae family and has a role as a plant metabolite. It features a pentacyclic ring system with a lactam, a quinoline, and a benzene ring.	COC1=C2C(=O)[C@@]3(CC4=C(C=CC(=C4NC(=O)N3C2=C2N5CCCN21)O)O)C5
72193664	The molecule is a glycosyloxyflavone that is tricin 7-O-glucoside with the hydroxy group on the glycosyl ring at position 6 replaced with a sinapoyl moiety. It has a role as a metabolite. It is a glycosyloxyflavone, a dihydroxyflavone, a dimethoxyflavone, a cinnamate ester, a monosaccharide derivative and a D-glucoside. It derives from a trans-sinapic acid and a tricin 7-O-glucoside.	COC1=CC(=CC(=C1O)OC)C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]7[C@H]([C@@H]([C@H](O[C@@H]7O6)CO)O)O)O.COC8=CC(=CC(=C8)OC)/C=C/C(=O)O[C@@H]9[C@H]([C@@H]([C@H](C(O9)CO)O)O)O.COC1=CC(=CC(=C1)OC)/C=C/C(=O)O[C@@H]2[C@H]([C@@H]([C@H](C(O2)CO)O)O)O
132282533	The molecule is an epoxydocosapentaenoic acid with double bonds (7Z,9E,11E,16Z,19Z)-docosapentaenoic acid in which the epoxy group is located at the 13,14-position. An intermediate in the specialised proresolving mediators. It has a role as a human xenobiotic metabolite. It is a conjugate base of a (7Z,9E,11E,16Z,19Z)-13,14-epoxydocosapentaenoate.	CC/C=C\C/C=C\CC1C(O1)C/C=C\C/C=C\C/C=C\CCCCCC(=O)[O-]
56668492	The molecule is a diterpene lactone isolated from the whole plants of Ajuga ciliata. It has a role as a neuroprotective agent and a plant metabolite. It is a diterpene lactone, an acetate ester, a butenolide, a carbobicyclic compound, and a tertiary alcohol. It derives from a tiglic acid.	C/C=C(\C)/C(=O)O[C@@H]1CC[C@]2(CO2)[C@]3([C@H]1[C@@]([C@@H](C[C@@H]3OC(=O)C)C)(C)C[C@@H](C4=CC(=O)OC4)OC(=O)C)COC(=O)C
70678533	The molecule is a heparan sulfate composed of a backbone of repeating beta-D-glucuronosyl-(1->4)-N-sulfonyl-alpha-D-glucosamine units joined by (1->4)-linkages. It has a role as a mouse metabolite. It is a member of heparan sulfates, a member of glucuronic acids and a D-glucopyranuronic acid. It is a conjugate acid of a heparosan-N-sulfate D-glucuronate.	C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)N)O)O[C@H]2[C@@H]([C@H]([C@H]([C@@H](O2)C(=O)O)O)OS(=O)(=O)O)O)O
10988713	The molecule is a tricyclic sesquiterpenoid with hydroxy substituents at positions 1 and 11 and carboxylic acid at position 5. It has a role as a metabolite and a plant metabolite. It is a sesquiterpene, a carbobicyclic compound, a hydroxy monocarboxylic acid, and an alpha,beta-unsaturated monocarboxylic acid. It derives from a pentalenene. It is a conjugate acid of a tricyclic sesquiterpene lactone.	O[C@@H]1C[C@@H]2[C@]13CC(C[C@H]3C=C2C(=O)O)(C)C
71297364	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.	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)O)CO)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
1982	The molecule is a phosphorodithioate that is O,O-diethyl phosphorodithioate S-ester with N-methylformamide. It is an insecticide, acaricide, and nematicide. It is a phosphorodithioate ester, an organothiophosphate ester, and an organothiophosphate insecticide.	CC(=O)NP(=O)(OC)SC
10245190	The molecule is an O-acylcarnitine having decanoyl as the acyl substituent. It has a role as a human metabolite. It is an O-acylcarnitine and a saturated fatty acylcarnitine. It derives from a decanoic acid.	CCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
9543050	The molecule is an unsaturated fatty acyl-CoA that derives from the condensation of the thiol group of coenzyme A with the carboxy group of a trans-4-carboxybut-2-enoic acid. It has a role as a human metabolite and a mouse metabolite. It is an enoyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of a trans-4-carboxybut-2-enoyl-CoA(4-).	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)/C=C/CC(=O)O)O
8028	The molecule is a saturated organic heteromonocyclic parent that has cyclopentane as its base structure, in which one of the methylene groups has been replaced by an oxygen atom. It is an oxane and a cyclic ether.	C1CCOC1
3634	The molecule is an ammonium ion resulting from the protonation of the tertiary amino group of lycanthone. It is a conjugate acid of a hycanthone.	CCN(CC)CCNC1=C2C(=C(C=C1)CO)SC3=CC=CC=C3C2=O
6971058	The molecule is the conjugate base of (R)-3-hydroxybutyric acid. It is a conjugate base of a (R)-3-hydroxybutyric acid. It is an enantiomer of a (S)-3-hydroxybutyrate.	C[C@H](CC(=O)[O-])O
7124	The molecule is a quinolinemonocarboxylic acid that is quinaldic acid in which the keto group at position 4 has been reduced to a hydroxy group. It has a role as a secondary metabolite. It is an enaminone, a quinolinemonocarboxylic acid, and a monohydroxyquinoline.	C1=CC=C2C(=C1)C(=NC=C2)C(=O)O
45266580	The molecule is an acyl-CoA oxoanion that results from the removal of all four protons from the phosphate groups of 4,8-dimethylnonanoyl-CoA. Major species at pH 7.3. It is a multi-methyl-branched fatty acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a 4,8-dimethylnonanoyl-CoA.	CC(C)CCCC(C)CCCC(C)CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O
46878520	The molecule is the anion resulting from the removal of a proton from the carboxylic acid group of 3-(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.	C1=C[C@@H]([C@@H](C(=C1)CCC(=O)[O-])O)O
11705034	The molecule is a dicarboximide consisting of 1,4'-bipiperidine which is substituted at the 1' and 4' positions by 4-(p-fluorophenyl)-4-oxobutyl and carboxamide groups, respectively. It is a dihydrochloride salt of pipamperone with a role as a first generation antipsychotic, a serotonergic antagonist, and a dopaminergic antagonist. It is a monocarboxylic acid amide, an aromatic ketone, an organofluorine compound, a member of bipiperidines, and a tertiary amino compound. It is a conjugate acid of a pipamperone(2+).	C1CCN(CC1)C2(CCN(CC2)CCCC(=O)C3=CC=C(C=C3)F)C(=O)N.Cl.Cl
454202	The molecule is an organic linear alkyl chain compound attached to an organic heteropolycyclic compound that is 1H,1'H-2,2'-biindole in which the nitrogens have undergone a formal oxidative coupling to positions 3 and 6 of hexanoyl(3R)-3-hydroxy-2-methyltetrahydrofuran-3-carboxylate (the 2S,3R 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 1,5-dihydro-2H-pyrrol-2-one. The molecule has a role as an organic compound and a linear alkyl chain compound.	C[C@]12[C@](CCCOC)(C[C@@H](O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)C(=O)OCC
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 (9E)-octadecenoyl respectively. It has a role as a mouse metabolite. It derives from a hexadecanoic acid and an octadecenoic acid.	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCCCCC/C=C\CCCCCCCC
1045	The molecule is a primary aliphatic amine that is propane-1,3-diamine in which one of the hydrogens of the terminal methyl group has been replaced by an amino group. It is a colorless liquid with a pungent odor and may be used as a precursor for the synthesis of other chemicals. It has a role as a mouse metabolite, a Saccharomyces cerevisiae metabolite and a metabolite. It is a member of alkane-alpha,omega-di-amines and a conjugate base of a (1-aminoethyl)ammonium(2+).	C(CCCN)CN
49859737	The molecule is a 3-sn-phosphatidyl L-serine in which the phosphatidyl acyl groups at both positions 1 and 2 are specified as hexadecanoyl (palmitoyl). It is a conjugate base of 1,2-dipalmitoyl-sn-glycero-3-phospho-L-serine, formed by deprotonation of the phosphate OH group at pH 7.3. It has a role as a mouse metabolite and derives from a hexadecanoic acid.	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@@H](C(=O)[O-])[NH3+])OC(=O)CCCCCCCCCCCCCCC
56928103	The molecule is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of malonyl-CoA methyl ester; major species at pH 7.3. It is a conjugate base of a malonyl-CoA methyl ester.	CC(=O)OC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
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)-D-xylo-hexopyranuronosyl, 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-D-xylo-hexopyranuronosyl, and 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages. Sequence: DHexA-GlcNSO3-HexA(2SO4)-GlcNSO3-HexA-GlcNSO3-HexA-GlcNSO3. It is a heparin octasaccharide, an oligosaccharide sulfate and an amino octasaccharide.	C1=C(O[C@H]([C@@H]([C@H]1O)O)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)NS(=O)(=O)O)O[C@H]3[C@@H]([C@H](C(OC3C(=O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)NS(=O)(=O)O)O[C@H]5[C@@H]([C@H](C(OC5C(=O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)NS(=O)(=O)O)O[C@@H]7[C@@H]([C@H](C(OC7C(=O)O)O[C@@H]8[C@H](O[C@@H]([C@@H]([C@H]8O)NS(=O)(=O)O)O)CO)OS(=O)(=O)O)O)CO)OS(=O)(=O)O)O)CO)C(=O)O
4771	The molecule is a tertiary amine consisting of a phenyl ring attached to a 2-methyl-1-propanamine. It is a member of the phenethylamines and has an ethyl bridge connecting the amine and the phenyl groups.	CC(C1=CC=CC=C1)N
9547172	The molecule is a 1-acyl-2-oleoyl-sn-glycerol-3-phosphate(2-) in which the 1-acyl group is also oleoyl. It is a 1-acyl-2-oleoyl-sn-glycero-3-phosphate and a dioleoyl phosphatidic acid. It is a conjugate acid of a 1,2-dioleoyl-sn-glycero-3-phosphate(2-).	CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCC/C=C\CCCCCCCC
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.	CCN\1C2=CC=CC=C2O/C1=C/C=C/C=C/C3=[N+](C4=CC=CC=C4O3)CC.[I-]
71464685	The molecule is a tripeptide composed of L-phenylalanine, L-leucine and L-aspartic acid joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-phenylalanine, a L-leucine and a L-aspartic acid.	C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)O)N
11099168	The molecule is a sphingoid base that is sphinganine with additional hydroxy substituents at positions 1 and 3. It is an amino alcohol, a triol, and a C20-sphingoid. It derives from sphinganine and has roles as a plant metabolite and mouse metabolite. It is a conjugate base of a eicosaphytosphingosine(1+).	CCCCCCCCCCCCCC[C@H]([C@@H]([C@H](CO)N)O)O
118634407	The molecule is an organic sulfonamide compound and an anilide, which consists of a sulfanilamide moiety condensed with a substituted aniline group. It has a role as a histone deacetylase inhibitor and an antineoplastic agent. It is a secondary sulfonamide, an anilide, a member of benzamides and a member of fluorobenzenes.	CC1=CC=CC=C1OC[C@H](NC(=O)CN2C=CS2)C(=O)N(CC3=CC=CO3)CC4=CC=CS4
4205	The molecule is a benzazepine metabolite resulting from demethylation of the antidpressant, mirtazapine. It has a role as a human xenobiotic metabolite, an alpha-adrenergic antagonist, an anxiolytic drug, a H1-receptor antagonist, a histamine antagonist and a serotonergic antagonist. It is a tetracyclic antidepressant and a benzazepine.	C1CN2C(CN1)C3=CC=CC=C3CC4=C2N=CC=C4
16061140	The molecule is a hydroxydocosahexaenoic acid that is (4Z,7E,9E,11Z,13E,15E,19Z)-docosa-4,7,9,11,13,15,19-hexaenoic acid carrying an epoxy group at position 7S and a hydroxy group at position 17R. It is a metabolite of docosahexaenoic acid, and serves as a precursor to D-resolvins. It has a role as a metabolite. It is a hydroxydocosahexaenoic acid and an epoxy fatty acid.	CC/C=C\C[C@@H]1/C(=C\C=C/C/C=C\C/C=C\C/C=C\C[C@H](CCC(=O)O)O)/O1
11966128	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-).	CC(CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)N
18529	The molecule is a fully halogenated (brominated) polycyclic aromatic hydrocarbon that is cyclohexane containing multiple bromine substituents. It is a polyhalogenated compound, a bromo-organic compound, and a polycyclic aromatic hydrocarbon.	C1(C(C(C(C(C(C(C(C(C(C(C1Br)Br)Br)Br)Br)Br)H)H)H)H)H
135398618	The molecule is a nucleoside triphosphate(4-) obtained by global deprotonation of the triphosphate OH groups of GTP; major species present at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a GTP(3-).	C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])[O-])O)O)N=C(NC2=O)N
127601	The molecule is a bile acid found in the bile of bears (Ursidae) as a conjugate with taurine. Used therapeutically, it prevents the synthesis and absorption of cholesterol and can lead to the dissolution of gallstones. 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 an ursodeoxycholate.	C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@@H](C4)O)C)O)C
5003059	The molecule is an organosulfate oxoanion that is the conjugate base of decyl hydrogen sulfate. It has a role as a Daphnia pulex metabolite and a kairomone. It is a conjugate base of a decyl hydrogen sulfate.	CCCCCCCCCCOS(=O)(=O)[O-]
70788954	The molecule is an optically active form of monosodium glutamate having D-configuration. It contains a D-glutamate(1-). It is an enantiomer of a monosodium L-glutamate.	C(CC(=O)[O-])[C@@H](C(=O)[O-])[NH3+].[Na+]
6432223	The molecule is a bicyclic compound, with (3R,6R) configuration, having a methyl on the double bond, a cyclopropane connected to an isobutenyl group at position 3, and a terminal chain consisting of carbonyl group. It has a role as a metabolite.	[C@@H]1([C@H](CCC1C(C)=O)C=C)C
177338	The molecule is a monohydroxyquinoline that is quinoline substituted by hydroxy groups at positions 5 and 8. It has a role as an iron chelator and a metabolite. It is a member of monohydroxyquinolines and a phenol.	C1=CC2=C(C=C1O)NC(=CC2=O)O
2801	The molecule is an ammonium ion resulting from the protonation of the dimethyl-substituted amino group of clomipramine. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a clomipramine.	CN(C)CCCN1C2=CC=CC=C2CCC3=C1C=C(C=C3)Cl
70698381	The molecule is a cyclic heptapeptide antibiotic obtained from the bacterium Streptomyces orientalis. Its structure comprises seven amino acids, including a unique hydrophobic, unsaturated amino acid, actinolactic acid. It forms an antiparallel beta-sheet with the unsaturated lactone ring at one end. Actinomycin D binds the minor groove of double-stranded DNA with high affinity, intercalating its phenoxazine ring system between the base pairs and disrupting the DNA structure. It is used as an antineoplastic agent in the treatment of various cancers and as an antibacterial agent. It has a role as an antimicrobial agent, an antineoplastic agent, a bacterial metabolite, a DNA intercalator, and a L-cysteine derivative.	C[C@@H]1C(=O)N[C@@H](C(=O)NC[C@@H](CS[C@@H]([C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N/C=C\S[C@H](C(=O)N[C@H](CCCCN)C(=O)NC(=C)C(=O)N[C@@H](CCCCN)C(=O)O)C)CC(C)C)C)CC2=CC=CC=C2)CS[C@H](C(=O)NC(=C)C(=O)N1[C@H](CSC)C)N)CS[C@@H](C(=O)NC[C@H](C(=O)NC[C@@H]3CCCCC3C(=O)NC(=C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)CCCCN)C(=O)N[C@H](CCCCN)C(=O)NC(=C)C(=O)N4CCC[C@H]4C(=O)NC(=C)C(=O)NC(=C)C(=O)N)N)CC5=CC=CC=C5)C(C)C)CCC(=O)O
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 [NAD(P)H dehydrogenase (quinone)] inhibitor, an EC 1.8.1.9 (thioredoxin reductase) inhibitor and an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor. It is a polyphenol, a beta-diketone, an enone, a diarylheptanoid and an aromatic ether. It derives from a ferulic acid.	CC1=CC(=C(C=C1)CCC(=O)CC(=O)/C=C/C2=CC(=C(C=C2)O)O)O
16078994	The molecule is a 1,2-diacyl-sn-glycerol 3-(dihydrogen sulfonate) in which the 1-acyl group is oleoyl and the 2-acyl group is hydrogen. It is a conjugate acid of a 1-oleoyl-sn-glycero-3-(dihydrogen sulfonate)(2-).	CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](C)COP(=S)(O)O
122391349	The molecule is a epoxydocosatetraenoic acid obtained by formal epoxidation across the 10,11-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,16Z,19Z)-10,11-epoxydocosatetraenoate.	CC/C=C\C/C=C\C/C=C\C/C=C\CC1C(O1)CCCCCC(=O)O
72205182	The molecule is a hydroxydocosapentaenoate that is the conjugate base of (4Z,7Z,10Z,12E,14S,16Z)-14-hydroxydocosapentaenoic 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)-14-hydroxydocosapentaenoic acid.	CCCCC/C=C\C[C@@H](/C=C/C=C\C/C=C\C/C=C\CCC(=O)O)O
782	The molecule is a cyclic imide formed by one ethyl carbamate and a 2-methylpropanoyl group at the 3- and 1-positions of the five-membered ring, respectively. It is a monocarboxylic acid ester, a cyclic imide, and an enamide.	C(CC(=O)O)C1C(=O)NC(=O)N1
25183872	The molecule is a phenylalanine derivative that is L-phenylalanine in which the carboxy group has been converted to the corresponding amide. It is a member of benzamides, an organochlorine compound and an L-phenylalanine derivative. It has a role as a xenobiotic, an environmental contaminant and an angiotensin-converting enzyme inhibitor.	CC(C)C[C@H](N)B(O)O.C1=CC(=CC(=C1Cl)C(=O)NCC(=O)O)Cl
5284566	The molecule is a tetracyclic triterpenoid consisting of a cyclohexane fused to a piperidine ring, which in turn is fused to a 1,2,4-triazolopyridine. It has a role as an immunosuppressive agent and an antineoplastic agent. It is a member of piperidines, a triazole, and a tetracyclic triterpenoid.	CN1CC[C@@H]2C[C@H](N2C1)N(CC3=NN(C4=CC=CC=C43)C(=O)C)C
3077216	The molecule is an organofluorine compound, a phosphinamidate and a member of morpholines. It has a role as a nonionic surfactant.	C1COCCN1P(=O)(N2CCOCC2)OCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
441730	The molecule is a diterpenoid alkaloid with an aconitane skeleton featuring multiple substituents. It has roles as a plant metabolite and an anesthetic agent. It is a carboxylic ester, a ketone, a dicarboxylic acid monoamide, a tertiary amino compound, a diterpenoid, and derives from a hydride of an aconitane.	CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5C6=O)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)C[C@@H](C8=O)C
3731	The molecule is a monocarboxylic acid amide that consists of N-(2,3-dihydroxypropyl)isophthalamide bearing three iodo substituents at positions 2, 4 and 6, and an acetyl group at position 5. It has a role as a radioopaque medium, a xenobiotic, and an environmental contaminant. It is an organoiodine compound and a monocarboxylic acid amide. It derives from an isophthalamide and a glycerol.	CC(=O)N(C)C1=C(C(=C(C(=C1I)C(=O)NCC(=O)NC2=C(C(=C(C(=C2I)C(=O)N(C)C)I)C(=O)NCCO)I)I)C(=O)NC)I
440432	The molecule is conjugate base of (1S,4S)-4-hydroxy-3-oxocyclohexane-1-carboxylic acid. It is a hydroxy monocarboxylic acid anion and a 3-oxo monocarboxylic acid anion. It is a conjugate base of a (1S,4S)-4-hydroxy-3-oxocyclohexane-1-carboxylic acid.	C1C[C@@H](C(=O)C[C@H]1C(=O)O)O
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 base of a pantetheine 4'-phosphate.	CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O
9856996	The molecule is the L-enantiomer of 6'-bromotryptophan. It is a bromoindole and a tryptophan derivative. It has a role as a bacterial metabolite, a plant metabolite, and a mouse metabolite. It is a bromoindole and a non-proteinogenic L-alpha-amino acid. It is a conjugate base of a L-6'-bromotryptophanium. It is a tautomer of a L-6'-bromotryptophan zwitterion.	C1=CC2=C(C=C1Br)NC=C2C[C@@H](C(=O)O)N
167489	The molecule is a disaccharide phosphate consisting of two monosaccharide units joined by a glycosidic bond and having a phosphate group at the 1-position of the first monosaccharide unit. It is involved in various metabolic processes and has a role as a metabolite.	C([C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)O)OP(=O)(O)O)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)O)O)O)O)O
122164848	The molecule is a leukotriene anion that is the conjugate base of 12,20-dioxoleukotriene B4, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a leukotriene anion, a hydroxy monocarboxylic acid anion, a polyunsaturated fatty acid anion and an omega-oxo fatty acid anion. It is a conjugate base of a 12,20-dioxoleukotriene B4.	C(CC/C=C\CC(=O)/C=C/C=C/C=C\[C@H](CCCC(=O)O)O)CCO
9882094	The molecule is a primary fatty amide resulting from the formal condensation of the carboxy group of all-cis-icosa-6,9,12-trienoic acid with ammonia. It has a role as a human metabolite and derives from an all-cis-icosa-6,9,12-trienoic acid.	CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)N
24798687	The molecule is a cystine zwitterion. It is formed by the oxidation of two cysteine molecules linked via a disulfide bond, with each alpha-amino group protonated and each alpha-carboxylate group deprotonated. This amino acid zwitterion is commonly found in protein structures where disulfide bonds play a crucial role in protein folding and stability. It is a tautomer of cystine.	C(C(C(=O)[O-])N)SSCC(C(=O)[O-])N
54900	The molecule is a 1-benzothiophene compound that is raloxifene hydrochloride. It is a hydrochloride salt of raloxifene and has a role as a bone density conservation agent, an estrogen receptor modulator, and an estrogen antagonist. The compound is a member of phenols, an aromatic ketone, a member of 1-benzothiophenes, and an N-oxyethylpiperidine.	C1CCN(CC1)CCOC2=CC=C(C=C2)C(=O)C3=C(SC4=C3C=CC(=C4)O)C5=CC=C(C=C5)O.Cl
14016228	The molecule is a steroid glucuronide anion that is the conjugate base of 2-hydroxy-17beta-estradiol 2-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion, a beta-D-glucosiduronate and a monocarboxylic acid anion. It is a conjugate base of a 2-hydroxy-17beta-estradiol 2-O-(beta-D-glucuronide).	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=C(C=C34)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O
135402057	The molecule is a nitroso compound that is triazane in which the nitrogen at position 1 is substituted by a 2-amino-2-methylpropyl group and a 3-aminopropyl group, that at position 2 is substituted by a hydroxy group, and that at position 3 is substituted by an oxo group. It has a role as a nitric oxide donor. It is a tertiary amino compound and a nitroso compound. It is a conjugate acid of a NONOate(1-).	CC(C)N(CCN)/[N+](=N/O)/[O-]
441157	The molecule is 1-hydroxy-4-methylcyclohexa-2,5-dienecarboxylic acid. It has a carboxylic acid group and two hydroxyl groups attached to a methyl-substituted cyclohexadiene ring. It can act as a conjugate acid or base in chemical reactions.	CC1=C(C(=C(C(=C1)O)C(=O)O)O)O
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.	COC1=C(C(=C(C(=C1)C2=CC(=C(C=C2)O)O)OC)O)C3=CC=C(C=C3)O
702	The molecule is an aliphatic primary alcohol that is ethanol in which one of the hydrogen atoms is replaced by a methyl group. It has a role as a solvent, a fuel, and a biological metabolite. It is a primary alcohol and a hydrocarbon derivative.	CCO
53480667	The molecule is a 2-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as octadecanoyl (stearoyl). It has a role as a mouse metabolite. It is a lysophosphatidylethanolamine 18:0 and a 2-acyl-sn-glycero-3-phosphoethanolamine. It derives from an octadecanoic acid. It is a tautomer of a 2-octadecanoyl-sn-glycero-3-phosphoethanolamine zwitterion.	CCCCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP(=O)(O)OCCN
91666321	The molecule is a teicoplanin A2 that has octadecenoyl as the variable N-acyl group. It has a role as a bacterial metabolite.	CCCC/C=C\CCCC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC2=C3C=C4C=C2OC5=C(C=C(C=C5)[C@H]([C@H]6C(=O)N[C@@H](C7=C(C(=CC(=C7)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C9=C(C=CC(=C9)[C@H](C(=O)N6)NC(=O)[C@@H]4NC(=O)[C@@H]1C2=CC(=CC(=C2)OC2=C(C=CC(=C2)[C@H](C(=O)N[C@H](CC2=CC(=C(O3)C=C2)Cl)C(=O)N1)N)O)O)O)C(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)Cl)CO)O)O
19081934	The molecule is a hydrochloride resulting from the reaction of the corresponding 3,5-dimethoxybenzyl derivative of N-(2-{4-[3-(4-amino-5-chloro-2-hydroxyphenyl)-3-oxopropyl]piperidin-1-yl}ethyl)methanesulfonamide with hydrochloric acid. It is an anilide, an aromatic ether, a sulfonamide, and a member of monochlorobenzenes. It has a role as a serotonergic antagonist and a hydrochloride salt.	COC1=CC(=CC(=C1)COC2=CC(=C(C=C2C(=O)CCC3CCN(CC3)CCNS(=O)(=O)C)Cl)N)OC.Cl
49859576	The molecule is a trihydroxyflavanone derivative, with hydroxy groups located at the 5-, 7-, and 3'-positions, and an additional methoxy group at the 4'-position. The molecule is a monomethoxyflavanone, a trihydroxyflavanone, and a member of the 3'-hydroxyflavanones and 4'-methoxyflavanones families. It is a conjugate base of a hesperetin(1-), and it derives from a (2S)-flavanone.	C1=C(C=C(C(=C1)OC)OC)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)[O-]
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 4-chlorophenyl group. It is a member of acetamides, a monochlorobenzene, and a member of phenylureas.	CC1=CC=C(C=C1)NC(=O)N(C)C
16888	The molecule is the iminium ion derived from Fast green FCF (the trisodium salt). It has a role as a histological dye, a fluorochrome, and a food coloring. It is a conjugate acid of Fast green FCF(3-).	CCN(CC1=CC(=CC=C1)S(=O)(=O)O)C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)O)C=C3)C5=C(C=C(C=C5)O)S(=O)(=O)O
5312	The molecule is a 1,5-dioxo monocarboxylic acid that is pentanoic acid with the two oxo groups at the 2- and 4-positions. It has a role as a metabolite. It derives from a pentanoic acid.	CCCC(=O)CC(=O)CC(=O)O
44073	The molecule is a nitrobenzoic acid that features a 2-chloro-4-(trifluoromethyl)phenyl group at position 5 and a carboxy group at position 4. It is an aromatic ether, an organofluorine compound, a monohydroxybenzoic acid, a chlorobenzene, and a C-nitro compound. It derives from a benzoic acid and a nitrobenzenol.	C1=CC(=CC(=C1C(F)(F)F)Cl)OC2=CC(=CC=C2C(=O)O)[N+](=O)[O-]
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-).	C1[C@@H]([C@H]([C@@H](O[C@@]1(C(=O)[O-])O)[C@@H]([C@@H](COP(=O)(O)O)O)O)O)O
91754	The molecule is a thiourea wherein the hydrogen is substituted with a 4-(chloro-6-oxothieno[2,3-b][1,2]thiazin-2-yl)methyl-1-(4-tert-butylphenyl) moiety. It is a thiourea, a thienothiazine, and an organochlorine compound. It has a role as an antihypertensive agent.	C1=CC(=CC=C1C(=O)N2C=CC(=NC2=O)Cl)Cl
92136120	The molecule is an anionic ganglioside obtained by deprotonation of the neuraminosyl carboxy groups of ganglioside GT1b (d18:1/C18:0); major species at pH 7.3. It is an anionic ganglioside and 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(3-). It is a conjugate base of a ganglioside GT1b.	CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O[C@@]6(C[C@@H]([C@H]([C@@H](O6)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)[O-])O)NC(=O)C)O)C(=O)[O-])O)NC(=O)C)O[C@@]7(C[C@@H]([C@H]([C@@H](O7)[C@@H]([C@@H](CO)O[C@@]8(C[C@@H]([C@H]([C@@H](O8)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)[O-])O)NC(=O)C)O)C(=O)[O-])O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O
24892782	The molecule is a purine ribonucleoside 5'-diphosphate that is ADP substituted at position N-6 by a (2E)-4-hydroxy-3-methylbut-2-en-1-yl group. It has a role as a plant metabolite. It is a N-glycosylzeatin, an adenosine 5'-phosphate and a purine ribonucleoside 5'-diphosphate. It derives from an ADP. It is a conjugate acid of a 9-ribosyl-trans-zeatin 5'-diphosphate(3-).	C/C(=C\CNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)/CO
44298592	The molecule is a dipeptide obtained by formal condensation of the carboxy group of L-isoleucine with the amino group of L-aspartic acid. It has a role as a metabolite. It derives from a L-isoleucine and a L-aspartic acid.	CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)N
45480632	The molecule is a polycyclic ether comprising a linear sequence of sequence of six trans-fused six-, seven- and eight-membered oxacycles. It has a role as a hapten. It is a polycyclic ether and a cyclic acetal.	C1C=C[C@@H]2[C@@H](O1)C[C@@H]3[C@@H](O2)CC[C@@H]4[C@@H](O3)C[C@@H]5[C@@H](O4)[C@H]([C@@H]6[C@@H](O5)CC[C@@H](O6)C)O
3776	The molecule is a secondary alcohol that is propane substituted at position 2 by a hydroxy group. It has a role as a polar aprotic solvent, a metabolite, and a mouse metabolite. It is a secondary alcohol and a propanol.	CC(CO)C
20841634	The molecule is a transition metal complex containing a hexachlororuthenate(IV) anion in which the ruthenium(IV) atom is coordinated by six chlorine atoms. It is an organohalogen compound and a rare example of a salt containing a metal atom with a -2 oxidation state.	Cl[Ru-2](Cl)(Cl)(Cl)(Cl)Cl
72193722	The molecule is an acyl-CoA oxoanion that is the pentaanion of octanedioyl-CoA, arising from deprotonation of the phosphate, diphosphate and carboxylic acid OH groups. It is a conjugate base of an octanedioyl-CoA.	CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)CCCCCCCC(=O)[O-])O
6432426	The molecule is an ester derivative formed by the tetraacetylation of beta-D-galactose. It is a monosaccharide derivative and a tetra-ester with four acetyl groups present on the sugar ring. It is also an acetate ester and a beta-D-galactoside.	CC(=O)O[C@H]1[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@@H]1OC(=O)C
6917096	The molecule is an aromatic ketone that is phloroglucinol in which two of the hydrogens attached to the benzene ring have been replaced by a hexanoyl group. It has a role as a plant metabolite. It is a benzenetriol, an aromatic ketone, and a member of hexanoids. It is a conjugate acid of a hexanoate anion.	CCCCCC(=O)C1=C(C(=C(C=C1O)O)O)O
10177989	The molecule is an amino disaccharide composed of D-galactose and 2-acetamido-2-deoxy-alpha-D-glucopyranosyl residues in (alpha-1->3) linkage. It is an amino disaccharide, a glucosamine oligosaccharide and a glycosylglucose derivative. It derives from a N-acetyl-alpha-D-glucosamine and an alpha-D-galactose.	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O
53861142	The molecule is a dipeptide composed of two amino acids, glutamic acid and serine, joined by a peptide linkage. It has a role as a human metabolite. It derives from a glutamic acid and a serine.	C[C@H](O)[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N
21579664	The molecule is a member of the class of coumarins that is derived from a coumarin substituted by a tert-butyl group at position 4 and methoxy groups at positions 2 and 9. It has a role as a plant metabolite. It is an aromatic ether and a member of coumarins. It derives from a coumarin.	COC1=C(C(=C2C(=C1)C=CC(=O)O2)OC)OCOC(=O)C=C(C)C
25273143	The molecule is an L-alpha-amino acid zwitterion that is a methylated derivative of L-m-tyrosine in which a proton has been transferred from the carboxy group to the amino group and a methoxy group is attached to the phenyl ring at the C-4 position. It is an enantiomer of D-m-tyrosine and a tautomer of a L-m-tyrosine. It derives from an L-m-tyrosine.	COC1=CC(=C(C=C1CC[C@@H](C(=O)[O-])[NH3+])O)O
16212222	The molecule is a monocarboxylic acid that is oxoacetic acid substituted by a phenyl(propan-2-yl)amino group at position 2. It is a metabolite of the herbicide propachlor. It has a role as a marine xenobiotic metabolite. It is an anilide and a monocarboxylic acid.	CC(C)N(C1=CC=C(C=C1)F)C(=O)C(=O)O
9548841	The molecule is a cyclic thioether containing a saturated 5-membered ring with a sulfur and nitrogen atom. It is fused to a saturated 6-membered ring with one nitrogen atom. The molecule also contains a carbonyl group and has a chiral center at the fused carbon atom.	C1C=CC2[C@@H]1C(=O)CN3CC2S3
53465644	The molecule is a diterpene lactone isolated from the whole plants of Ajuga ciliata. It has a role as a plant metabolite. It is a diterpene lactone, a butenolide, an organic heterotricyclic compound, a diol and an acetate ester.	C[C@@H]1C[C@@H]([C@@]2([C@H]([C@@]1(C)C[C@@H](C3=CC(=O)OC3)OC(=O)C)C[C@@H](CC[C@]24CO4)OC(=O)C)COC(=O)C
72287	The molecule 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, and the phenothiazine tricycle carries a methoxy group at position 2'. It has a role as a dopamine antagonist and an antipsychotic agent. It is a tertiary amine, an organochlorine compound and a member of phenothiazines.	COC1=CC=CC2=C1SC3=C(C2)C=CC=C3NCC(C)C(C)N(C)C
49867691	The molecule is a cyclic dipeptide composed of L-threonine and L-proline residues. It has a role as a metabolite. It derives from a L-threonine and a L-proline. The structure features a 3,5-dihydro-5-oxo-2h-pyrrol-2-yl group.	C1CC(C(=O)N(C1)CC(C(=O)O)O)O
135398584	The molecule is a guanosine 5'-tetraphosphate(4-) compound obtained by global deprotonation of the four phosphate OH groups of P(1),P(4)-bis(5'-guanosyl) tetraphosphate; major species present at pH 7.3. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a guanosine 5'-phosphate. It is a conjugate base of a P(1),P(4)-bis(5'-guanosyl) tetraphosphate(3-).	C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C5N=C(NC6=O)N)O)O)O)O)N=C(NC2=O)N
16211385	The molecule is an organic iodide salt and a member of benzothiazoles. It has a role as a fluorochrome and an anthelminthic drug. It contains a dithiazanine.	CCN1/C(=C/C=C/C2=[N+](C3=CC=CC=C3C=C2)CC)/C=CC4=CC=CC=C41
71306331	The molecule is a stilbenoid isolated from the stems of Kobresia nepalensis and has been shown to exhibit inhibitory activity against topoisomerase II. It has a role as a metabolite and an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor. It is a stilbenoid, a polyphenol and a member of 1-benzofurans.	C1=CC(=CC=C1[C@@H]2[C@H]([C@H]([C@H](O2)C3=CC=C(C=C3)O)C4=CC5=C(C=C4O)O[C@H]([C@@H]5C6=CC(=CC(=C6)O)O)C7=CC=C(C=C7)O)C8=CC(=CC(=C8)O)O)O
22174003	The molecule is a straight-chain saturated fatty acid anion that is the conjugate base of arachidic acid, arising from deprotonation of the carboxylic acid group. It has a role as a plant metabolite and a human metabolite. It is a long-chain fatty acid anion, a straight-chain saturated fatty acid anion, a 2-saturated fatty acid anion and an omega-methyl fatty acid anion. It is a conjugate base of an eicosanoic acid.	CCCCCCCCCCCCCCCCCCCCCCCCC(=O)[O-]
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.	CC(=CCC1=C(C=CC(=C1O)[C@H]2CC3=C(C=C(C(=C3OC)CC=C(C)C)O)OC2)OC)C
16954	The molecule is an organic compound featuring a thiazole core with a dimethylamino phenyl group and a methyl substituent attached to it. It is widely used for visualizing and quantifying the presence of amyloids, both in vitro and in vivo. It has a role as a fluorochrome and a histological dye. The cation is similar to thioflavin T but lacks the charge balance.	C1=CC=C(C=C1)C2=NC3=C(S2)C=CC(=C3C)[N+](C)C
439864	The molecule is a 1,2-dihydroxymethylethyl delta-lactone that is oxane-2,5-dione substituted by methyl groups at positions 3 and 6. It has a role as a plant metabolite.	CC1(C)C[C@H](O1)C(=O)C
80698	The molecule is a naphthalenesulfonic acid that is 3-(phenyldiazenyl)naphthalene-2,7-disulfonic acid carrying additional phenyldiazenyl, hydroxy, and acetamido substituents at positions 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.	CC(=O)NC1=CC=C(C=C1S(=O)(=O)O)N=NC2=C(C=CC3=C2C(=C(C=C3)N)S(=O)(=O)O)O
70680288	The molecule is a long-chain fatty acyl-CoA(4-) oxanion arising from deprotonation of the phosphate and diphosphate OH groups of isohexadecanoyl-CoA; major species at pH 7.3. It is a long-chain fatty acyl-CoA(4-) and a saturated fatty acyl-CoA(4-). It is a conjugate base of an isohexadecanoyl-CoA.	CC(C)CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O
5460972	The molecule is the L-enantiomer of cysteinate(2-). It has a role as a fundamental metabolite. It is a conjugate base of a L-cysteinate(1-). It is an enantiomer of a D-cysteinate(2-).	C([C@@H](C(=O)[O-])N)[S-]
12775252	The molecule is an amino trisaccharide that is 2-acetamido-2-deoxy-alpha-D-glucopyranose in which the hydroxy groups at positions 4 and 6 have been converted into the corresponding 2-acetamido-2-deoxy-alpha-D-glucopyranosy and beta-L-fucopyranosyl derivatives, respectively. It is an amino trisaccharide, a member of acetamides and a glucosamine oligosaccharide.	C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)NC(=O)C)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O)O)O
56600471	The molecule is a biflavonoid compound consisting of two flavanone units connected via a single bond between positions C-3 and C-8. It has a role as a topoisomerase II inhibitor, an anti-angiogenic agent, and an anti-inflammatory agent. It is part of the biflavonoids. It has an atropisomeric double bond configuration at C-2 and C-3, and stereoisomers at the chiral centers C-3, C-3', and C-4'.	C1CCC2=C(C1O)C(=O)C3=C(C2)CCCC4=C3C(=O)C5(CC4O)CCC5
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.	CC(C)C1=C([C@@H]2[C@@](CCC(C2(CC1)C)C)(C)C)C
20279	The molecule is a purine 2'-deoxyribonucleoside having 2-chloroadenine as the nucleobase. It has a role as a nucleoside analog and an antiviral agent. It is a purine 2'-deoxyribonucleoside and a member of adenosines. It derives from a 2'-deoxy-beta-D-ribose and a 2-chloroadenine.	C1=NC(=C2N=CN([C@H]3C[C@@H](CO)O3)C2=C1Cl)N
44567046	The molecule is a methoxyflavanone with hydroxy and methoxy groups at positions 7, 4', 6', and 3', and two additional methoxy substituents at positions 5 and 8. It is a hydroxyflavanone, a dimethoxyflavanone, and a methoxybenzenes derivative. It is a plant metabolite and derives from a flavanone.	COC1=C(C=C(C=C1[C@@H]2CCC3=C(O2)C(=C(C=C3)OC)OC)OC)O
53262277	The molecule is the conjugate base of L-ascorbic acid, with the hydrogen atom removed from the 3-hydroxy group. The ascorbate anion is a water-soluble antioxidant, vitamin C, and reducing agent, playing vital roles in cell metabolism and protection against oxidative stress. It is a L-ascorbate and a member of the class of furanone-O derivatives.	C([C@@H]([C@@H]1C(=O)C(=C(O1)[O-])O)O)O
5280889	The molecule is a prostaglandin carboxylic acid that is the conjugate acid of 6-oxoprostaglandin E1, obtained by protonation of the carboxy group; it is a derivative of 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.	CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CC(=O)CCCCCCC(=O)O)O)O
3083779	The molecule is a methyl-branched fatty acid that is octadecanoic acid (stearic acid) substituted by a methyl group at position 17. It is a branched-chain saturated fatty acid, a long-chain fatty acid, and a methyl-branched fatty acid. It derives from an octadecanoic acid.	CC(C)CCCCCCCCCCCCCCCC(=O)O
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.	C1C(=C(C(=O)O1)C2=CC=C(C=C2)O)CC3=CC(=C(C=C3)O)O
5281797	The molecule is a member of the class of 7-hydroxyisoflavones that is 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.	CC(=CCC1=C(C=CC(=C1O)C2=COC3=CC(=CC(=C3C2=O)O)O)O)C
23615571	The molecule is dianion of xylitol 5-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It derives from a xylitol. It is a conjugate base of a xylitol 5-phosphate.	C([C@@H]([C@H]([C@@H]([C@@H](COP(=O)([O-])[O-])O)O)O)O)O
953	The molecule is the L-enantiomer of O-phosphohomoserine. It has a role as an Escherichia coli metabolite. It is a conjugate acid of an O-phosphonato-L-homoserine(2-).	C(CO)C(C(=O)O)NOP(=O)(O)O
8292	The molecule is an organophosphorothionate ester and an organic thiophosphate. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and an agrochemical. It derives from a 4-methylthiophenol and exhibits insecticidal properties.	CCCSP(=S)(OCC)OC1=CC=C(C=C1)S(=O)C
10045178	The molecule is a benzoate ester resulting from the condensation of the carboxy group of 3,5-dimethoxybenzoic acid with the hydroxy group of 2,4-dihydroxybenzyl alcohol. It is a phenol, a member of benzoic acids, and a benzoate ester. It has a role as a plant metabolite and a substrate in many chemical reactions.	COC(=O)C1=CC(=C(C=C1O)C(=O)OCC(=O)C2=CC(=C(C(=C2)OC)O)OC)O)O
53355896	The molecule is an azaphilone derivative bearing a chloro group at position 5, a methyl group at position 6a, a 3-methylpent-1-enyl group at position 3, and a carbonyl group at position 9, which is further linked to a 2-methylpropane-1,2-diol moiety. This molecule has a gamma-lactone ring and has been isolated from Chaetomium globosum. It has a role as a Chaetomium metabolite. This molecule is an azaphilone, a secondary alcohol, a beta-hydroxy ketone, a gamma-lactone, an enone, an organochlorine compound, and an organic heterotricyclic compound.	CC[C@H](C)/C=C/C1=CC2=C(C(=O)[C@@]3(C(=C(C(=O)O3)C(=O)[C@@H](C)C)C2=CO1)C)Cl
70680264	The molecule is a steroid glycoside isolated from Cynanchum spp. It 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, an aromatase inhibitor ligand, and a steroid saponin. It contains a cinnamate ester, a methyl ketone, a deoxy hexoside, and a steroid ester. It derives from a hydride of a pregnane.	C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4C[C@H]([C@@]5([C@@](CC[C@@]5([C@@]4(CC=C3C2)O)O)(C(=O)C)O)C)OC(=O)C/C=C(/C)C)C)O)O
135903081	The molecule is an organic trisodium salt containing a C3 cyanine-type compound having indoleinine and dihydropyrano[3,2-g]quinoline groups at either end. It has a role as a fluorochrome.	CC1=CC(N(C2=CC3=C(C=C12)/C(=C/C=C/C4=[N+](C5=C(C4(C)C)C=C(C=C5)CS(=O)(=O)[O-])CCCS(=O)(=O)[O-])/C=C(O3)C6=CC=CC=C6)CCCS(=O)(=O)[O-])(C)C.[Na+].[Na+].[Na+]
9543859	The molecule is a 1,2-diacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as octadecanoyl and (7Z,10Z,13Z,16Z)-docosatetraenoyl respectively. It has a role as a mouse metabolite. It derives from an all-cis-docosa-7,10,13,16-tetraenoic acid and an octadecanoic acid.	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
18134	The molecule is a sulfonamide that is 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.	CCN(CC(=O)O)S(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
14841119	The molecule is a member of the class of 7-hydroxyisoflavones that is 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, an antioxidant, and an antifungal agent. It derives from an isoflavone.	CC(C)=CCC1=CC(=CC=C1)C2=COC3=C(C2=O)C=CC(=C3)O
1549061	The molecule is a tetracycline core that is the monocyclic dimethylamine congener of 2,2-dimethyltetracycline, and is also known as 6-demethyl-6-deoxytetracycline. It has a role as an antibacterial drug and a protein synthesis inhibitor. It is an enone, a ketone and a tetracycline.	C1C(=O)N(C(=O)CC1(C)C)C2=CC(=CC(=C2)Cl)Cl
11010621	The molecule is a dipeptide derived from pyroglutamic acid and glutamine, composed of a pyrrolidone ring and an amide bond. It has roles as a human metabolite and a molecular messenger.	C1CC(=O)N([C@@H](CCC(=O)N)C(=O)O)C(=O)N1
53239763	The molecule is an enoate ester that results from the condensation of the carboxylic acid group of 2-trans-abscisic acid with the anomeric hydroxy group of D-glucopyranose. It has a role as a plant metabolite. It is an enoate ester, an O-acyl carbohydrate and a glucoside. It derives from a 2-trans-abscisic acid and a D-glucopyranose.	CC1=CC(=O)CC([C@]1(/C=C/C(=C\C(=O)OC2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)/C)O)(C)C
5355054	The molecule is a purine nucleobase that is adenine in which the amino group at position 6 is replaced by an oxo group. It has a role as an antineoplastic agent and a Escherichia coli metabolite. It is a member of oxopurines and purine nucleobases. It derives from an adenine.	C1=NC2=C(N1)C(=O)C(=NC=N2)N
5517	The molecule is a 7-(3-aminopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid that is a racemate of tosufloxacin. It is a conjugate base of tosufloxacin(1+). It contains a (S)-tosufloxacin and a (R)-tosufloxacin.	C1CN(C[C@@H]1N)C2=C(C=C3C(=O)C(=CN(C3=N2)C4=C(C=C(C=C4)F)F)C(=O)O)F
51351803	The molecule is a linear amino tetrasaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose, alpha-D-glucose, beta-D-glucose, and D-glucose units joined together in sequence via (1->4) and (1->6) glycosidic linkages. It is an amino tetrasaccharide and a glucosamine oligosaccharide.	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)O[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O)O)CO)O)O)CO)O)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
92136200	The molecule is an L-glutamic acid derivative that is the amide obtained by formal condensation of the alpha-carboxy group of L-glutamic acid with the amino group of 2-naphthylamine. It is a N-(2-naphthyl)carboxamide, an amino acid amide, and an L-glutamic acid derivative. It is a conjugate base of a N-(alpha-L-glutamyl)-2-naphthylamine.	C1=CC=C2C=C(C=CC2=C1)NC(=O)[C@H](CCC(=O)[O-])N
70678722	The molecule is an inositol phosphophytoceramide(1-) having a tetracosanoyl group attached to the ceramide nitrogen. Major species at pH 7.3. It is a conjugate base of an Ins-1-P-Cer(t18:0/2-OH-24:0).	CCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)[C@@H](C(CCCCCCCCCCCCCC)O)O)O
3023585	The molecule is an N-(long-chain-acyl)ethanolamine that is the ethanolamide of docosanoic acid. It is a N-(long-chain-acyl)ethanolamine and a N-(saturated fatty acyl)ethanolamine. It derives from a docosanoic acid.	CCCCCCCCCCCCCCCCCCCCCC(=O)NCCO
169485	The molecule is an N-acylglycine derived from the condensation of the amino group of glycine with the carboxy group of 3-methyl-1(E)-buten-1-one. It has a role as a metabolite. It is a monocarboxylic acid, an enamide, an N-acylglycine, and a fatty amide.	CC(C)=CC(=O)NCC(=O)O
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.	CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O[C@H]3C[C@@H](O[C@@H]3COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O[C@H]5C[C@@H](O[C@@H]5COP(=O)(O)O[C@H]6C[C@@H](O[C@@H]6COP(=O)(O)O)N7C=C(C(=O)NC7=O)C)N8C=C(C(=O)NC8=O)C)N9C=C(C(=O)NC9=O)C)N1C=C(C(=O)NC1=O)C)O
161336	The molecule is a tricyclic indole alkaloid, with a pyran-fused isoquinoline structure, derived from strictosidine. It consists of a beta-D-glucoside attached at the anomeric center and a methoxy group attached to the carbonyl group. It is a conjugate base of a 3alpha(R)-strictosidine arising from protonation of the secondary amino group; major species at pH 7.3.	CO[C@@H]1[C@H](O[C@@H](O[C@H]1O)CO)C[C@H]2CN3C(=C4C=CC=C(C4=C32)OC)C(=O)OC
13999769	The molecule is a 3-oxo monocarboxylic acid anion and a 2-hydroxy monocarboxylic acid anion. It has a role as a mouse metabolite. It derives from a butyrate. It is a conjugate base of a 2-acetyllactate.	CC(=O)[C@H](C(=O)[O-])O
20839677	The molecule is a lignan with a dibenzocyclooctadiene skeleton containing an ester linkage and an aromatic ether. It is isolated from plants such as Kadsura ananosma and has roles as a metabolite and a plant metabolite. It is an enoate ester, an oxacycle, an organic heterotetracyclic compound, a lignan, and an aromatic ether. It derives from an angelic acid.	C/C=C(/C)\C(=O)O[C@@H]1[C@H]([C@H]([C@H](C2=CC3=C(C(=C2C4=C(C(=C(C=C14)OC)OC)OC)OC)OCO3)OC(=O)C)C)C
91825660	The molecule is a platinum coordination entity that is the cationic portion of hexylamonium tetranitrate. It has a role as an antineoplastic agent. It is a platinum coordination entity and an organic cation.	C(CCCN)CCN.C(CCCN)CCN.N.N.N.N.N.N.Cl[Pt+].Cl[Pt+].[Pt+2]
71296136	The molecule is an acyclic diterpene glycoside consisting of a 20-hydroxygeranyllinalool skeleton conjugated to a glucosyl residue at C-20 and a rhamnosylglucosyl moiety at C-3. It has a role as a metabolite. It is a disaccharide derivative and a diterpene glycoside.	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@](C)(CC/C=C(\C)/CC/C=C(\C)/CC/C=C(/C)\CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)CC(=O)O)O)O)O)C=C)COC(=O)CC(=O)O)O)O)O
49792007	The molecule is a trianion obtained from the deprotonation of the carboxy and phosphate hydroxyl groups of 2-carboxylato-D-arabinitol 1-phosphate. It is a conjugate base of a 2-carboxylato-D-arabinitol 1-phosphate(1-.) and a 2-carboxylato-D-arabinitol 1-phosphate(3-). It is a fundamental metabolite and an organophosphate oxoanion.	C([C@H]([C@H]([C@](CO)(C(=O)[O-])O)O)O)OP(=O)([O-])[O-]
25322932	The molecule is a glutathione conjugate in which the thiol hydrogen of glutathione has been replaced by a 2,4-dinitrophenyl group and contains ionic forms of carboxyl and amino groups. It derives from a glutathione and has chemical properties related to nitroaromatics. It is a conjugate acid of a S-(2,4-dinitrophenyl)glutathione(1-).	C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])SC[C@@H](C(=O)NCC(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+]
70678947	The molecule is a branched amino tetrasaccharide comprised of an alpha-D-mannosyl residue linked (1->6) to the middle mannose of alpha-D-Man-(1->3)-beta-D-Man-(1->4)-beta-D-GlcNAc. An intermediate glycan structure of glycosylated proteins. It is a glucosamine oligosaccharide and an amino tetrasaccharide.	C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)NC(=O)C)O)O[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)NC(=O)C)CO)O)O)O)O
3542	The molecule is a 1,4-Diazepane derivative containing a 5-isoquinoline-sulfonyl group. It has a role as a protein kinase C inhibitor, acting as an anti-inflammatory and anti-cancer agent. It is a member of isoquinolines and N-sulfonyldiazepanes.	C1=CC2=C(C=CN=C2)C=C1N3CCN(S(=O)(=O)C4=CC=CC=C4)CC3
53356686	The molecule is a branched amino hexasaccharide comprising a linear chain of beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose, and N-acetyl-beta-D-glucosamine, linked (1->3), (1->3), and (1->4) respectively, with an alpha-L-fucose residue linked to each N-acetyl-beta-D-glucosamine residue, (1->3)-linked to the reducing-end GlcNAc, and (1->4)-linked to the GlcNAc at the non-reducing end. It has a role as an epitope. It is an amino hexasaccharide and a glucosamine oligosaccharide.	CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@@H]2[C@@H]([C@H]([C@H](O[C@H]2O[C@H]3[C@H]([C@H]([C@H](O3)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)NC(=O)C)CO)CO)O)NC(=O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O")
5460957	The molecule is an alpha-amino-acid cation and the L-enantiomer of phenylalanine. It is the conjugate acid of L-phenylalanine, arising from protonation of the amino group. It is a conjugate acid of a L-phenylalanine and an enantiomer of a D-phenylalaninium.	C1=CC=C(C=C1)C[C@@H](C(=O)O)[NH3+]
25201943	The molecule is a triply charged ammonium ion with three ammonium groups at various positions within the molecule. It is a human metabolite and has a role in multiple metabolic pathways. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a related polyamine molecule.	CC(=O)NCCC[NH2+]CCCC[NH2+]CCCC[NH3+]
131801235	The molecule is a 1-acyl-sn-glycero 3-phospho-(1'-sn-glycerol)(1-) in which the acyl group is specified as 9Z-octadecenoyl; major species at pH 7.3. It is a conjugate base of a 1-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol).	CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](COP(=O)([O-])OC[C@H](CO)O)O
5460908	The molecule is the L-enantiomer of isoleucinate. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a plant metabolite. It is an isoleucinate and a L-alpha-amino acid anion. It is a conjugate base of a L-isoleucine. It is an enantiomer of a D-isoleucinate.	CC[C@@H](C)[C@H](C(=O)[O-])N
11	The molecule is a chloromethane that is methane substituted by two chloro groups. It has a role as a methylation agent, an environmental contaminant, an ecotoxicant, a metabolite, and a marine metabolite. It is a chloromethane and a chlorohydrocarbon.	CC(Cl)Cl
439517	The molecule is a phenylhydrazine derivative containing a hydroxymethyl-substituted benzene ring and an N-linked carboxylic acid via an amide linkage. It is an L-alpha-amino acid derivative and has a role as a plant metabolite. It is a member of benzyl alcohols and a phenylhydrazine.	C([C@@H](C(=O)O)N)C(=O)NNCC1=CC=CC=C1O
25246122	The molecule is an anionic form of sorgoleone, a benzoquinone natural herbicide that contains a (4Z,7Z)-pentadeca-1,4,7-trien-15-yl group at position 3. It has a role as an allelopathic agent and is derived from its conjugate acid, sorgoleone.	COC1=CC(=O)C(=C(C1=O)CCCCCCC/C=C\C/C=C\CC=C)[O-]
12587	The molecule is a C6 branched-chain saturated fatty acid, also known as isocaproic acid. It has a role as a metabolite and is a derivative of pentanoic acid with a methyl group substituent at position 4. It is a short-chain fatty acid, a branched-chain saturated fatty acid, and a methylbutyric acid. It is a conjugate acid of an isocaproate.	CC(C)CCC(=O)O
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-).	CC(=O)[N-]S(=O)(=O)C1=CC=C(C=C1)N.[Na+].O
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.	CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)O)(OC5)C)O)O)C)O
70679076	The molecule is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 17 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.	CCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O)O
129626771	The molecule is a phosphatidylethanolamine zwitterion that consists of an ammonium ion conjugated to a protonated phosphate group on a 1,2-diacyl-sn-glycero-3-phosphoethanolamine structure having a heptanoyl substituent at position 1 and a pentanoyl substituent at position 2. It is a tautomer of a 1,2-diacyl-sn-glycero-3-phosphoethanolamine.	CCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCC
10185281	The molecule is a polyphenolic compound that is a member of the class of xanthones, consisting of 1,3,5,6-tetrahydroxyxanthone core substituted by geranyl groups at positions 4 and 8. It has been isolated from the leaves of Mammea siamensis and exhibits potent antioxidant activity. It has a role as a plant metabolite, an antioxidant and an alpha-glucosidase inhibitor. It is an aromatic ether, a dihydroxyxanthone, a beta-hydroxy ketone and a member of geranyloxanthones.	C[C@H](C1=C(C=C2C(=C1)C=CC(O2)(C)C)OC(C(C)(C)C)=O)C3=C(C=C(C(=O)C=C3C)OC(=O)C(C)C)O
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.	CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COS(=O)(=O)[O-])O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)OC56C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O)O)NC6=O)O)O)O)NC(=O)C)O)O)O.[Na+]
9554	The molecule is a fluoroalkanoic acid that is dodecanoic acid in which all of the hydrogens attached to carbon atoms are replaced by fluorines. It is a highly persistent, bioaccumulative breakdown product of stain- and grease-proof coatings on food packaging, soft furnishings and carpets. It has a role as an environmental contaminant. It derives from a dodecanoic acid.	C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
5282457	The molecule is an octadecadienoic acid in which the two double bonds are at positions 5 and 8. It has a role as a plant metabolite and an algal metabolite. It is an omega-6 fatty acid and an octadecadienoic acid. It is a conjugate acid of a (5Z,8Z)-octadecadienoate.	CCCCC/C=C\C/C=C\CCCCCCCC(=O)O
1179	The molecule is a uroporphyrinogen. It has a role as a mouse metabolite and a human metabolite. It is a conjugate acid of a uroporphyrinogen I(8-).	C1C2=C(C(=C(N2)CC3=C(C(=C(N3)CC4=C(C(=C(N4)CC5=C(C(=C1N5)CCC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CCC(=O)[O-])CC(=O)[O-])CCC(=O)[O-])CC(=O)[O-])CCC(=O)[O-]
54706898	The molecule is a derivative of p-hydroxybenzoic acid, featuring a 16-carbon alkyl chain attached to the 3-position of the aromatic ring and a 2,4-diamino-3,5-dioxo-1-pyrrolidinyl moiety at the 2-position. It is a lipophilic, antimicrobial agent and a member of p-hydroxybenzoic acids and pyrrolid-2-ones.	CC1C(=C(C(=O)N1C)C(=O)CCCCCCCCCCCC(C)C)O
29982675	The molecule is an oxo monocarboxylic acid anion that is the conjugate base of all-trans-4-oxoretinoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.	CC1=C(C(CCC1=O)(C)C)/C=C/C(=C\C=C\C(=C\C(=O)[O-])\C)/C
86583377	The molecule is a 1-acyl-sn-glycero-3-phosphoethanolamine(1-) in which the acyl group is specified as oleoyl; major species at pH 7.3. It is a conjugate base of a 1-oleoyl-sn-glycero-3-phosphoethanolamine.	CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC(CO)O)O
25202413	The molecule is the conjugate base of isorhamnetin, arising from selective deprotonation of the 7-hydroxy group. It has a role as a metabolite and is a 3'-methoxyflavone. It derives from an isorhamnetin and is a conjugate base of an isorhamnetin (1-).	COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)[O-]
56927884	The molecule is a dicarboxylic acid monoamide zwitterion obtained by formal condensation of the 6-amino group of 2,6-diaminobenzimidazole with one of the carboxy groups of glutaric acid, along with a proton transfer from the carboxy group to the imine group. It has a role as a hapten. It is a monocarboxylic acid, a member of benzimidazoles, and a dicarboxylic acid monoamide. It is a tautomer of a 5-[(2-aminobenzimidazol-6-yl)amino]-5-oxopentanoic acid zwitterion.	C1=CC2=C(C=C1NC(=O)CCCC(=O)[O-])N=C(N2)[NH3+]
91861401	The molecule is an amino disaccharide composed of D-galactose and 2-acetamido-2-deoxy-beta-D-glucopyranosyl residues in (alpha-1->4) linkage. It has a role as an epitope. It is an amino disaccharide and a glucosamine oligosaccharide. It derives from a N-acetyl-beta-D-glucosamine and an alpha-D-galactose.	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO)O[C@@H]2[C@H]([C@@H]([C@H](OC2O)CO)O)O)O
3016	The molecule is a 1,4-benzodiazepinone and an organochlorine compound featuring a C5 ring-fused to an N3 heterocycle. It has a chlorine substituent at the 7-position and a phenyl group at the 5-position. It has a role as an anxiolytic drug. It derives from a diazepam.	CN1C2=C(C=C(C=C2)Cl)C(=NC(C1=O)O)C3=CC=CC=C3
138911170	The molecule is a dipeptide composed of L-isoleucine and L-glycine residues joined in sequence. It has a role as a metabolite and is a hydrolysis product of hydantocidin. It derives from an L-isoleucine and a glycine.	CC[C@@H](C(=O)NCC(=O)O)NC(=O)CCC(=O)C(=O)O
91848494	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.	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O[C@H]2[C@H]([C@@H]([C@H](OC2CO)O)O)NC(=O)C)O)NC(=O)C
1549103	The molecule is a urocanic acid, a monocarboxylic acid with a pyrimidine ring incorporating an imidazole ring. It is found in the stratum corneum of the skin, formed by the action of histidine ammonia-lyase on histidine. It has a role as a human metabolite and a mouse metabolite. It is a conjugate acid of a urocanate(1-).	C1=C(NC=N1)/C=C/C(=O)O
49852310	The molecule is a cationic sphingoid that is the conjugate acid of 3-dehydrooctadecasphinganine, obtained by protonation of the primary amino function; major species at pH 7.3. It is a conjugate acid of a 3-dehydrooctadecasphinganine.	CCCCCCCCCCCCCCC[C@H](CO)[NH3+]
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.	C(CC(C)C)[C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)N)N
91851033	The molecule is a ten-membered branched glucosamine oligosaccharide consisting of nine D-mannosyl residues and one N-acetylglucosamine residue (the latter being located at the reducing end). An intermediate glycan structure of glycosylated proteins	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O
11564465	The molecule is the stable isotope of lithium with relative atomic mass 7.016004, 92.8 atom percent natural abundance and nuclear spin 3/2.	[7Li]
1388675	The molecule is an 8-cyclohexyl-2,3,3a,4,5,6-hexahydropyrazino[3,2,1-jk]carbazole that is the (S)-enantiomer of tetrindole. It is a conjugate base of a (S)-tetrindole(1+). It is an enantiomer of a (R)-tetrindole.	C1CCC(CC1)C2=CC3=C(C=C2)N4CCN[C@@H]5C4=C3CCC5
6436265	The molecule is a bicyclic alkaloid that is N-methylhygrine in which the three-membered aziridine ring is expanded to a six-membered ring and fused to a bridged bicyclic system containing a pyranone ring. It has a role in traditional Folk medicine, plant metabolite, and an alkaloid. It is a bridged-ring compound, an organic heterotricyclic compound, an azetidine, and a pyranone. It derives from an N-methylhygrine.	C[C@H]1CCCC[C@H]1C/C=C/C2=C(O3)C=CC4=C2OC[C@@H]3C4
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.	CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C/C(=N/OCC(=O)O)/CC[C@]34C)C(O)C
80635	The molecule is a sulfonamide consisting of 4-phenylbutanoic acid with a 4-aminobenzenesulfonamido group at the phenyl 4-position. It has a role as a hapten. It is a sulfonamide and a monocarboxylic acid.	C1=CC=C(C=C1)C(=O)O)NS(=O)(=O)C2=CC=C(C=C2)N
24778770	The molecule is a phosphatidylcholine 16:1 in which the acyl groups specified at positions 1 and 2 are (9Z)-hexadecenoyl and acetyl respectively. It derives from a palmitoleic acid and an acetic acid.	CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C
86289063	The molecule is a dinucleotide oxidized form of NADPH (NADP+) which participates in catabolic reactions, generating NADPH in the process. It plays a role in redox reactions and acts as a cofactor. The molecule is derived from an NADPH and is the conjugate acid of an NADP(4-).	C1C=CN=C(C1C(=O)N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O
86289831	The molecule is an (omega-1)-hydroxy fatty acid that is (10R)-10-hydroxydecanoic 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 a (10R)-10-hydroxydecanoic acid.	C[C@H](CCCCCCC[C@H](CC(=O)O)O)O
72551471	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,8Z,11Z,14Z)-3-hydroxyicosatrienoic 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)-3-hydroxyicosatrienoyl-CoA(4-).	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O
122391302	The molecule is an N-acyl-L-alpha-amino acid anion resulting from the deprotonation of the carboxy group of N-oleoyl-L-leucine. The major species at pH 7.3. It is a N-acyl-L-alpha-amino acid anion, 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.	CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)[O-]
71768073	The molecule is a member of the class of isocoumarins that is asperentin-8-O-methylether substituted by a hydroxy group at position 5'. It has been isolated from Chaetomium globosum and Aspergillus flavus. It has a role as an Aspergillus metabolite and a Chaetomium metabolite. It is an aromatic ether, a member of isocoumarins, a member of phenols and a member of pyrans. It derives from an asperentin.	C[C@H]1C(CC[C@@H](O1)CC2CC3=C(C(=CC(=C3)OC)C(=O)O2)O)O
152423	The molecule is an N-(2-naphthyl)carboxamide obtained by formal condensation of the carboxy group of N-formyl-L-phenylalanine with the amino group of 2-aminonaphthalene. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide and a L-phenylalanine derivative.	C1=CC=C(C=C1)C[C@@H](C(=O)NC2=CC3=CC=CC=C3C=C2)NC(=O)CN
86289881	The molecule is an ascarosyloxycarboxylic acid beta-D-glucopyranosyl ester resulting from the formal esterification of the carboxy group of ascr#24 with the anomeric hydroxy group of beta-D-glucopyranose. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside and an ascarosyloxycarboxylic acid beta-D-glucopyranosyl ester. It derives from an ascr#24.	C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCCCC=C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O
16961	The molecule is a steroid phosphate oxoanion obtained by deprotonation of the phosphate OH groups of dexamethasone phosphate with sodium ions. It is a conjugate base of a dexamethasone phosphate and has a role as a glucocorticoid receptor agonist. It is commonly used as an anti-inflammatory and immunosuppressive agent.	C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)COP(=O)([O-])[O-])O)C)O)F)C.[Na+].[Na+]
147394	The molecule is a flavanone glycoside that is eriodictyol substituted by a methoxy group at position 6 and a beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It has a role as a plant metabolite and an antioxidant. It is a flavanone glycoside, a monohydroxyflavanone, a member of 3'-hydroxyflavanones and a beta-D-glucoside. It derives from an eriodictyol.	C[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)O[C@H]2[C@H](OC3=CC(=CC(=C3C2=O)OC)O)C4=CC=C(C=C4)O)O)O)O
5281252	The molecule is a carotenol that is beta-carotene in which the two methyl groups at position 20 have been replaced by a single isobutyl group. It has a role as a marine metabolite. It is a carotenol and a C40 terpenoid.	CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/CCCC(C)(C)O)/C)/C
73417092	The molecule is a double compound including an optically active form of lactic acid having (R)-configuration and an optically active form of lactic acid having (S)-configuration. It has a role as an Escherichia coli metabolite and a human metabolite. It is a conjugate acid of (R)-lactate and (S)-lactate. It is an enantiomeric pair of both (R)- and (S)- lactic acid.	C[C@@H](C(=O)O)O
118987304	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.	C12C3C(C1NC(=O)N=C2NCCC3=O)NC(=O)N=C3N
86289598	The molecule is an 11-oxo steroid that is androst-4-ene substituted by oxo groups at positions 3 and 11, and an acyl group at position 17. It has a role as a human metabolite and a mouse metabolite. 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.	C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@]2(CC[C@H]4[C@@H]3[C@H]([C@]4(C(=O)CO)C)O)C
91666360	The molecule is an organosulfate oxoanion that is the conjugate base of 2-stearoyl-3',6'-distearoyl-2'-sulfo-alpha,alpha-trehalose arising from deprotonation of the sulfate OH group; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a 2-stearoyl-3',6'-distearoyl-2'-sulfo-alpha,alpha-trehalose.	CCCCCCCCCCCCCCCC(=O)OCC1C(C(C(C(O1)OC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC)OC2C(C(C(C(O2)COC(=O)CCCCCCCCCCCCCCCCC)O)O)OS(=O)(=O)O)O)O
86289401	The molecule is a substituted imidazole compound, specifically a 4-hydroxy-5-imidazole-5-carboxylate. It is a product of the oxidation of 5-imidazole-5-carboxylate. Its structure consists of a carboxylic group bonded to imidazole with an adjacent hydroxyl group at the fourth carbon in the imidazole ring.	C1=NC(=C(N1)CCC(=O)[O-])[O-]
25271747	The molecule is a monocarboxylic acid containing a fused bicyclic ring system consisting of benzene and cyclohexane rings, with a chiral center at the junction. It has a carboxylic acid group attached to the chiral center and an additional methyl group on the benzene ring.	CC1=CC=C(C(=C1)[C@H](C2=CC=C(C=C2)OCC3=CC=CC=C3)C(=O)O)N
442771	The molecule is a dihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5 and 7 and methoxy groups at positions 2' and 4' respectively. It has a role as a plant metabolite. It is a dimethoxyflavanone and a dihydroxyflavanone. It derives from a flavanone.	COC1=CC(=C2C(=C1)OC[C@H](C2=O)C3=CC(=C(C=C3)O)O)O
52937174	The molecule is an abietane diterpenoid that is royleanone substituted by an oxo group at position 15, a propan-2-yl group at position 3 and a hydroxy group at position 12. It is isolated from Salvia miltiorrhiza and has a role as a plant metabolite. It is an abietane diterpenoid, a carbotricyclic compound, a member of phenols, and a monocarboxylic acid.	CC(C)C1=C2CC[C@H]3[C@@](CCC[C@@]3(C2=C(C=C1)O)C)(C)C(=O)O
53359350	The molecule is a tetrahydroxyflavone that is apigenin attached to a 6-O-(4-hydroxybenzyl)-beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It has been isolated from the roots of Pueraria montana. It has a role as a metabolite and a plant metabolite. It is a member of tetrahydroxyflavones, a monosaccharide derivative, a beta-D-glucoside, and a chalcone. It derives from an apigenin.	C1C(OC(=O)C2=C1C=CC=C2O)C3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@](CO5)(CO)O)O)O)O)O
5352099	The molecule is a xanthone bearing prenyl, hydroxy, and methoxy substituents. It is isolated from Garcinia species and shows a wide range of biological activities, including anti-inflammatory, anti-cancer, anti-oxidant, and anti-microbial properties. It is an aromatic ketone, an enol, a bridged compound, and a member of prenylated xanthones.	C[C@@H]1O[C@H](C2=CC=C(C=C2)C3=C(C=CC(=C3)C4=C(C(=C(C=C4C=O)O)O)C(=O)C=C)O)/C1C
6857396	The molecule is a monocarboxylic acid anion that is the conjugate base of N-acetyl-alpha-neuraminic acid. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a N-acetyl-alpha-neuraminic acid.	CC(=O)N[C@@H]1[C@H](CC([O-])(C(=O)O)O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O
16725794	The molecule is an organochlorine herbicide, the structure of which is a pyrimidine-4-carboxylic acid substituted at positions 2, 5, and 6 by cyclopropyl, chloro, and amino groups, respectively. It has a role as a herbicide and a synthetic auxin. It is an organochlorine pesticide and a member of pyrimidines, cyclopropanes. It contains a primary amino group. It is a conjugate acid of a pyrimidine-4-carboxylate.	COC(=O)C1=C(C(=N(N1)N)Cl)C2(CC2)C
9839333	The molecule is an L-tryptophanamide, a sulfonamide obtained by condensation of the carboxy group of L-tryptophan with the primary amino group of sulfanilamide. It has a role as a metabolite. It derives from a L-tryptophan and a sulfanilamide.	C1C[C@H](N(C1)C(=O)[C@H](CC2=CNC3=CC=CC=C32)N)C(=O)O
65663	The molecule is a member of oxazoles and a dicarboxylic acid diamide containing an oxazolidin-2-one ring. It is a synthetic compound having a role as a protease inhibitor, specifically inhibiting calpain and cathepsin proteinases. It is a monocarboxylic acid, a member of oxazoles, and a dicarboxylic acid diamide.	CCOC(=O)[C@H]1[C@@H](C(=O)O1)C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C
5312441	The molecule is a 20-carbon long straight-chain monounsaturated fatty acid with a double bond at position 8, a key intermediate in long-chain fatty acids synthesis.	CCCCCCCCCCCC/C=C\CCCCC(=O)O
56955925	The molecule is a branched amino octasaccharide consisting of a D-GlcNAc residue at the reducing end with substituents at positions 3 and 4, including an alpha-L-Fuc(1->2)-beta-D-GlcNAc(1->2)-alpha-D-Man(1->3)-beta-D-Man(1->4)-beta-D-GlcNAc tetrasaccharide attached via a beta-(1->4)-linkage and an alpha-L-Fuc(1->3)-linked residue. It has a role as a carbohydrate allergen and a glucosamine oligosaccharide.	C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](OC([C@@H]2NC(=O)C)O)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)O)NC(=O)C)O)O)O
6941547	The molecule is a monocarboxylic acid anion that is the conjugate base of (S)-2-(4-chloro-2-methylphenoxy)propanoic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a (S)-mecoprop. It is an enantiomer of a (R)-2-(4-chloro-2-methylphenoxy)propanoate.	CC1=C(C=CC(=C1)Cl)O[C@@H](C)C(=O)[O-]
7641	The molecule is an ester formed by the condensation of a large branched alcohol and a dicarboxylic acid. It has an ethylhexyl group linked to the carboxylic ester moiety of a heptanoic acid, and a 1,6-dimethylheptyl group linked to the carboxylic ester moiety of a pentanoic acid. It has a role as a metabolite.	CCCC(C)CCOC(=O)CCCCC(=O)OCC(C)CCC
53320361	The molecule is a tricyclic peptidomimetic compound that contains a bridged bicyclo[4.2.0]octane core, with an N-methyl-D-phenylalanine and a D-arginine residue connected via amide linkages. It has a role as an inhibitor of matrix metalloproteinase-9, an anti-inflammatory agent, and a potential therapeutic for diseases related to matrix metalloproteinases.	CC(C1=CC=CC=C1)NC(=O)C(CCCN=C(N)N)NC(=O)C(C2=CC=CC=C2)NC(=O)OC23CC4CC(CC(C4)C2)C3
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.	C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4C[C@](C[C@@H]5O)(C)C(=O)O)C)C)C)(C)C)O
135398747	The molecule is a pyridinium compound with a positive charge on nitrogen and an oxime functional group. It has a role as a cholinesterase reactivator and a cholinergic drug. It is a pyridinium salt and a member of oximes. It contains a pralidoxime.	C[N+]1=CC=CC=C1/C=N/O
443450	The molecule is a C20-gibberellin that consists of a tetracyclic skeleton bearing two carboxy groups. It has a role as a plant metabolite and a fungal metabolite. It is a C20-gibberellin and a dicarboxylic acid. It is a conjugate acid of a gibberellin A12(2-).	C[C@@]12CC[C@H]([C@]1(C(=C)C)[C@@H]([C@H]34[C@@H]2CCC[C@]3(C(=O)O)C4C(=O)O)O)C
126843446	The molecule is a linear 15-membered polypeptide comprising the sequence Arg, Thr, Pro, Val, Val, His, Phe, Phe, Lys, Asn, Ile, Val, Thr, Pro, Arg. Corresponds to the sequence of IGF-1, insulin-like growth factor 1, which plays an important role in cellular proliferation and differentiation. It has a role as an agonist, anti-inflammatory drug, and an immune modulator.	C[C@@H](C(=O)N1CCC[C@H]1C(=O)N2CCC[C@H]2C(=O)N3CCC[C@H]3C(=O)N[C@@H](CO)C(=O)N4CCC[C@H]4C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC6=CC=CC=C6)C(=O)N[C@@H](CC7=CC=CC=C7)C(=O)N[C@@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC8=CNC=N8)N
70680335	The molecule is a linear amino trisaccharide consisting of N-acetyl-beta-D-glucosamine, beta-D-galactose, and N-acetyl-beta-D-galactosamine residues connected by (1->4) linkages. It is an amino trisaccharide and a galactosamine oligosaccharide.	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O)O)O
5464344	The molecule is a dipeptide composed of L-cysteinylglycine and L-phenylalanine units joined by a peptide linkage. It has a role as a metabolite and a metalloenzyme inhibitor. It derives from a L-cysteinylglycine and a L-phenylalanine.	CO[C@@H](CCC1=CC=CC=C1)N[C@H]2[ [email protected]]3C(=O)N[C@@H](NC(=O)NC)=C3SC2(C)C
612831	The molecule is a benzophenone that is the methyl ester of 2-(2,6-dihydroxy-4-chlorobenzoyl)-5-hydroxy-3-methoxybenzoic acid. It has a role as a metabolite. It is a member of benzophenones, a carboxylic ester, a member of phenols, and a member of chlorobenzenes. It is derived from a demethylsulochrin. It is a conjugate acid of a sulochrin(1-).	CC1=CC(=C(C(=C1)O)C(=O)C2=C(C=C(C=C2Cl)O)Cl)O
71581240	The molecule is a pentadecenoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (9Z)-pentadecenoic acid. It is a conjugate acid of a (9Z)-pentadecenoyl-CoA(4-).	CCCCCCCCC/C=C\CCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
38521	The molecule is a guanidinium ion resulting from the protonation of the guanidyl group of guanadrel. It is a conjugate acid of a guanadrel.	C1CCC2(CC1)OCC(O2)CN=C(N)N
70697791	The molecule is a triterpenoid saponin isolated from the Asteraceae family plants with pharmacological activities, including anti-inflammatory, antitumor, and immunomodulatory effects. It has a role as a metabolite, an anti-inflammatory agent, and an antineoplastic agent. It is a spiroketal, a triterpenoid saponin, a diketone, and a secondary alcohol.	C=C1C(=O)C[C@@H](O1)[C@@H]2CC(C)=CC(=O)O[C@H]2C
25164049	The molecule is a BODIPY dye with a 3-aminoundecanoyl group at the 3-position and a p-styryl group at the 5-position. It derives from a 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene. It has a role as a fluorochrome and an organic molecular entity.	[B-]1(N2C(=CC(=C2C=C3[N+]1=C(C=C3)CCC(=O)NCCCCCC(=O)ON4C(=O)CCC4=O)C)C)(F)F
45266534	The molecule is tetraanion of a 2-enoyl-CoA, resulting from deprotonation of the phosphate and diphosphate groups. It is a monounsaturated fatty acyl-CoA(4-) and a conjugate base of a 2-methylcrotonoyl-CoA.	C/C(=C\C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)C
16129635	The molecule is a homodetic cyclic peptide composed of multiple amino acid residues such as glycyl, L-phenylalanyl, L-tyrosyl, L-prolyl, and L-leucyl residues. It is derived from a wide range of natural sources and exhibits various biological activities, including anti-cancer, anti-inflammatory, and antimicrobial properties. It has a role as a metabolite and a bioactive agent. It is a homodetic cyclic peptide, a macrocycle, and a member of phenols.	CC(C)C[C@H]1C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCN)C(C)C)CC3=CC=C(C=C3)O)CCC(=O)N)CC(=O)N)CC4=CC=CC=C4)CC5=CNC6=CC=CC=C65)CC7=CC=CC=C7
5351216	The molecule is a dihydropteridine comprising pteridine bearing additional amino and oxo groups at positions 2 and 4, respectively. It is a structural analog of folic acid and is found in some bacteria, plants, and fungi. It has a role as a metabolite and an Escherichia coli metabolite. It is a diaminopyrimidine, a pteridine, and a dihydropteridine.	CN1C2=CC(=O)N=C(N(C(=O)C2=NC=N1)C)C
10262598	The molecule is an iridoid monoterpenoid that is 1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran substituted at position 1 by a hydroxy group and at positions 4 and 7 by methyl groups, respectively (the 1R,4aS,7S,7aR-diastereomer). It has a methyl ester group and a unique bicyclic structure. It has a role as a plant metabolite and exhibits antioxidant, anti-inflammatory, and antimicrobial properties. It is a cyclopentapyran, an enoate ester, and a secondary alcohol.	C[C@H]1CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O
3007855	The molecule is a hydrate of zinc chloride containing zinc (in the +2 oxidation state), chloride and water moieties in the ratio 1:2. It has a role as a Lewis acid, a sensitiser and an astringent. It contains a zinc dichloride.	[Cl-].[Cl-].[Zn+2]
10342293	The molecule is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3 and 6, methoxy groups at positions 5 and 7, and isoprenyl groups at positions 2 and 8. It is isolated from the roots of Cratoxylum cochinchinense and exhibits cytotoxic, antimalarial, and antioxidant activities. It has a role as a plant metabolite, an antineoplastic agent, an antimicrobial agent, and an antioxidant. It is a member of xanthones, a member of phenols, and an aromatic ether.	CC(=CC1=C2C(=C(C=C1O)OC)OC3=C(C2=O)C(=C(C(=C3)O)CC=C(C)C)O)C
25240373	The molecule is a triacyl-sn-glycerol in which the acyl groups at positions 1, 2 and 3 are specified as (9Z)-heptadecenoyl, linoleoyl and oleoyl respectively. It has a role as a human blood serum metabolite. It is a triacylglycerol 53:4, a triacyl-sn-glycerol and a linoleoyl containing 1,2,3-triacyl-sn-glycerol.	CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
136084724	The molecule is a dinucleoside phosphodiester that arises from the formal condensation of the phosphate group of adenosine 2',3'-cyclic monophosphate with the 2'-hydroxy group of guanosine 3'-monophosphate. It is a dinucleoside phosphodiester and a purine nucleotide.	C[C@H]2C=C(C)C(C=C2[C@H](C(=O)[O-])[NH3+])N3C=NC1=C(N=CN1C3)NCC(C(=O)[O-])[NH3+]
25245732	The molecule is a 9,10-epoxy-18-hydroxyoctadecanoate resulting from the deprotonation of the carboxy group of 9,10-epoxy-18-hydroxyoctadecanoic acid. It is the major species at pH 7.3, and it is a conjugate base of a 9,10-epoxy-18-hydroxyoctadecanoic acid. It is an analogue of epoxystearate where the hydroxy group is at the 18th position instead of the 17th position.	C(CCCCO)CCCC1C(O1)CCCCCCCC(=O)[O-]
50994838	The molecule is a beta-D-glucoside in which the anomeric position is substituted by a 4-hydroxyphenoxy residue and at position 6 by [(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.	C1=CC(=CC=C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3(C=CC(=O)C=C3)O)O)O)O
5288347	The molecule is an alpha-D-Galp-(1->3)-D-GalpNAc in which the anomeric centre at the reducing end has alpha-configuration. It is an alpha-D-Galp-(1->3)-D-GalpNAc and a D-Galp-(1->3)-D-GalpNAc.	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
46878531	The molecule is an N-substituted pyrraline that is pyrraline in which the hydrogen attached to the pyrrole nitrogen has been replaced by a propyl group.	CCCN1C(=CC=C1C=O)CO
24798695	The molecule is a hydroxy fatty-acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxyethylamine. It is a hydroxy fatty acyl-CoA and a derivative of ethylamine. It is a conjugate acid of a 2-hydroxyethylamine-CoA(4-).	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(C(=O)O)C(C)O)O
119444	The molecule is a 2beta-hydroxy steroid, a 3beta-hydroxy steroid, a 14alpha-hydroxy steroid, a 20-hydroxy steroid, a 22-hydroxy steroid, a 6-oxo steroid, a spiroketal and a phytoecdysteroid.	CCC1=C(C(=O)O[C@H](C1)[C@@](C)([C@H]2CC[C@@]3([C@@]2(C(=O)C[C@H]4C3=CC(=O)[C@H]5[C@@]4(C[C@@H]([C@@H](C5)O)O)C)C)O)O)C
129626772	The molecule is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl substituents at positions 1 and 2 are specified as heptanoyl and pentanoyl respectively. It has a role as a metabolite. It derives from a heptanoic acid and a pentanoic acid.	CCCCCC(=O)O[C@H](COC(=O)CCCCC)COP(=O)(O)OCCN
46878378	The molecule is a hydroxyisoflavanone featuring a hydroxy group at position 5 and a deprotonated hydroxy group at position 7, forming an anionic hydroxyisoflavanone structure. It also has a methoxy group at the 4' position. It is derived from biochanin A and is a conjugate base of a 2,3-dihydrobiochanin A(1-).	COC1=CC=C(C=C1)C2COC3=CC(=CC(=C3C2=O)O)O[O-]
516893	The molecule is a potassium salt that is the monopotassium salt of carbonic acid. It has a role as a buffer and a fertilizer. It is a carbonate salt, a one-carbon compound, and a potassium salt.	C(=O)(O)[O-].[K+]
144935309	The molecule is an aminouracil in which the hydroxy group at position 1 is substituted by the 6-amino group of 6-amino-5-(2-oxopropylideneamino)uracil. The ribose moiety has an additional hydroxyethyl group at position 3. It has a role as an antigen and is involved in the activation of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein. It is a pyrimidone derivative and an aminouracil.	C[C@H]([C@H]([C@H](CNC1=C(C(=O)NC(=O)N1)N=CC(=O)C)O)O)O
71298228	The molecule is an amino pentasaccharide consisting of a linear tetrasaccharide chain of beta-D-galactose, alpha-L-fucose, N-acetyl-alpha-D-galactosamine, and beta-D-galactose residues linked sequentially (1->2), (1->3), and (1->3). An additional N-acetyl-beta-D-glucosamine residue is attached to the terminal D-galactose residue through a (1->4) linkage. It is an amino pentasaccharide, a galactosamine oligosaccharide, and a glucosamine oligosaccharide.	C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)NC(=O)C)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O)O)O")O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O
447877	The molecule is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (R)-3-hydroxyoctanoic 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 (R)-3-hydroxyoctanoic acid. It is a conjugate acid of a (R)-3-hydroxyoctanoyl-CoA(4-).	CCCCCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O
165627	The molecule is an alpha-amino acid that is adipic 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-).	C(C[C@H](C(=O)O)N)CC(=O)O
65552	The molecule is a monocarboxylic acid consisting of L-thyroxine in which the phenolic hydroxy group is replaced by a carboxy group. It is an organoiodine compound and a monocarboxylic acid. It is a derivative of a thyroxine and a tautomer of a 3,5,3'-triiodothyroacetic acid zwitterion.	C1=C(C=C(C(=C1I)O)I)C(=O)O.C2=C(C=C(C(=C2I)OC3=C(C=C(C(=C3)I)O)I)I)I
56659551	The molecule is a neolignan isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a neolignan, a furofuran, a primary alcohol, a secondary alcohol and a dimethoxybenzene.	COC1=C(C(=C(C=C1)[C@H]([C@H](CO)OC2=C(C=C(C=C2OC)[C@H]3[C@@H]4CO[C@H]([C@@H]4CO3)C5=CC(=C(C(=C5)OC)O)OC)OC)O)OC)O
447154	The molecule is an N-acyl-L-phenylalanine ester that is L-phenylalanine in which the carboxy group has been converted to its methyl ester and the amino group has been substituted by a 2-phosphinophenol carbonyl group. It is a N-acyl-L-phenylalanine ester, a phosphinic ester, a phenol ester, and an aromatic amide.	C[C@H](NC(=O)CCC(CON1=CC=CC=C1)P(=O)(O)O)C(=O)O
21597398	The molecule is an epoxide which is a carboxamide obtained by the formal condensation of one of the carboxy groups of oxirane-2,3-dicarboxylic acid with N-(4-aminobutyl)-L-tyrosinamide. It is a natural product, isolated from Gliocladium sp. F-2665. TMC-52D acts as an inhibitor of cysteine proteinases. The epoxide group has trans configuration but its exact stereochemistry is uncertain: it is either (2R,3R) or (2S,3S). It has a role as an antimicrobial agent, a cysteine protease inhibitor, and a fungal metabolite. It is an epoxide, a monocarboxylic acid, a member of phenols, a primary amino compound, and a secondary amino compound.	C1=CC(=CC=C1C[C@@H](C(=O)NCCCCN)NC(=O)C2C(O2)C(=O)O)O
21843	The molecule is a cyclic amine that consists of a five-membered ring with three carbon atoms, one nitrogen atom, and one carbon-carbon double bond. It is a member of aziridines and a monocyclic compound containing unsaturated carbon atom.	C=C1CN1
444234	The molecule is a cationic species of imidazole, with a protonated nitrogen atom at the 3-position. It is a conjugate acid of 1H-imidazole and has a role as a biological buffer.	[H+]C1=CN=CN1
92136117	The molecule is a D-glucuronosulfonic acid, derived from D-glucuronic acid with a sulfonyl group at the 6-carbon position. It is a conjugate acid of a D-glucuronosulfonate. It is a sulfonated carbohydrate and an organosulfonic acid.	C([C@@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)S(=O)(=O)O
23421197	The molecule is dianion of alpha-D-mannose 6-phosphate; major species at pH 7.3. It has a role as a fundamental metabolite. It is a conjugate base of an alpha-D-mannose 6-phosphate.	C([C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)OP(=O)([O-])[O-]
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-).	C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)OS(=O)(=O)O
9500	The molecule is a pyridinecarboxamide that is nicotinamide in which the hydrogen at position 5 on the pyridine ring is replaced by an amino group. It has a role as a metabolite and an antibacterial agent. It is an aminopyridine, a pyridinecarboxamide, and a primary aromatic amine. It derives from a nicotinic acid.	C1=CC(=NC=C1C(=O)N)N
51399572	The molecule is an alpha,beta-unsaturated ester resulting from the formal condensation of the alcoholic hydroxy group of 9-hydroxynonanoic acid with the carboxy group of (2E)-4-[(2S)-tetrahydro-2H-pyran-2-yl]-3-methylbut-2-enoic acid in which the tetrahydropyranyl ring is substituted at positions 3 and 4 by hydroxy groups and at position 5 by a {(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl}methyl group. Originally isolated from the Gram-negative bacterium Pseudomonas fluorescens, it is used as a topical antibiotic for the treatment of Gram-positive bacterial infections. It has a role as a bacterial metabolite, an antibacterial drug and a protein synthesis inhibitor. It is a monocarboxylic acid, a member of oxanes, an epoxide, a secondary alcohol, a triol and an alpha,beta-unsaturated carboxylic ester. It is a conjugate acid of a mupirocin(1-).	CC1C[C@H](NC(=O)[C@H]1C(=O)[O-])OC2C(C(C(O2)C(C)C)OC)CCC3=CC(=O)C=C[C@@]34OO4
4685776	The molecule is a benzene derivative containing a thiophene moiety and a protonated pyridine ring. It has a role as an electron donor in organic synthesis and can potentially act as a ligand in complexes. It is a member of thiophenes, a pyridinium salt, and a methoxybenzene.	COC1=CC=C(C=C1)SCCC2=[NH+]C=CC=C2
53262356	The molecule is a medium-chain fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate functions of hexanoyl-CoA; major species at pH 7.3. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from a hexanoic acid and a coenzyme A. It is a conjugate base of a hexanoyl-CoA.	CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O
7789	The molecule is a hydroxy saturated fatty acid that is 12-hydroxyoctadecanoic acid, obtained by the addition of a hydroxy group at position 12 of stearic acid. It is a long-chain fatty acid and a hydroxy fatty acid. It derives from an octadecanoic acid. It is a conjugate acid of a 12-hydroxyoctadecanoate.	CCCCCCCCCC(CCCCCCCCC(=O)O)O
11494158	The molecule is a monocarboxylic acid that is valeric acid substituted at C-2 by an octadeca-7,8-diyne-1-loxy group and a phenylene group. The phenyl ring is further substituted with an oxygen atom, forming a furan ring. It has a role as a metabolite and is involved in the formation of complex organic structures. It derives from a hydride of a furan and a valeric acid.	C=CCCC#CC#CCCCCCCCCCCC(=O)OCC1=CC=CO1
6436079	The molecule is a retinal in which all four exocyclic double bonds have E- (trans-) geometry. It has a role as a gap junctional intercellular communication inhibitor, a human metabolite and a mouse metabolite.	CC1=C(C(CCC1)(C)C)/C=C/C(=C\C=C\C(=C\C=O)\C)/C
444167	The molecule is an N-acylamino acid that consists of 6-aminohexanoic acid bearing an N-(3-nitro-4-hydroxyphenyl)acetyl substituent. It is an N-acyl-amino acid, a member of 2-nitrophenols, and an organonitro compound. It derives from a 6-aminohexanoic acid.	C1=CC(=C(C=C1C(=O)NCCCCCC(=O)O)[N+](=O)[O-])O
91848035	The molecule is a trisaccharide consisting of alpha-D-galactopyranose, beta-D-galactopyranose, and alpha-L-arabinofuranose residues joined in sequence by glycosidic bonds. It derives from an alpha-D-galactose, a beta-D-galactose, and an alpha-L-arabinofuranose.	C([C@H]1[C@H]([C@@H](C(O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3[C@H]([C@@H]([C@H](OC([C@@H]3O)O)CO)O)O)CO)O)O)O)O)O)O
46906055	The molecule is the tetra-anion obtained by removal of all of the protons from the phosphate groups of D-glycero-D-manno-heptose 1,7-bisphosphate. It is an aldoheptose phosphate and an organophosphate oxoanion. It is a conjugate base of a D-glycero-D-manno-heptose 1,7-bisphosphate.	C([C@H]([C@@H]1[C@H]([C@@H]([C@@H](_C@@H](O1)OP(=O)([O-])[O-])O)O)O)O)OP(=O)([O-])[O-]
40488837	The molecule is a 14,15-EET(1-) that is the conjugate base of (14R,15S)-EET, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (14R,15S)-EET. It is an enantiomer of a (14S,15R)-EET(1-).	CCCCC[C@H]1[C@H](O1)C/C=C\C/C=C\C/C=C\CCCC(=O)[O-]
56655722	The molecule is a triterpenoid saponin isolated from Machilus yaoshansis. It has a role as a plant metabolite. It is a beta-D-glucoside, a monosaccharide derivative, a triterpenoid saponin, a lactone and a tertiary alpha-hydroxy ketone. It derives from a cucurbitacin.	C[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C=C(C(=O)C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)[C@@]6(C(=O)C=CO6)C)O
101688128	The molecule is a secoiridoid glycoside composed of a secoxyloganin core, with a beta-D-glucopyranosyl group at position 6 via a glycosidic linkage. It also features an ester linkage at position 2 of the glucopyranose, with an esterified 3,4-dihydroxybenzoic acid moiety. The molecule has a role as a hypotensive agent and a metabolite. It is a secoiridoid glycoside, a benzoate ester, and a monosaccharide derivative.	CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OC(=O)C)OC(=O)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C4=C(C=C(C=C4)O)O)C(=O)OC5=CC(=O)C6=CC(=CC=C6O5)C=C)O)O
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.	COC1=C(C=CC(=C1)[C@@H](C(=O)C2=CC(=C(C=C2)OC)O)[C@H](CO)O)O
45266554	The molecule is an omega-carboxyacyl-CoA(5-) obtained by deprotonation of the phosphate, diphosphate and carboxy groups of any 3-carboxy-3-hydroxypropanoyl-CoA; major species at pH 7.3. It is an omega-carboxyacyl-CoA(5-) and a monocarboxylic acid anion. It is a conjugate base of a 3-carboxy-3-hydroxypropanoyl-CoA.	CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(C(=O)[O-])O)O
110635	The molecule is an organic heterotricyclic compound that is a fluoroquinolone antibiotic derived from ciprofloxacin by substitution of the cyclopropyl group at position 1 with a 2-naphthyl group. It exhibits antibacterial activity due to its inhibition of DNA gyrase and topoisomerase IV enzymes. It has a role as an antibacterial drug. It is an organic heterotricyclic compound, a carbamate ester, and a fluoroquinolone.	C[C@H]1CN(CC2=C1C(=O)N(C(=O)N2C3=CC4=C(C=C3)OCO4)C)C5=CC=CC=C5
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 an undecyl group. The configuration at positions 2 and 6 is unknown or unspecified. It has a role as an antifungal agrochemical. It is a member of morpholines and a tertiary amino compound.	CCCCCCCCCCCN1CC(OC(C1)C)C
33605	The molecule is a member of the class of pyrimidines that is pyrimidin-5-ylmethanol in which one of the hydrogens attached to the carbon bearing the hydroxy group is replaced by a 2,5-dichlorophenyl group. It is a tertiary alcohol, a member of monochlorobenzenes, and a member of pyrimidines.	C1=CC=C(C=C1)(C(C2=CC=C(C=C2)Cl)Cl)(C3=CN=CN=C3)O
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 dianion. It is a conjugate base of a 5,10-methylenetetrahydromethanopterin.	C[C@H]1[C@@H]2[C@H](N(CN2C3=C(N1)N=C(NC3=O)N)C4=CC=C(C=C4)C[C@@H]([C@@H]([C@@H](CO[C@@H]5[C@@H]([C@@H]([C@H](O5)COP(=O)([O-])O[C@@H](CCC(=O)[O-])C(=O)[O-])O)O)O)O)O)C
119058222	The molecule is a docosanoid anion that is the conjugate base of (13S,14S)-epoxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion, a long-chain fatty acid anion and a polyunsaturated fatty acid anion. It is a conjugate base of a (13S,14S)-epoxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid.	CC/C=C\C/C=C\C[C@H]1[C@@H](O1)/C=C/C=C/C=C\C/C=C\CCC(=O)[O-]
76962957	The molecule is an ammonium salt resulting from the formal reaction of the carboxy group of (R)-imazaquin with 1 mol eq. of ammonia. It contains a (R)-imazaquin(1-). It is an enantiomer of a (S)-imazaquin-ammonium.	CC(C)[C@@]1(C(=O)NC(=N1)C2=NC3=CC=CC=C3C=C2C(=O)[O-])C.[NH4+]
9929643	The molecule is a macrolide that is the 7-oxo derivative of zeaenol (the 5Z 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.	C[C@H]1O[C@H]2O[C@H]([C@@H]1C)C(=C(CC(=O)[C@](C)(O2)C)C)O
9953940	The molecule is a member of the class of pyrazoles that is 1H-pyrazole that is substituted at positions 1, 3, 4, and 5 by 2,6-dichloro-4-(trifluoromethyl)phenyl, cyano, (trifluoromethyl)sulfanediyl, and amino groups, respectively. It is a nitrile, a dichlorobenzene, a primary amino compound, a member of pyrazoles, and a member of (trifluoromethyl)benzenes.	C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)SC(F)(F)F)N)Cl)C(F)(F)F
19770548	The molecule is a glycol that is triacontane bearing two hydroxy substituents located at positions 1 and 2. It derives from a hydride of a triacontane.	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(CO)O
135912260	The molecule is a pyridine dicarboxylate dianion, a conjugate base of 5-(3-carboxy-3-oxoprop-1-en-1-yl)-4-hydroxy-6-oxo-1,6-dihydropyridine-2-carboxylic acid. It has both carboxylic acid groups deprotonated. It is a carboxylic acid dianion and a monohydroxypyridine.	C1=C(NC(=O)C(=C1[C@H](/C=C/C(=O)C(=O)[O-])[O-])O)C(=O)[O-]
12590335	The molecule is an aminodiol with a 14-carbon backbone and a hydroxy group at positions 1 and 3. The molecule has an amino group at position 2 and has (2S,3R)-configuration. It belongs to the sphingoid class of compounds and derives from a tetradecane.	CCCCCCCCCC[C@H]([C@H](CO)N)O
36687778	The molecule is a chlorphenamine derivative, featuring a central nitrogen with a positive charge, linking two benzene rings. It is a member of biphenyls and an organoammonium salt. It can act as a histamine H1-receptor antagonist and may have potential use in allergy treatment.	C[C@@H]1CCCN1C(/C=C/C2=CC=CC=C2)C[NH3+]
56951734	The molecule is a beta-D-glucosyl-(1<->1')-N-acylsphinganine in which the acyl group specified is hexadecanoyl. It has a role as a mouse metabolite. It derives from a hexadecanoic acid.	CCCCCCCCCCCCCCCC(=O)N[C@@H](COC1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H](CCCCCCCCCCCCCCC)O
9908268	The molecule is a phosphoaminodiol that consists of propane-1,3-diol having amino and 2-(4-octylphenyl)ethyl substituents at the 2-position, with an additional phosphate group attached. It has roles in various biological processes, including as a sphingosine 1-phosphate receptor modulator, an immunosuppressive agent, a prodrug, an antineoplastic agent, and a sphingosine-1-phosphate receptor agonist. It is a primary amino compound and a conjugate base of a phosphoaminodiol(1+).	CCCCCCCCC1=CC=C(C=C1)CCC(CO)C(CO)N.OP(=O)(O)O
6992367	The molecule is a dipeptide composed of L-glutamic acid and L-leucine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-glutamic acid and a L-leucine.	CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)N
91851111	The molecule is a branched amino nonasaccharide featuring a hexasaccharide linear chain composed of beta-D-galactose, N-acetyl-beta-D-glucosamine, alpha-D-mannose, beta-D-mannose, and two N-acetyl-beta-D-glucosamine residues sequentially linked (1->4), (1->2), (1->3), (1->4) and (1->4). To the beta-D-mannose residue, a beta-D-galactosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->3)-alpha-D-mannosyl trisaccharide branch is (1->6)-linked. The molecule serves as an epitope and is classified as an amino nonasaccharide and a glucosamine oligosaccharide.	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)NC(=O)C)O)O)NC(=O)C)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O)O)NC(=O)C)O
6436223	The molecule is a macrolide consisting of a 16-membered lactone ring with two side chains and an additional six-membered oxane ring which is substituted by two hydroxy, two methoxy, and an ethyl group. It also has four double bonds and is a secondary metabolite, displaying antifungal and cytotoxic activities. The molecule is derived from a polyketide biosynthetic pathway and has a role as an antifungal agent, a metabolite, and an EC 3.6.3.14 (H(+)-transporting two-sector ATPase) inhibitor. It is a macrolide, a cyclic hemiketal, a member of oxanes, a secondary alcohol, an enoate ester, and a tetrol.	CC[C@@H]1C[C@@H](O[C@@H]([C@H]1O)C)C=CC=C[C@@H]2[C@H]([C@@H](C[C@@]([C@@H]2C)(C)O)O)C=C[C@@H]([C@@H](C[C@@H]([C@H]3[C@@H](C[C@@@@]34O3)C(=O)O4)C)O)C
439715	The molecule is a 2',3'-cyclic UMP, a cyclic pyrimidine ribonucleotide that is obtained by cyclization of the 2'- and 3'-hydroxy groups of UMP. It has a role as a human metabolite.	C1=CN(C(=O)NC1=O)[C@H]2[C@H]3[C@@H]([C@H](O2)CO)OP(=O)(O3)O
90657180	The molecule is a glutathione conjugate featuring an S-(3-methylthiopropyl) group bound to glutatione's thiol and a N-hydroxyimidothioate substituent. It is an S-substituted glutathione and a N-hydroxyimidothioate. 	CSC[C@H](C)\C(=N\O)\SC[C@@H](C(=O)NCC(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+]
4419940	The molecule is a nitrobenzoic acid having the nitro group at the 4-position. It derives from a benzoic acid. It is a conjugate acid of a 4-nitrobenzoate.	C1=CC=C(C(=C1)C(=O)[O-])C(=O)C2=CC=C(C=C2)[N+](=O)[O-]
58321253	The molecule is an organic salt that is 4-aminobenzenediazonium in which one of the phenyl groups is substituted at the para position by a sulfo group, while the other is substituted at a meta position by a sulfo group. The sodium cation balances the charge of the sulfonate anions. It is a member of azobenzenes and an organosulfonate. It is a conjugate acid of a 4-aminoazobenzene-3,4'-disulfonate.	C1=CC(=CC=C1N=NC2=CC(=C(C=C2)N)S(=O)(=O)[O-])S(=O)(=O)[O-]
90657283	The molecule is a nucleotide-sugar oxoanion having thymine as the nucleobase and 4-dehydro-2,3,6-trideoxy-alpha-D-glucose as the sugar component. It has a role as a bacterial metabolite. It derives from a dTDP-D-glucose(2-). It is a conjugate base of a dTDP-4-dehydro-2,3,6-trideoxy-alpha-D-glucose.	C[C@@H]1[C@H](C(=O)C[C@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O
72551476	The molecule is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,27Z,30Z,33Z,36Z,39Z)-hexatetracontahexaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,27Z,30Z,33Z,36Z,39Z)-hexatetracontahexaenoyl-CoA.	CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O
43594	The molecule is a cephalosporin compound with a thione group and a sulfamate-fused tetrazole moiety at position 3, and a phenylacetamido functional group at position 7. It has a role as an antibacterial agent and exhibits activity against a broad range of Gram-positive and Gram-negative bacteria. The molecule is a member of cephalosporins, sulfamates, and thioketones.	C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)O)C(=O)O)CSC4=NN=NN4CS(=O)(=O)O
521293	The molecule is a fulminate compound that consists of a negatively charged oxygen atom bonded to a positively charged nitrogen atom, which is triple-bonded to a carbon atom. It is a one-carbon compound and has a role as an explosive and a chemical reagent. It is a member of fulminates.	C#[N+][O-]
132472305	The molecule is a phosphatidylglycerol (18:2/16:1) in which the 1- and 2-acyl groups are specified as linoleoyl and (3E)-hexadecenoyl respectively. It has a role as a Brassica napus metabolite. It is a phosphatidylglycerol (18:2/16:1) and a L-alpha-phosphatidylglycerol.	CCCCCCCCCCCC/C=C/CC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCCC/C=C\CC)COP(=O)(O)OCC(CO)O
78373	The molecule is a secondary amine containing two ether groups in which the nitrogen is bonded to two methyl groups and an ethoxy and a methoxy group. It is used as a solvent, a plasticizer, and as a chemical intermediate for the synthesis of various compounds. It is a secondary amine, an ether, and a methyl ester.	COC(=O)N(C)C
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 benzoate ester, a dihydroagarofuran sesquiterpenoid, a macrolide, a pyridine alkaloid and a sesquiterpene alkaloid.	C[C@H]1[C@@H](C(=O)O[C@H]2[C@@H]([C@@H]([C@]3([C@@H]([C@@H]([C@@H]4[C@H]([C@@]3([C@@]2(C)O)O[C@]4(COC(=O)C5=C1C=CN=C5)C)OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)O)C
10366522	The molecule is a pentacyclic triterpenoid with formula C29H40O5, originally isolated from Tripterygium sp. It has a role as a plant metabolite. It is a member of catechols, a pentacyclic triterpenoid, a hydroxy monocarboxylic acid, and a cyclic terpene ketone.	CC1=C2CC[C@H]3[C@](C2=C(C1=O)O)(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4C[C@](CC5)(C)C(=O)O)C)C)C)C
6993401	The molecule is a dipeptide formed by the condensation of L-tryptophan and L-alanine. It has a role as a metabolite. It derives from a L-tryptophan and a L-alanine.	C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)N[C@@H](C)C(=O)O)N
1978	The molecule is a carbamate ester that results from the reaction of acebutolol with isopropyl dihydrogen phosphate. It is a secondary alcohol, a member of acetamides, and a secondary amino compound. It has a role as an acebutolol derivative and an opioid analgesic.	CC(=O)C1=CC=C(C=C1)OCC(CNC(C)C)OCC(=O)C
71296164	The molecule is a member of the class of kanamycins that is kanamycin X in which the 4'-hydroxy group has been oxidized to the corresponding ketone. It has a role as a bacterial metabolite. It is a conjugate base of a 4'-dehydroxy-4'-oxo-kanamycin X(4+).	C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)O)O)O[C@@H]3[C@@H]([C@H]([C@H](O3)C=O)O)N)O)N
54686764	The molecule is tetracycline hydrochloride, a hydrochloride salt resulting from the reaction of tetracycline with one equivalent of hydrogen chloride. It is an antibiotic used to treat bacterial infections, including acne, pneumonia, and Lyme disease. It has a role as an antibacterial drug, inhibiting protein synthesis in bacteria by binding to the 30S ribosomal subunit.	CN(C)[C@H]1[C@@H]2C[C@@H]3[C@@H](C4=C(C=CC(=C4C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)O)O)Cl)O.Cl
130904	The molecule is a steroid ester, an acetate ester, a tertiary amino compound, a 20-oxo steroid, and a 3-oxo-Delta(4) steroid. It has a role as an abortifacient, a contraceptive drug, a synthetic oral contraceptive, and a hormone antagonist. It derives from a hydride of an estrane.	CC(=O)O[C@@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C=C4C(=O)C=CC[C@]34C)N(C)C5=CC=C(C=C5)N(C)C)C
70680268	The molecule is an anion formed by deprotonation of the phenolic group in a C-nitro compound of phenylacetaldehyde, where the positions 3 and 4 on the phenyl ring are substituted by nitro and hydroxy groups, respectively. It is a member of phenylacetaldehydes and a member of 2-nitrophenols. It is a conjugate base of a 4-hydroxy-3-nitrophenylacetaldehyde.	C1=C(C=C(C=C1[N+](=O)[O-])O)C=O[O-]
86289376	The molecule is a 2-acyl-sn-glycero-3-phosphoserine(1-) with arachidonoyl as the 2-acyl group. It derives from an arachidonic acid. It is the conjugate base of 2-arachidonoyl-sn-glycero-3-phospho-L-serine(1-) and is the major species at pH 7.3.	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](CO)COP(=O)([O-])OC[C@@H](C(=O)[O-])N
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, an isoprenyl group at position 2, and a geranyl group at position 4. It is isolated from medicinal plants and has roles as a metabolite, an antioxidant, and a plant metabolite. It is a member of xanthones and an aromatic ether.	CC(=CCC1=C(C(=C(C2=C1OC3=CC(=C(C=C3C2=O)OCC(C)=CCCC(C)C)O)O)C)O)C
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+).	C[N+](C)(C)CCOP(=O)([O-])OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O
441107	The molecule is a 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.	CC1=C2C=CC=C(C2=C(C3=C(C4=C(C=C13)C(=O)N)O)O)O
49852315	The molecule is a hydroxyaurone that is aurone substituted by hydroxy groups at positions 4, 6, 3' and 4', and a negative charge at position 7. It has a role as a plant metabolite and an antioxidant. It derives from an aurone and acts as a conjugate base of an aureusidin-7-ol.	C1=CC=C2C(=[O-])C(=CC3=C2OC=C3C4=CC(=CC(=C4N)O)O)O1
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 toluenes.	CCCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)C
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-).	C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=NC(=N3)N)N
216283	The molecule is a monosaccharide derivative that is beta-D-glucopyranose in which the hydroxy group at position 1 is substituted by a [(2R)-2-(2-oxo-7-oxo-2,3-dihydro-7H-furo[3,2-g][1]benzopyran-9-yl)propan-2-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.	COC1=C(C=CC(=C1)C[C@H]2COC(=O)[C@@H]2CC3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)O
28928	The molecule is a silyl chloride consisting of a central silicon atom covalently bound to one chloro, three methyl groups, and a tert-butyl group. It is a derivative of chlorotrimethylsilane with an additional methyl group and has a role as a chromatographic reagent and a derivatisation agent in various analytical applications.	C(C)(C)[Si](C)(C)Cl
67495	The molecule is a polycyclic aromatic compound and a member of thioxanthenes. It is characterized by a tricyclic structure with two benzene rings fused to a central thiophene ring. It has a role as a chromophore and a fluorophore.	C1=CC=C2C(=C1)SC3=CC=CC=C3S2
91826591	The molecule is a dianionic oxoacid and an acyl monophosphate. It is formed by deprotonation of the phosphate OH groups. It is a conjugate base of a dianionic oxoacid and a conjugate acid of a trianionic oxoacid.	O=C(O)OP(=O)(O)[O-]
60962	The molecule is a phenylhydrazine substituted at the para position by an amino group. It is a member of phenylhydrazines and has a role as a proton donor. It forms a salt upon reaction with a chloride anion.	C1=CC=C(C=C1)NN.Cl
9863607	The molecule is a fused tricyclic ring system with a phenol and an α,β-unsaturated ketone moiety, isolated from the plant Euphorbia pulcherrima. It has a role as a metabolite and a plant toxin. It is an organic heterotricyclic compound, a phenol, a cyclic ether, a tertiary alcohol, a ketone, and an α,β-unsaturated carbonyl compound.	CC1=C[C@@H]2[C@](C(=C1)C)(CCC[C@@]2(C)C=C(C)C=C)O
6329	The molecule is the simplest member of the class of nitriles and is a chemically stable, colorless liquid. It is a polar solvent and used as a starting material in the synthesis of many organic compounds. It is a nitrile and an aliphatic nitrile. It is a cyaniding and a one-carbon compound. It derives from a hydrogen cyanide.	CN
439713	The molecule is an optically active form of allantoin with (R)-(-)-configuration. It has a role as a human metabolite and a mouse metabolite. It is an enantiomer of a (S)-(+)-allantoin.	[C@H]1(C(=O)NC(=O)N1)NC(=O)N
45480563	The molecule is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at C-1 and C-2 are hexadecanoyl and 12-[(7-nitrobenz-2-oxa-1,3-diazol-4-yl)amino]dodecanoyl, respectively. It has a role as a fluorescent probe and is derived from a nitrobenzoxadiazole.	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCNC1=CC=C(C2=NON=C12)[N+](=O)[O-]
129900409	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.	CC(CC(=O)O[C@H]1[C@H]([C@H](O[C@H]([C@@H]1O)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)O[C@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)O)OC=C(O)C(=O)C=C)O)CO)CO)CO)O)CO)O)O[C@@H]5[C@@H]([C@H](O[C@H]([C@@H]5O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)[O-])O[C@H]7[C@@H]([C@H]([C@H]([C@@H](O7)C(=O)[O-])O)O)O)O)OC(=O)C)O)O)CO
12735706	The molecule is a gamma-lactone that is cyclohexanone which is substituted at position 2 by a pentyl group. It is a monocyclic compound, a saturated heteromonocyclic parent, and a gamma-lactone. It derives from a cyclohexanone.	CCCC1CCC(=O)O1
522777	The molecule is a monohydroxyacetophenone that is alkyl-substituted at the 4-position, and has a role as a fruit and vegetable metabolite. It is a member of phenols and a monohydroxyacetophenone.	CC1=CC(=C(C=C1)O)C=O
51351660	The molecule is a dTDP-sugar having 4-acetamido-4,6-dideoxy-D-glucose as the sugar component. It derives from a dTDP-D-glucose. It is a conjugate acid of a dTDP-4-acetamido-4,6-dideoxy-D-glucose(2-).	C[C@@H]1[C@@H]([C@@H]([C@H](C(O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O)NC(=O)C
70698390	The molecule is a phosphorodithioate ester in which a phenyl group, a methyl group, and a 4-oxopent-1-yne group are bonded to the phosphorus. It is an aromatic ether, an organophosphate ester, and a phosphorodithioic acid O-methyl ester.	C#CCC(=O)OP(C1=CC=CC=C1OC)C
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.	C1[C@@H](C(=O)N1[C@H]([C@H](C2=CC=C(C=C2)O)C(=O)O)N)NC(=O)[C@@H](C3=CC=C(C=C3)O)N
49866746	The molecule is a 2'-deoxycytidine phosphate with an iodine atom replacing the hydrogen at position 5 on the cytosine ring. It is a 2'-deoxycytidine phosphate and an organoiodine compound. It derives from a dCTP.	C1[C@@H]([C@H](O[C@H]1N2C=C(C(=NC2=O)N)I)COP(=O)(O)O)O
71581172	The molecule is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (18Z,21Z,24Z,27Z)-triacontatetraenoyl-CoA; major species at pH 7.3. It is an unsaturated fatty acyl-CoA(4-) and an ultra-long-chain fatty acyl-CoA(4-). It derives from a (18Z,21Z,24Z,27Z)-triacontatetraenoic acid. It is a conjugate base of a (18Z,21Z,24Z,27Z)-triacontatetraenoyl-CoA.	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O
129011096	The molecule is a steroid glucuronide anion that is the conjugate base of 4-hydroxyestrone 4-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 4-O-(beta-D-glucuronide).	C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O
161748	The molecule is a chromone derivative that is chromone substituted at position 3 with a (6-hydroxy-4-methoxy-3-oxo-2,3-dihydro-1H-benz[f]isochromen-5-yl)methyl group. It has been isolated from the heartwood of Cordia alliodora. It has a role as an antioxidant and a plant metabolite. It is a chromone and a member of benzofurans.	CC(=O)C(CCCC1=CC(=C(C=C1)O)OC)=CC=2C=C(C=CC2)O
129320481	The molecule is a tetrahydroxyisoflavan that is a (3S,4R) stereoisomer. It has four hydroxy groups at positions 2', 4', 4, and 7. It is a plant metabolite and has a role in exerting anti-inflammatory and antioxidant effects. It belongs to the class of hydroxyisoflavans and derives from a (S)-isoflavan.	C1=CC(=C(C=C1)[C@H]2[C@H](CC3=C(C=C(C(=C3O2)O)O)O)O)O
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.	CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N)C)CCCNC(=N)N)CC(C)C)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)CO)CCC(=O)N)C)CC5=C(N=CC=C5)Cl)CC6=C(C=CC7=CC=CC=C76)C
6857777	The molecule is a nucleoside 5'-triphosphate(3-) arising from deprotonation of the triphosphate OH groups of uridine 5'-triphosphate (UTP); 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 UTP.	C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OP(=O)(O)[O-])O)O
45480596	The molecule is a tetrasaccharide consisting of alpha-D-glucopyranose, beta-D-galactopyranose, D-glucopyranose, and D-galactopyranose residues joined in sequence by a combination of (1->4) and (1->6) glycosidic bonds. It is a complex carbohydrate and has structural roles in biological systems as well as roles in energy storage and metabolism.	C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)O[C@H]4[C@H]([C@@H]([C@H](O4)O)O)O)CO)O)O)CO)O)O)O)O
9548843	The molecule is a fatty alcohol that is tetracosane substituted by a hydroxy group at position 9. It has a role as a plant metabolite. It derives from a hydride of a tetracosane.	CCCCCCCCCCCCCCCC(O)CCCCCCCCCCCCCC
6419	The molecule is a member of the class of chloroethanes that is ethane in which all the hydrogens are replaced by chloro groups. It has a role as a carcinogenic agent and a refrigerant. It is a chlorocarbon and a member of chloroethanes.	CC(Cl)(Cl)(Cl)CCl
51351805	The molecule is a branched amino tetrasaccharide consisting of a beta-D-galactopyranosyl-(1->4)-beta-D-N-acetylglucosamine disaccharide with a beta-D-galactopyranosyl-(1->4)-D-glucose disaccharide connected via a (1->6) linkage. It is an amino tetrasaccharide and a glucosamine oligosaccharide.	C[C@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)NC(=O)C)O[C@H]4[C@@H]([C@H]([C@H](O[C@H]([C@@H]4O)O)CO)O)O)CO)O)O
25010744	The molecule is an N,N-dihydroxy-alpha-amino acid having a 9-thiaundecyl substituent at the 2-position. It derives from a hexahomomethionine. It is a conjugate acid of a N,N-dihydroxyhexahomomethioninate.	CSCCCCCCCCC(C(=O)O)N(O)O
20843370	The molecule is an alkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a N-(sulfooxy)propanimidoyl group at the anomeric sulfur. It is a conjugate acid of a propylglucosinolate.	CCC/C(=N/OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
7361	The molecule is a furan carrying a hydroxymethyl substituent at the 2-position. It is a member of furans and an aromatic primary alcohol.	C1=C(OC=C1)CO
102571794	The molecule is conjugate base of 20-hydroxy-leukotriene B4 arising from deprotonation of the carboxylic acid function. It has a role as a human metabolite. It is a conjugate base of a 20-hydroxy-leukotriene B4.	CCCCC/C=C\C[C@H](/C=C/C=C/C=C\[C@H](CCCC(=O)O)O)O.CC(O)
71388	The molecule is a mixture of three compounds: (1) a tert-butyl phenol, in which the phenol is substituted with two tert-butyl groups at positions 2 and 6, which is a member of phenols, (2) formaldehyde, which is a simple aldehyde, and (3) ethylene oxide, which is a cyclic ether containing an oxirane ring. The mixture is commonly encountered in chemical reactions and syntheses.	OC[C@@H](O)COCC1=CC=C(C=C1)C(C(C)(C)C)C(C)(C)C.OCC2=CC=C(C=C2[C@H](O[CH2CH2O]{1,8}[H])C(C)(C)C)C(C)(C)C
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.	C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)OS(=O)(=O)O
16219987	The molecule is a monoterpenoid indole alkaloid that is strychnidine bearing a keto substituent at the 10-position and a chloride counterion. It has a role as an avicide, a glycine receptor antagonist, a cholinergic antagonist, a rodenticide and a neurotransmitter agent. It is a monoterpenoid indole alkaloid and an organic heteroheptacyclic compound. It is a conjugate base of a strychnine(1+). It derives from a hydride of a strychnidine.	C1CN2CC3=CCO[C@H]4CC(=O)N5[C@H]6[C@H]4[C@H]3C[C@H]2[C@@]61C7=CC=CC=C75.Cl
784	The molecule is a diatomic oxygen, a simple inorganic molecule consisting of two oxygen atoms bound together by a double bond. It is essential for life, participating in various biological processes such as respiration and photosynthesis. It is a gas molecular entity and a member of diatomic oxygen species.	OO
70678534	The molecule is a hydroxy dicarboxylic acid which is a hex-3-enedioic acid bearing hydroxyl substituent at position 2. It has a role as a fungicide and a plant metabolite. It is a hydroxy dicarboxylic acid and an enone.	C(=C\C(=O)O)\C(=O)/C=C/O
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.	CC(=CCC1=C(C2=C(C3=C1OC(C=C3)(C)C)O[C@@H](CC2=O)C4=CC(=C(C=C4)OC)OC)C)
72551525	The molecule is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,17Z,20Z,23Z,26Z,29Z)-tetratriacontahexaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,17Z,20Z,23Z,26Z,29Z)-tetratriacontahexaenoyl-CoA.	CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O
124079391	The molecule is a monoterpenoid indole alkaloid with formula C21H22N2O3, isolated from the seeds of Strychnos nux-vomica. It has a role as a plant metabolite. It is a delta-lactam, a monoterpenoid indole alkaloid, an olefinic compound, an organic heterohexacyclic compound, a primary alcohol, an aromatic ether and a tertiary amine oxide.	C1CN2C/C(=C/CO)/[C@@H]3C[C@H]2[C@@]14[C@@H]5[C@H]3[C@@H](CCC(=O)N5C6=CC=CC=C46)O
47528	The molecule is a pyridinecarboxamide that is nicotinamide substituted with a hydroxyethanimine group at the carbamoyl nitrogen atom and a nitro group at position 6. It has a role as a xenobiotic and an environmental contaminant. It is a pyridinecarboxamide, a nitro compound and an organic nitrate ester. It derives from a nicotinamide.	C1=CN=CC=C1C(=O)NCCO[N+](=O)[O-]
24892731	The molecule is a long-chain fatty acid ester derived from the condensation of hexadecanoic acid with geranylgeraniol. It has a role as a human metabolite and a plant metabolite. It is a conjugated polyene and a diterpenoid. It derives from a geranylgeraniol and a hexadecanoic acid.	CCCCCCCCCCCCCCCC(=O)O[C@@H](CCCC(=O)O)C(C)(C)CCCCCC[C@@H](O)/C=C(/[C@@H](CCCCCC(C)CCCCC)C(C)(C)C)/C=C/[C@@H](CCCCCC(C)CCCCC)C(C)(C)C
122198249	The molecule is a hydroperoxy docosapentaenoic acid derivative that is the conjugate base of (7Z,10Z,12E,16Z,19Z)-14-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,12E,16Z,19Z)-14-hydroperoxydocosapentaenoic acid.	CCC/C=C\C/C=C\C/C=C\C/C=C\C[C@@H](C/C=C\CCCCCC(=O)[O-])OO
102453304	The molecule is an amino trisaccharide derivative having a 2-phenylvinyl group, cyano group, and an acetamido group as substituents. It has a role as a chromogenic compound. It is an amino trisaccharide and a member of phenylethylenes. It derives from a D-galactopyranose.	CC(=O)NC1=C(C=C(OC2=C(C3C(C(C(C(O3)C)OC)O)O)C(O2)=O)C=C1)C=[N+]=[C-]
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.	C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]([C@@H](CO)O)[C@H](CO)O)O)O)O
643327	The molecule is the (R)-enantiomer of 3-phenyllactic acid. It is a (2R)-2-hydroxy monocarboxylic acid and a 3-phenyllactic acid. It is a conjugate acid of a (R)-3-phenyllactate. It is an enantiomer of a (S)-3-phenyllactic acid.	C1=CC=C(C=C1)C[C@H](C(=O)O)O
3078139	The molecule is a member of the class of pyrazoles that is 1H-pyrazole that is substituted at positions 1, 3, 4, and 5 by 2,6-dichloro-4-(trifluoromethyl)phenyl, cyano, (trifluoromethyl)sulfinyl, and amino groups, respectively. It is a nitrile, a dichlorobenzene, a primary amino compound, a member of pyrazoles, a sulfoxide and a member of (trifluoromethyl)benzenes.	C1=C(C=C(C(=C1Cl)N2C(=C(C(=NN2)C#N)S(=O)(=O)C(F)(F)F)N)Cl)C(F)(F)F
2689	The molecule is 4-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)pyrrolo[1,2-a]quinoxaline, a heterocyclic compound containing a pyrrolo[1,2-a]quinoxaline skeleton with nitrogen atoms at positions 1 and 2 and a trifluoromethyl group and 4-methylpiperazin-1-yl group at positions 4 and 7, respectively. It is a serotonergic agonist and has been used in the synthesis of serotonergic receptor ligands.	CN1CCN(CC1)C2=NC3=C(N4C2=CC=C4)C=CC(=C3)C(F)(F)F
13454957	The molecule is a methylated naphthoic acid carrying a carboxy group at position 1 and a methyl group at position 5. It has a role as a fungal xenobiotic metabolite and a bacterial xenobiotic metabolite. It is a conjugate acid of a 5-methyl-1-naphthoate.	CC1=CC=C2C(=C1)C=CC=C2C(=O)O
5238	The molecule is a sodium iodide salt with one sodium (Na+) cation and one iodide (I-) anion. It has a role as an anti-thyroid drug and a radiopaque medium. It is a sodium salt and an inorganic iodide.	[Na+].[I-]
70680348	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-).	CC(C)CCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O
191796	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.	COC1=C(C(=C(C(=C1)C2=CC(=C(C=C2)O)O)OC)O)C3=CC=C(C=C3)O
91826524	The molecule is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3beta-hydroxychola-5,20(22)-dien-24-oic acid. It is a conjugate acid of a 3beta-hydroxychola-5,20(22)-dien-24-oyl-CoA(4-).	C/C(=C/CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)/[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5CC=C7[C@@]6(CC[C@@H](C7)O)C)C
445457	The molecule is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of glycine. It is a tautomer of a glycine.	C(C(=O)O)[NH3+]
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-).	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)OP(=O)(O)O)O)O)O)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
21668242	The molecule is an alkane-alpha,omega-diammonium(2+) that is the dication of cadaverine (1,5-pentanediamine) arising from protonation of both primary amino groups; major species at pH 7.3. It has a role as a human metabolite and a plant metabolite. It is a conjugate acid of a cadaverine.	CNCCC[NH2+][NH3+]
45266792	The molecule is a C75 alpha-mycolic acid produced by Mycobacterium tuberculosis having a C48 meromycolic chain with one cis cyclopropyl function, one methoxy function and one methyl subsituent, and a saturated C26 alpha-branch. It has a role as a bacterial metabolite and an allergen. It is a mycolic acid and a hydroxy fatty acid.	CCCCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(O)C(C)CCCCCCCCCCCCCCCCCC)O)C(=O)[O-]
440184	The molecule is an oxo carboxylic acid that is pyruvic acid in which one of the methyl hydrogens is substituted by a 4-hydroxyphenyl group. It has a role as a human metabolite. It is an oxo carboxylic acid and a member of phenols. It derives from a pyruvic acid. It is a conjugate acid of a 3-(4-hydroxyphenyl)pyruvate.	C1=CC(=C(C=C1C=C(C(=O)O)O)I)O
5277135	The molecule is a synthetic, second-generation fluoroquinolone containing a cyclopropyl moiety. It has a primary amine functional group, a fluoro- and a chlorophenyl group at position 6 and 7, respectively. It is structurally and pharmacologically related to nalidixic acid and used in the treatment of urinary tract infections, respiratory infections, and skin infections. It exhibits potent activity against a broad spectrum of Gram-positive and Gram-negative bacteria by inhibiting DNA gyrase, an essential bacterial enzyme involved in DNA replication.	C[C@H](C)[C@H](CO)C(=O)N1C=CC=C2C(=C1OC)C(=O)C3=C(C2=O)C=C(C=C3)CC4=CC(=C(C=C4)Cl)F
71296160	The molecule is a sterigmatocystin that is the 11-hydroxy-8-O-methyl derivative of dihydrosterigmatocystin. It has a role as a metabolite. It is a member of sterigmatocystins and a cyclic acetal. It derives from a dihydrosterigmatocystin.	COC1=C2C(=C(C=C1)O)OC3=C4[C@@H]5CCO[C@@H]5OC4=CC(=C3C2=O)OC
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.	COC(=O)[C@H](C[C@@H]1[C@@H]([C@H](O[C@]1(CO)OC(=O)OC[C@@H]([C@H](CO)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)OC(=O)C[C@@H]3[C@H]([C@@H]([C@H]([C@H](O3)CO)OC(=O)C)O)O)O)OC(=O)C)O)O[C@H]4[C@@H]([C@H](O[C@H]([C@@H]4O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)O)O)O)O)O)CO)O)O)CO)O
51351654	The molecule is a carbohydrate acid derivative anion that results from the global deprotonation of the N-sulfo group of D-glucuronic acid N-sulfate; major species at pH 7.3. It is an organic sulfamate oxoanion, a carbohydrate acid derivative anion, and a glucuronic acid derivative. It is a conjugate base of D-glucuronic acid N-sulfate.	C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)N)O)OS(=O)(=O)[O-])O
45266906	The molecule is a pyrazolidine derivative that is a monocarboxylic acid amide substituted at nitrogen by a 5-carboxypentyl chain and an N-(2-chloroethyl)aminoethyl group. The molecule has both an anionic and a cationic part, forming an internal salt. It is a member of pyrazolidines and monocarboxylic acid amides.	CCCCC(C(=O)NCCCCCC(=O)C1C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)O.[Cl-]
443290	The molecule is a 3-(cis-5,6-dihydroxycyclohexa-1,3-dienyl)propanoic acid. It is a conjugate acid of a 3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]propanoate. It is an enantiomer of a 3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]propanoic acid.	C1=C[C@@H]([C@H](C(=C1)CCC(=O)O)O)O
5976	The molecule is a primary aliphatic amine that is ammonia in which two of the hydrogens are substituted by two equal and interchangeable methyl groups. It is an alkylamine and a member of dimethylamines. It has a role as a domestic allergen and a human xenobiotic metabolite. It is a conjugate acid of a dimethylamine anion.	CN(N)C
10917111	The molecule is a 1,3,5(10)-estratrien-17-one derivative with an additional alkyne group and a 3-methyluracil moiety. The molecule has a role as a mammalian metabolite and a genistein metabolite. It is a tetracyclic triterpenoid, a pyrimidone and a hydroxyketone.	C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2C=CC(=C3)C=1NC(=O)N1)C
44232492	The molecule is a dipeptide composed of L-leucine and L-glutamine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-leucine and a L-glutamine.	CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)N)N
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.	CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4[C@@]3(CC[C@H](C4)O)C)C
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-alanine. It is a purine ribonucleoside 5'-monophosphate and a L-alanine derivative. It derives from an adenosine 5'-monophosphate. It is a conjugate acid of a L-alanyl-AMP(1-).	CC([C@@H](C(=O)OP(=O)(OC1C(OP(=O)(O)O)OC(C1O)N2C=NC3=C(N=CN=C32)N)N)O)O
135738580	The molecule is a biopterin in which the 1,2-dihydroxypropyl group has (1S,2R)-configuration; an enantiomer of a L-erythro-biopterin. It has a role as a metabolite and an Escherichia coli metabolite.	CC(C(C1=CN=C2C(=N1)C(=O)NC(=N2)N)O)O
4929	The molecule is a diamino-1,3,5-triazine that is N,N'-dipropan-2-yl-1,3,5-triazine-2,4-diamine substituted by a methylsulfanyl group at position 6. It has a role as a herbicide, an environmental contaminant, and a xenobiotic. It is a methylthio-1,3,5-triazine and a diamino-1,3,5-triazine.	CC(C)NC1=NC(=NC(=N1)SC)NC(C)C
131801225	The molecule is an organophosphate oxoanion that is the conjugate base of a beta-D-mannosyl 4,8,12,16,20-pentamethylheptacosyl phosphate, arising from deprotonation of the phosphate OH group; major species at pH 7.3. It is a conjugate base of a beta-D-mannosyl C32-phosphomycoketide and a mannose phosphate.	CCCCCCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCOP(=O)([O-])O[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
54684893	The molecule is a member of the class of furans that is furan-2(5H)-one which is substituted by a 2-hydroxyphenyl group at position 5 and a pyridy-3-yl group at position 3. It is a member of furans, a member of phenols, and a member of pyridines.	O=C1C=CC(=C(O1)O)c2ccccn2
91856782	The molecule is a branched trisaccharide that is beta-D-Galp-(1->3)-beta-D-Glcp in which the hydroxy group at position 4 of the gluocopyranose moiety has been converted to the corresponding beta-D-glucopyranoside. It is a trisaccharide, a beta-D-galactoside and a beta-D-glucoside. It derives from a beta-D-Galp-(1->3)-beta-D-Glcp.	C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@H]3[C@@H]([C@H](OC([C@@H]3O)O)CO)O)CO)O)O)O)O
443326	The molecule is the indole alkaloid cation that is the conjugate acid of 16-hydroxytabersonine, arising from protonation of the tertiary amino function; major species at pH 7.3. It is a conjugate acid of a 16-hydroxytabersonine.	CC[C@]12C[C@@](C3=NC4=C([C@]53[C@H]1N(CC5)CC=C2)C=CC(=C4)OC)(C(=O)OC)O
12546498	The molecule is an ethyl 2-(dimethylamino)-1-phenylcyclohex-3-ene-1-carboxylate that has R configuration at the carbon bearing the phenyl group and S configuration at the carbon bearing the dimethylamino group. The opioid analgesic tilidine is the racemate comprising equimolar amounts of dextilidine and its enantiomer, ent-dextilidine. A prodrug, tilidine is converted by the liver to the active analgesic, nortilidine; virtually all of the opioid activity resides in the (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.	CCOC(=O)[C@]1(CCC=C[C@@H]1N(C)C)C2=CC=CC=C2
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.	C([C@@H]([C@H]([C@H]([C@H](CO)O)O)O)O)OP(=O)([O-])[O-]
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-).	CC1=CC2=C(C(=C1O)O)C(=O)C3=C(C2=O)C=C(C=C3O)O
18554	The molecule is a member of the class of furans that is furan substituted by a propyl group at position 2. It is a member of furans and an alkylfurans.	CCC1=CC=CO1
86583511	The molecule is a dTDP-sugar having 3,4-didehydro-2,6-dideoxy-alpha-D-glucose as the sugar component. It has a role as a bacterial metabolite. It derives from a dTDP-D-glucose. It is a conjugate acid of a dTDP-3,4-didehydro-2,6-dideoxy-alpha-D-glucose(2-).	C[C@@H]1C(=O)C(=O)C[C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O
86290182	The molecule is a 2-carboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with one of the carboxy groups of 2-carboxytetracosanoic acid. It is a conjugate acid of a 2-carboxytetracosanoyl-CoA(5-).	CCCCCCCCCCCCCCCCCCCCCCCC(C(=O)O)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
21981466	The molecule is a 2-hydroxy fatty acid anion that is the conjugate base of a 2-hydroxylaurostearic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion and a 2-hydroxy fatty acid anion. It derives from a dodecanoate. It is a conjugate base of a 2-hydroxylaurostearic acid.	CCCCCCCCCCCC(C(=O)[O-])O
10322911	The molecule is a pentacyclic triterpenoid with formula C30H38O6, originally isolated from Tripterygium hypoglaucum. It has a role as a plant metabolite. It is a carbopolycyclic compound, an enone, an aldehyde, an oxo monocarboxylic acid, an aromatic primary alcohol, a pentacyclic triterpenoid, a cyclic terpene ketone and a member of guaiacols.	CC1=C(C(=O)C[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4C[C@](CC5)(C)C(=O)O)C)C)C)C)C=O)O
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.	COC1=CC(=C2C(=C1)OC(=C(C2=O)OC)C3=CC(=C(C=C3)O)O)O
23615442	The molecule is a pyrrolecarboxylate formed by the removal of a proton from the carboxy group of pyrrole-3-carboxylic acid. It has a role as a metabolite and an Escherichia coli metabolite. It is a conjugate base of a pyrrole-3-carboxylic acid.	C1C(CN=C1C(=O)[O-])O
71764877	The molecule is a member of the class of 2-pyranones that is 5,6-dihydro-2H-pyran-2-one substituted by a hydroxy group at position 5 and a 10-(acetyloxy)-2,4,6,8-tetrahydroxypentacosyl group at position 6.It has been isolated from Cryptocarya species It has a role as a metabolite and a plant metabolite. It is a member of 2-pyranones, a pentol and an acetate ester.	CCCCCCCCCCCCCCC[C@H](C[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@H]1[C@H](C=CC(=O)O1)O)O)O)O)O)OC(=O)C
25202957	The molecule is an organic phosphate that consists of a phosphoethanolamine core with a protonated amino group and a neutral N-amidino group, forming a zwitterionic structure. It has roles as a buffer species in biochemistry. It is a tautomer of a guanidinoethyl methyl phosphate zwitterion.	CN(CCO)C(=N)[NH2+]COP(=O)([O-])OC
794	The molecule is 3-(imidazol-5-yl)pyruvic acid, a monocarboxylic acid that is pyruvic acid in which one of the methyl hydrogens has been replaced by an imidazol-5-yl group. It has a role as a metabolite, a mouse metabolite, and a plant metabolite. It is a member of imidazoles and a 2-oxo monocarboxylic acid. It derives from a 2-oxopropanoic acid.	C1=C(NC=N1)CC(=O)C(=O)O
6440522	The molecule is a monocarboxylic acid that is cyclopentanecarboxylic acid in which a hydrogen at position 3 is substituted by a 2-chloro-3,3,3-trifluoroprop-1-en-1-yl group. It is a chrysanthemic ester and a cyclopentane derivative.	CC1(C(C1C(=O)O)/C=C(/C(F)(F)F)\Cl)C
138911110	The molecule is a tripeptide composed of L-glutamic acid, L-isoleucine and L-histidine joined by peptide linkages. It has a role as a metabolite. It derives from a L-glutamic acid, a L-isoleucine and a L-histidine.	CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)NC1=CC2CCC1N2
6857574	The molecule is a disulfate(2-) obtained by formal oxidation of two thiosulfate molecules to sulfates and disulfur dioxide. It is a disulfate and a trivalent inorganic anion.	OS(=O)(=O)S(=O)(=O)S(=O)(=O)[O-]
25195446	The molecule is the iminium cation of malachite green isothiocyanate with a perchlorate counter-anion. It is an organic chloride salt, has a role as a fluorochrome, and is a tertiary amine and an iminium ion in the cationic form.	CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=C(C=C3)N=C=S.[O-]Cl(=O)(=O)=O
9960512	The molecule is a quercetin O-glycoside in which the hydroxy hydrogen at position 3 of quercetin has been replaced by a gentiobiosyl group. It has a role as a Brassica napus metabolite. It is a quercetin O-glycoside, a disaccharide derivative and a tetrahydroxyflavone. It derives from a gentiobiose.	C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O
88730540	The molecule is an optically active O-acyl-L-carnitine in which the acyl group specified is acetyl. It has a role as a human metabolite and a Daphnia magna metabolite. It is an O-acetylcarnitine and a saturated fatty acyl-L-carnitine.	CC(=O)CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C
14636489	The molecule is a phenylpropanoid derivative, more specifically, it is a guaiacyl derivative, which contains an alkene group and a methoxy group at the para position of the phenoxy ring. It is an aromatic compound and a member of phenols.	CC(=CCC1=CC(=C(C=C1)O)OC)C
57339207	The molecule is an aminoglycoside derived from neomycin and consisting of neamine substituted at position 3 by a 2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->3)-beta-D-ribofuranosyl group. It is a conjugate base of a 2'''-acetyl-6'''-hydroxyneomycin C(4+).	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C[NH3+])O)O)[NH3+])O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)[NH3+])O)O)O)[NH3+])O
24589	The molecule is a beryllium fluoride composed of beryllium (in the +2 oxidation state) and fluoride ions in a 1:2 ratio. It is a metal fluoride and a beryllium salt.	[Be+2].[F-].[F-]
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.	CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CCC(=C)C=C)/C)/C)/C)/C)/C)/C)C
439462	The molecule is a N-glycosyl compound, a ribose monophosphate, an aminopyrimidine and a hydroxypyrimidine. It is a conjugate acid of a 2,5-diamino-4-hydroxy-6-(5-phosphonatoribosylamino)pyrimidine(3-).	C([C@@H]1[C@H]([C@H]([C@@H](O1)NC2=C(C(=O)NC(=O)N2)N)O)O)OP(=O)(O)O
11957475	The molecule is an N-alkylpiperazine that is 1-(3-chlorophenyl)piperazine carrying a 3,3-diphenyl-2-hydroxyprop-1-yl group at position 4. A selective h5-HT1D antagonist, displaying 60-fold selectivity over h5-HT1B, and exhibiting little or no affinity for a range of other receptor types. It has a role as a serotonergic antagonist. It is a N-alkylpiperazine, a N-arylpiperazine, a secondary alcohol and a member of monochlorobenzenes. It is a conjugate base of a 4-(3-chlorophenyl)-1-(2-hydroxy-3,3-diphenylpropyl)piperazin-1-ium(1+).	C1CN(CCN1CC(C(C2=CC=CC=C2)C3=CC=CC=C3)O)C4=CC(=CC=C4)Cl.Cl
154373	The molecule is a flavonol, specifically quercetin, which is a pentahydroxyflavone having the five hydroxy groups placed at positions 3, 3', 4', 5, and 7. It is a plant metabolite with antioxidant properties and can be isolated from various plants such as onions and apples. It has a role as a proteasome inhibitor, a mutagen, a vasodilator agent, an antineoplastic agent, and an anti-inflammatory agent. Quercetin is a flavone, a flavonol, a polyphenolic compound, and a pentacyclic triterpenoid.	C[C@@H]1[C@@H](C[C@@H](C[C@@H]1O)CO)CO
32329	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.	CCOC(=O)C1(CCC=C[C@@H]1N(C)C)C2=CC=CC=C2
5275227	The molecule is a trihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7, and 4' and a prenyl group at position 8. It has a role as a plant metabolite and an antifungal agent, and it is a trihydroxyflavanone and a (2S)-flavan-4-one. It derives from a (2S)-naringenin.	CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=CC=C(C=C3)O)C
5461003	The molecule is an octadecatrienoate that is the conjugate base of (6Z,9Z,12Z)-octadecatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (6Z,9Z,12Z)-octadecatrienoic acid.	CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)[O-]
6223	The molecule is an organic heterotricyclic compound, a disulfide-containing alkaloid isolated from Penicillium and Aspergillus species. It has a role as a metabolite and a mitochondrial complex I inhibitor. It is a disulfide, a lactam, and a secondary alcohol. It is a fungal metabolite and an organic heterotricyclic compound.	CC[C@H](NC(=O)[C@@H](CC1=CN=CN1)NC(=O)[C@H](CC2=CNC3=CC=CC=C23)N(C)C)C(=O)N[C@@H](CO)SS[C@H](CO)N(O)=O
21707971	The molecule is a long-chain hydroxy fatty acid anion that is the conjugate base of 2-hydroxylignoceric acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a 2-hydroxy fatty acid anion and a very long-chain fatty acid anion derived from a tetracosanoate. It is a conjugate base of a 2-hydroxylignoceric acid.	CCCCCCCCCCCCCCCCCCCCCCCC(C(=O)[O-])O
299	The molecule is an organochlorine compound that arises from the Diels-Alder reaction between hexachlorocyclopentadiene and 1,4-benzoquinone. It has a role as an antibacterial agent, a persistent organic pollutant, and an agrochemical. The molecule contains a bicyclo[2.2.1]heptane core and exhibits substituted points by chlorine atoms. It is an aromatic compound and an organochlorine compound.	CC1(C(C1Cl)C(=O)Cl)Cl
44322045	The molecule is a primary fatty amide resulting from the formal condensation of the carboxy group of oleic acid with ammonia. It has a role as a plant metabolite. It derives from an oleic acid.	CCCCCCCCCCC/C=C\CCCCC(=O)N
11431811	The molecule is the monohydrate form of a 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. It is used for maintenance treatment of airflow obstruction in patients with chronic obstructive pulmonary disease. It has a role as a bronchodilator agent and a muscarinic antagonist. It is an organic bromide salt and a quaternary ammonium salt.	CC(C)[N+]1([C@@H]2CC[C@H]1C(C2)OC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)C.[Br-].O
16736470	The molecule is a steroid lactone isolated from Elaeodendron tangenala and Elaeodendron glaucum, exhibiting antiproliferative activity against A2780 human ovarian cancer cells. It has a role as a metabolite and an antineoplastic agent. It is an acetate ester, a butenolide, a cyclic ether, an organic heterohexacyclic compound, and a steroid lactone.	CC(=O)O[C@H]1C[C@@]2([C@@H]3CCC4=C[C@@H]5[C@@H](C[C@@]4([C@H]3CC[C@@]2([C@H]1C6=CC(=O)OC6)C)C)O[C@]7([C@@H](CCO[C@H]7O5)OC)O)O
10428459	The molecule is a dihydroxyflavone that is flavone substituted by hydroxy groups at positions 6 and 2', and methoxy groups at positions 4', 5' and 7 respectively. It has a role as a plant metabolite. It is a trimethoxyflavone and a dihydroxyflavone. It derives from a flavone.	COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)OC)OC)OC)OC
20843347	The molecule is a thia-alkylglucosinolate that has a 4-(methylsulfanyl)propyl side chain attached to the sulfonated oxime group. It derives from a propylglucosinolate. It is a conjugate base of a glucoiberverin.	CSCCC/C(=N/OS(=O)(=O)[O-])/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
46878548	The molecule is a glyco-amino acid consisting of a ketone functional group attached to the epsilon-amino group of L-lysine. It has a role in chemical and metabolic processes. It is a conjugate base of a keto-lysine(1+). It is a conjugate acid of a ketolysinate.	C(=O)N[C@H](CCCNCC(=O)[C@H]([C@@H]([C@@H](CO)O)O)O)C[C@@H](C(=O)O)N
20593234	The molecule is a carbamate ester derived from valine, containing a benzothiazole moiety with a fluorine atom at the ortho-position. It is used as an agricultural fungicide, has a role as an antifungal agrochemical, and features properties of an organofluorine compound, a member of benzothiazoles, a carbamate ester, a valine derivative, and a secondary carboxamide.	C[C@@H](C1=NC2=C(S1)C=C(C=C2)F)NC(=O)[C@H](C(C)C)C(O)=O
131953102	The molecule is a member of the class of glycerophosphoglycerols obtained by formal condensation of the carboxy group of oleic acid with one of the secondary hydroxy groups of (R,R)-glycero-1-phospho-1'-glycerol It derives from an oleic acid. It is a conjugate acid of a (R,R)-2-oleoylglycero-1-phospho-1'-glycerol(1-). It is an enantiomer of a (S,S)-2-oleoylglycero-1-phospho-1'-glycerol.	CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](CO)COP(=O)(O)OC[C@@H](CO)O
136041715	The molecule is a 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.	C(C[C@@H](CC(=O)N[C@@H]1[C@@H]([C@H]([C@H](O[C@H]1NC2=[NH+][C@@H]([C@H](N2)[C@@H](C[NH3+])O)C(=O)O)CO)OC(=O)N)O)[NH3+])C[NH3+]
9548707	The molecule is a sesquiterpene consisting of decalin having a methyl substituent at the 1-position, an isopropyl substituent at the 6-position and (1S,4S,4aS,8aS)-configuration. It is a terpenoid fundamental parent and a sesquiterpene.	C[C@H]1CC[C@H]2[C@H](CC[C@H]([C@@H]2C1)C(C)C)C
27982	The molecule is a phosphonic acid consisting of a chloroethyl group attached to the phosphorus atom. It is a chlorinated organophosphate and derives from a phosphonic acid. It is a conjugate acid of a chloroethylphosphonate(1-).	C(CCl)P(=O)(O)O
124202389	The molecule is an N-hydroxy-L-polyhomomethionine in which there are seven methylene groups between the alpha-carbon and sulfur atoms. It is a N-hydroxy-L-polyhomomethionine and a N-hydroxypentahomomethionine. It is a conjugate acid of a N-hydroxy-L-pentahomomethioninate.	CSCCCCCCC[C@@H](C(=O)O)NO
72193815	The molecule is an long-chain polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (2E,9E)-octadecadienoyl-CoA. It is a conjugate base of a (2E,9E)-octadecadienoyl-CoA.	CCCCCC/C=C\CCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O
5280886	The molecule is a prostaglandin Falpha that is prosta-5,13-dien-1-oic acid substituted by hydroxy groups at positions 9, 11 and 15. It is a naturally occurring prostaglandin used to induce labor. It has a role as a human metabolite and a mouse metabolite. It is a prostaglandins Falpha and a monocarboxylic acid. It is a conjugate acid of a prostaglandin F2alpha(1-).	CCCCC[C@@H](/C=C/[C@H]1[C@H](C[C@@H]([C@@H]1C/C=C\CCCC(=O)O)O)O)O
138911104	The molecule is a tripeptide composed of L-leucine, L-asparagine, and L-serine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-leucine, a L-asparagine and a L-serine.	C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O)N
90657477	The molecule is an enantiomer of abscisic acid with a single chiral center at position 6. It is an oxo monocarboxylic acid, a sesquiterpenoid, and a plant hormone that plays a crucial role in the regulation of plant responses to environmental stress factors, such as drought and cold. It is a conjugate acid of a (S)-abscisate.	CC1=CC(=O)CC([C@]1(/C=C/(C)C=O)O)(C)C
11597571	The molecule is a 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(piperidin-4-yl)pyrazol-4-yl]pyridin-2-amine that has R configuration at the chiral centre. The active enantiomer, it acts as a kinase inhibitor and is used for the treatment of patients with locally advanced or metastatic non-small cell lung cancer (NSCLC) It has a role as an antineoplastic agent, a biomarker and an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is an enantiomer of an ent-crizotinib.	C[C@H](C1=C(C=CC(=C1Cl)F)Cl)OC2=C(N=CC(=C2)C3=CN(N=C3)C4CCNCC4)N
73412	The molecule is a pentacyclic triterpenoid that is urs-12-ene substituted by hydroxy groups at positions 1, 2, 3 and 23 and a carboxy group at position 28 (the 1beta,2alpha,3alpha stereoisomer). Isolated from Weigela subsessilis, it exhibits anticomplement activity against complement induced hemolysis. It has a role as a metabolite. It is a pentacyclic triterpenoid, a monocarboxylic acid and a tetrol. It derives from a hydride of an ursane.	C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O
6439463	The molecule is the tetracation of ToTo-1 dye with iodide counterions. It has a role as a fluorochrome. It is a quinolinium ion, a benzothiazolium ion, a cyanine dye, and a quaternary ammonium ion.	CN1/C(=C/C=C/C2=CC=[N+](C3=CC=CC=C23)CCCC(=[N+](C)C)CCC[N+]4=CC=C(C5=CC=CC=C45)/C=C/C=C/6\SC7=CC=CC=C7N6C)/SC8=CC=CC=C18.[I-].[I-].[I-].[I-]
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 S configuration. It is a cGMP-activated K+ channel blocker. It has a role as a potassium channel blocker. It is a conjugate base of a diltiazem(1+). It is an enantiomer of an ent-diltiazem.	CC(=O)O[C@@H]1[C@@H](SC2=CC=CC=C2N(C1=O)CCN(C)C)C3=CC=C(C=C3)OC
52921892	The molecule is a 15-HEPE that consists of (5Z,8Z,11Z,13E,17Z)-icosapentaenoic acid in which the 15-hydroxy group has R-configuration. It has a role as an anti-inflammatory agent, a human xenobiotic metabolite, and a mouse metabolite. It is a HEPE and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a 15(R)-HEPE(1-). It is an enantiomer of a 15(S)-HEPE.	CC/C=C\C[C@H](/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O)O
70678946	The molecule is an amino hexasaccharide with linear sequence having residues of N-acetyl-D-glucosamine, beta-D-galactose, and two consecutive D-galactose residues, all joined by beta-linkages, including a glucosamine oligosaccharide moiety.	CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@H](O[C@@H]([C@@H]2O)O[C@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)NC(=O)C)O)CO)CO)CO)O)CO)O)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O
134160289	The molecule is a glycodihydroceramide having a 6-O-(3-phenylpropanoyl)-alpha-D-galactopyranosyl residue at the O-1 position and an hexacosanoyl group attached to the nitrogen; a C6"-modified alpha-GalCer derivative. It has a role as an epitope. It derives from an alpha-D-galactose.	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)COC(=O)CCC2=CC=CC=C2)O)O)O)[C@@H](CCCCCCCCCCCCCCC)O
91847674	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.	C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O
5460064	The molecule is a tricarboxylic acid anion obtained by deprotonation of the carboxy and two of the phosphonate OH groups. It is a conjugate base of a 3-phosphonatopyruvic acid(2-).	C(C(=O)C(=O)[O-])P(=O)([O-])[O-]
24892804	The molecule is a chiral tricarboxylic acid with an R configuration at the chiral center. It is characterized by a hydroxy, carboxy, carboxymethyl, and 3-carboxypropyl substituents. It is a tricarboxylic acid and a tertiary alcohol. It is a conjugate acid of a (2R)-dihomocitrate(3-).	C(CCCC(=O)O)C[C@@](CC(=O)O)(C(=O)O)O
83133	The molecule is an aryl phosphate resulting from the mono-esterification of phosphoric acid with 2-naphthol. It has a role as an aryl phosphate.	C1=CC=C2C=C(O)C=CC2=C1OP(=O)(O)O
68934	The molecule is a 2',3'-cyclic pyrimidine nucleotide having cytosine as the nucleobase. It has a role as a human metabolite. It is a conjugate acid of a 2',3'-cyclic CMP(1-).	C1=CN(C(=O)NC1=O)[C@H]2[C@H]3[C@@H]([C@H](O2)CO)OP(=O)(O3)O
9924495	The molecule is a carbolinone that consists of a benzene ring fused to the 2,3- and 6,7-positions of a pyrido[2,3-b]pyrazin-8-one ring system. Used as a treatment for epilepsy and as an AMPA receptor antagonist, it has a role in the treatment of partial-onset seizures as an adjunctive therapy. It contains a 1,2-dihydro-3-carbolin-8-one and a phenyl group.	C1=CC=CC=C1C2=CC(=NC=C2)C3=CC(=NO3)C4=CC=C(C=C4)C#N
6919029	The molecule is a 2-[(aminomethyl)(methyl)amino]-1-(3-methoxyphenyl)cyclohexanol in which one stereocenter has S-configuration and the other has R-configuration. It has a role as a delta-opioid receptor agonist, a kappa-opioid receptor agonist, a mu-opioid receptor agonist, an adrenergic uptake inhibitor, an antitussive, a capsaicin receptor antagonist, a muscarinic antagonist, a NMDA receptor antagonist, an opioid analgesic, a serotonergic antagonist and a serotonin uptake inhibitor. It is a conjugate acid of a tramadol and a member of cyclohexanols, a tertiary alcohol and a secondary amino compound.	C[NH+](C)C[C@H]1O[C@@H](C2=CC=CC(=C2)O)C(C3=CC=CC=C13)O
56927826	The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate and diphosphate OH groups of (R)-NADPH; major species at pH 7.3. It is a conjugate base of a (R)-NADPH. It is a conjugate acid of a (R)-NADPH(2-).	CC1=CN([C@H]([C@@H]1OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@@H]([C@H]([C@H](O[C@H]2O)N3C=NC4=C(N=CN=C34)N)O)O)CO[P@@](=O)([O-])O[P@](=O)([O-])OC[C@@H]5[C@@H]([C@H]([C@H](O5)C=O)O)O)C1=CC=C(C=C1)N
91860861	The molecule is a pentasaccharide composed of an alpha-D-mannopyranose residue linked to a beta-D-mannopyranose residue, followed by two alpha-D-mannopyranose residues, and finally a D-mannopyranose residue. The glycosidic linkages are sequential alpha-(1->2), beta-(1->6), alpha-(1->2), and alpha-(1->6) between the respective residues.	C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@H]2[C@H]([C@@H]([C@H](O[C@@H]2OC[C@@H]3[C@H]([C@@H]([C@@H]([C@H](O3)OC[C@@H]4[C@H]([C@@H]([C@@H](C(O4)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)CO)O)O)O)O)O)O
86289382	The molecule is dianionic form of 4-phosphonato-L-aspartic acid having carboxylic acid and phosphate functions in anionic form and a protonated nitrogen. It is a conjugate base of a 4-phospho-L-aspartic acid.	C(C(=O)[C@@H](C(=O)[O-])N)OP(=O)([O-])[O-]
25164046	The molecule is a BODIPY dye having a p-cyanophenyl group at the 5-position and an 8-[(3-oxoazepan-3-yl)oxy]-8-oxooctyl group at the 3-position. The dye is a fluorochrome, an organic molecular entity, and a monocarboxylic acid. It derives from a 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene and has a role as a fluorabetic imaging agent.	[B-]1(N2C(=CC=C2C3=CC=C(C=C3)OC)C=C4[N+]1=C(C(=C4C)CCC(=O)NCCCCCC(=O)ON5C(=O)CCC5=O)C)(F)F
442668	The molecule is a hydroxyisoflavone that is isoflavone with methoxy and hydroxy groups at positions 5 and 7, respectively, a methylenedioxy bridge at positions 4' and 5', and a free hydroxy group located at position 4'. It is a member of hydroxyisoflavones and a member of benzodioxoles. It derives from an isoflavone.	O1C2=C(C=CC=C2C3=COC4=CC(=CC(=C4C3=O)OC)C5=C1C=CC=C5)O
15950376	The molecule is a cyclohexadiene-based fluorophenol with a p-(dimethylamino)phenyl substituent. The carbon at position 1 of the cyclohexadiene is connected to a 5-(2-fluoro-4-hydroxyphenyl)-2H-1,3-benzoxazole group through a single bond. It is a member of benzoxazoles, monofluorophenols, and cyclohexadienes.	CN(C1=CC(F)=CC=C1)C2=C(C=CC3=C2SC4=CC=CC=C34)O
16070027	The molecule is an inorganic boron compound containing a boron connected to an oxygen and a boron hydroxide group. It is a boron oxoacid derivative and a member of boron compounds.	B(B(O)O)(O)O
21584050	The molecule is decaanion of 1D-myo-inositol 2,3,4,5,6-pentakisphosphate arising from global deprotonation of the phosphate OH groups. It has a role as a human metabolite and a mouse metabolite. It is a conjugate base of a 1D-myo-inositol 2,3,4,5,6-pentakisphosphate.	[C@H]1([C@H](C([C@H]([C@H](C([C@H]1OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])O
82229	The molecule is a fenchone that has 1R,4S 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 (1S,4R)-fenchone.	C[C@@]12CC[C@@H](C1)C(C2=O)(C)C
100929735	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.	CC1=CC(=C2C(=C1)CC[C@@H]3[C@@]2(CCC(=O)C3)C)O
91825621	The molecule is a complex glycopeptide antibiotic that is isolated from Amycolatopsis orientalis. It has a role as an antimicrobial agent and a bacterial metabolite. It is a glycopeptide and a disaccharide derivative. It derives from a vancomycin aglycone. It is a conjugate base of a chloroeremomycin(2+).	C[C@H]1[C@@H]([C@@](C[C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C4C=C5C=C3OC6=C(C=C(C=C6)[C@H]([C@H](C(=O)N[C@H]([C@H](C(=O)N[C@]5(C(=O)N[C@@H]7C8=CC(=C(C=C8)O)C9=C(C=C(C=C9O)O)[C@H](NC(=O)[C@@H]([C@@H](C1=CC(=C(O4)C=C1)Cl)O)NC7=O)C(=O)[O-])CC(=O)[NH3+])NC(=O)[C@@H]([C@H](CC(C)C)C(=O)[O-])[NH3+])O[C@H]1[C@@H]([C@@H]([C@H]([C@H](O1)C)O)[NH+](C)C)O)Cl)CO)O)O)(C)[NH3+])O
24778937	The molecule is a phosphatidylcholine 36:2 in which the acyl groups specified at positions 1 and 2 are (6Z,9Z)-octadecadienoyl and octadecanoyl respectively. It has a role as a mouse metabolite. It derives from a (6Z,9Z)-octadecadienoic acid and an octadecanoic acid.	CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC/C=C\C/C=C\CCCCCCCC
56932132	The molecule is a member of the class of benzotriazoles that is 1H-benzotriazole which is substituted by a 2-{[4-(2-methylpropanamido)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 thiophenes, a secondary carboxamide, a tertiary carboxamide and a dicarboxylic acid diamide.	CCC(=O)NC1=CC=C(C=C1)N(CC2=CSC=C2)C(=O)CN3C4=CC=CC=C4N=N3
9543207	The molecule is a 4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoic acid in which the acyclic double bond has Z-geometry. It is a conjugate acid of a cis-4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoate.	C1=CC=C2C(=C1)C(=C(S2)CC=C(C(=O)O)C=O)O
2537	The molecule is a bornane monoterpenoid that is bicyclo[2.2.1]heptane substituted by methyl groups at positions 1, 7 and 7 and oxo groups at positions 2 and 3. It is a bornane monoterpenoid and a carbobicyclic compound.	CC1(C2CCC1(=O)C2)C
134820072	The molecule is an anionic N(2)-lysinyl-D-ornithine derivative with unsaturated aliphatic side chains and a carboxylic acid functional group. It is a conjugate base of N(2)-lysinyl-D-ornithine, obtained by deprotonation of the carboxy group. The molecule contains a lysine side chain and a D-ornithine moiety.	CCC/C(=C/C(=O)N[C@@H](CCC(=O)N)C(=O)[O-])/C
445896	The molecule is a phenylalanine derivative featuring a carboxamide and a nitrile group. It has a role in organic synthesis and as a building block in medicinal chemistry.	C([C@H]([C@@H](CC1=CC=C(C=C1)N)O)O)NC(=O)C(Cl)Cl
440217	The molecule is conjugate base of N-[(R)-pantothenoyl]-L-cysteine. It has a role as a human metabolite. It is a conjugate base of a N-[(R)-pantothenoyl]-L-cysteine.	CC(C)(CO)[C@H](C(=O)NCCC(=O)N[C@@H](CS)C(=O)O)O
90659865	The molecule is a sinapoyl-gamma-glutaminyl agmatine in which the double bond acylating the gamma-glutaminyl group has E-configuration. It is a derivative of agmatine and a sinapoyl ester, functioning as a plant metabolite and involved in plant cell wall biosynthesis.	COC1=CC(=CC(=C1O)OC)/C=C/C(=O)NCCCCNCCCNC(=O)/C=C/C2=CC(=C(C(=C2)OC)O)OC
69413	The molecule is an aliphatic nitrile with a cyanomethylamine group and a nitrile group separated by a methylene bridge. It is a primary amino compound and a member of nitriles. It is a conjugate base of a cyanomethylaminomethylium ion.	C(C#N)NCC#N
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.	CCCC1=CC2=C(CO1)C(=O)[C@]([C@@H](C2)O)(C)OC(=O)C3=C(C(=C(C=C3C)O)O)OC
3339	The molecule is a chlorobenzophenone that is used as an intermediate in the synthesis of pharmaceuticals, dyes, and fragrances. It has a role as an anticholesteremic drug and a prodrug. It is a member of monochlorobenzenes, a ketone, a carboxylic ester, and an aromatic ether. It derives from an isopropanol and a phenol.	CC(C)OC(=O)C(C)OC1=C(C=C(C=C1)C(=O)C2=CC=C(C=C2)Cl)Cl
25203706	The molecule is a dihydroxyanthraquinone that is 9,10-anthraquinone bearing hydroxy substituents at positions 1 and 3, a methoxy group at position 8, and a methyl group at position 6. It has a role as an antineoplastic agent, an apoptosis inducer, and an antibacterial agent. It derives from a 2-methylanthraquinone. It is a conjugate base of an 2-methyl-1,8-dihydroxyanthraquinone(3-).	C1=CC(=CC(=C1[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)OC%10=C(OC=CC%10C=3C(=O)OC4=CC(=CC(=C34)O)[O-])O)O)O)O)O)O
3036388	The molecule is an alpha,beta-unsaturated aldehyde that is methanal in which the hydrogen has been replaced by a vinyl group. It is a conjugate acid of a 2-propenal-1-olate.	C(=C/O)O
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.	CC(=O)NC1=C(C=CC=C1)OS(=O)(=O)O
135398667	The molecule is a deoxyinosine phosphate that is 5'-inosinic acid in which the hydroxy group at position 2' by a hydrogen atom. It has a role as an Escherichia coli metabolite, a human metabolite, a mouse metabolite, and a Mycoplasma genitalium metabolite. It is a purine 2'-deoxyribonucleoside 5'-monophosphate and a deoxyinosine phosphate. It derives from an IMP. It is a conjugate acid of a 2'-deoxyinosine 5'-phosphate(2-).	C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=CNC3=O)COP(=O)(O)OP(=O)(O)O)O
5280534	The molecule is an epoxy fatty acid that is (5E,8E,10E,14E,17E,20Z)-docosahexaenoic acid, which carries an epoxy group at position 6S and a hydroxy group at position 19R. 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.	CCCCC/C=C\C/C=C\C=C\C=C\[C@H]1[C@@H](O1)CCCC(=O)O
86289841	The molecule is an (omega-1)-hydroxy fatty acid that is (20R)-20-hydroxydocosanoic 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 (20R)-20-hydroxydocosanoic acid.	C[C@H](CCCCCCCCC[C@H](CC(=O)O)O)O
25246222	The molecule is a zwitterionic tautomer of S-adenosyl-L-homocysteine arising from the deprotonation of the carboxy group and protonation of the amino group. It has a role as an EC 2.1.1.79 (cyclopropane-fatty-acyl-phospholipid synthase) inhibitor, an EC 2.1.1.72 [site-specific DNA-methyltransferase (adenine-specific)] inhibitor, a fundamental metabolite and an epitope. It is an L-alpha-amino acid zwitterion and a member of homocysteines. It is a tautomer of a S-adenosyl-L-homocysteine.	C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)[O-])[NH3+])O)O)N
53262379	The molecule is a branched amino trisaccharide consisting of one N-acetyl-beta-D-glucosamine unit at the reducing end, one β-D-galactose unit and an α-D-mannose unit linked sequentially (1->3) and (1->6). It is an amino trisaccharide, glucosamine oligosaccharide, and a member of acetamides.	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)O)NC(=O)C)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O
90657728	The molecule is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-phenylpropanoyl-CoA; major species at pH 7.3. It is a conjugate acid of a 3-phenylpropanoyl-CoA.	CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(C4=CC=CC=C4)C)O
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.	C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2[C@H](O[C@@H]([C@@H]([C@H]2O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)CO)O)O)O
441921	The molecule is a ginsenoside found in Panax notoginseng that is dammarane which is substituted by hydroxy groups at the 3beta, 6alpha, 12beta and 20 pro-S positions, in which the hydroxy groups at positions 6 and 20 have been converted to the corresponding beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranoside and beta-D-glucopyranoside respectively, and in which a double bond has been introduced at the 24-25 position. It has a role as a plant metabolite, an antioxidant, a neuroprotective agent, an apoptosis inducer and a phytoestrogen. It is a beta-D-glucoside, a 12beta-hydroxy steroid, a 3beta-hydroxy steroid, a disaccharide derivative, a ginsenoside, a tetracyclic triterpenoid and a 3beta-hydroxy-4,4-dimethylsteroid. It derives from a hydride of a dammarane.	CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C
24779048	The molecule is a phosphatidylcholine 40:4 in which the two acyl substituents at positions 1 and 2 are specified as eicosanoyl and arachidonoyl respectively. It has a role as a mouse metabolite. It is a phosphatidylcholine 40:4 and a 1-acyl-2-arachidonoyl-sn-glycero-3-phosphocholine. It derives from an eicosanoic acid and an arachidonic acid.	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
10569	The molecule is an abietane diterpenoid that has a carboxylic acid group at C-18. It is a natural product found in certain plants and plays a role as a plant metabolite. It is a tricyclic diterpenoid and a monocarboxylic acid. It derives from a hydride of an abieta-7,13-diene.	CC(C)C1=CC2=CC[C@H]3[C@](CCC(C@@]3([C@H]2CC1)C)(C)C(=O)O
5281034	The molecule is a spirostane-type steroidal sapogenin in which one of the terminal methyl groups has been replaced by a double bond with unspecified configuration. It is isolated from various plants, including Yucca spp., and has antifungal and cytotoxic activity. It has a role as an antifungal aglycone, an apoptosis inducer, a mitochondrial NADH-ubiquinone reductase inhibitor and a plant metabolite. It is a secosteroid, a spiroketal, a spirostane and a C27-sterol.	C[C@]12CC[C@H]3[C@H]([C@@H]1C=C(C2=O)C=O)CC[C@@H]4[C@@]3(COC(=O)C4)C
122198284	The molecule is a zwitterionic form of anhydrotetracycline resulting from transfer of a proton from the 2-hydroxy group to the primary amino group. It is a member of tetracyclines, a tertiary alpha-hydroxy ketone, and a zwitterion. It is a tautomer of a desmethylanhydrotetracycline zwitterion.	CC1=C2C=CC=C(C2=C(C3=C1[C@H]4[C@@H](C(=O)C(=C([C@]4(C3=O)O)[O-])C(=O)N)[NH2])O)O
15606394	The molecule is a quinazoline compound having a 3-chloro-4-fluoroanilino group at the 4-position, a 4-dimethylamino-trans-but-2-enamido group at the 6-position, and an (R)-tetrahydrofuran-3-yloxy group at the 7-position. Used (as its tripotassium salt) for the first-line treatment of patients with metastatic non-small cell lung cancer. It has a role as a tyrosine kinase inhibitor and an antineoplastic agent. It is a member of quinazolines, a member of furans, an organofluorine compound, an enamide, an aromatic ether, a tertiary amino compound, a member of monochlorobenzenes and a secondary carboxamide.	C[C@H](CO)C1=CC=C(C=C1)N=C(C2=CC=CC=C2)C3=C(NC4=C(C=CC(=C43)N(C)C(C)=O)N)O.C(=C\C(=O)O)\C(=O)O.C(=C\C(=O)O)\C(=O)O
94388	The molecule is a bronopol derivative in which one of the two nitromethyl substituents has been replaced by a 5-bromo-1,3-dihydro-2H-benzimidazol-2-thione (2S)-2-xanthen-2-ylsulfanyl group. It is an organobromine compound and an aromatic amine. It is a bronopol derivative and a bromobenzene.	CC1=C(Br)C2=CC=CC=C2N1SC3=CC=CC=C3[N+](=O)[O-]
70698249	The molecule is a glucosylceramide in which the sphingoid base is a C18 sphingosine and the fatty acyl moiety is a C15-hydroxy fatty acid. It plays a role in lipid metabolism and has potential biological activity.	CCCCCCCCCCCCCCC/C=C/[C@H](C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O)O
126843450	The molecule is a beta-D-glucoside that is the 5-aminopentyl glycoside of a tetrasaccharide consisting of beta-D-glucosyl, alpha-D-glucosyl, beta-D-glucuronosyl and alpha-D-galactosyl residues linked sequentially (1->4). It is a beta-D-glucoside and a tetrasaccharide derivative.	C(CCN)CCO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O)O)O
568	The molecule is a dibenzopyran, specifically a benzopyran with an additional fused benzene ring. The structure consists of a benzene ring fused with a dihydrobenzopyran such that the oxygen atom is part of the lower hexagonal ring. It has a role as a plant metabolite.	C1=CC=C2C(=C1)C3=CC=CC=C3O2
104972	The molecule is a tertiary amino compound that is 3,4-dimethoxyphenylethylamine with the hydrogens attached to the nitrogen replaced by a propan-2-yl group and a 4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl group. It has a role in drug metabolism and is an aromatic ether, a polyether, and a nitrile.	CC(C)C(CCCNCCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C=C2)OC)OC
213039	The molecule is a sulfonamide derivative with a bicyclic oxolane-oxane group. It has a role as an HIV protease inhibitor and an antiviral drug. It is a carbamate ester and a sulfonamide derivative.	CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@@H]2C[C@@H]3CCO[C@@H]3C2)O)S(=O)(=O)C4=CC=C(C=C4)CO
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.	C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CCC(=O)C4)C)O)C
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.	C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C)C(=O)/C=C(/CC[C@H]3[C@H](C3(C)C)/C=C(/C2=O)\C)\C)OC(=O)C4=CC=CC=C4
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.	C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O)O)O
20984	The molecule is an alpha,omega-dicarboxylic acid that is glutaric acid substituted at position 2 by an isopropyl group. It has a role as a metabolite. It derives from a glutaric acid. It is a conjugate acid of a 2-isopropylglutarate(2-).	CC(C(CC(=O)O)C)CC(=O)O
12309449	The molecule is a sesquiterpene derived from cyclohexane with substitutions at positions 1, 1, 2, and 4 by methyl, vinyl, isopropenyl, and isopropylidene groups, respectively, with the S-S stereoisomer. It has a role as a plant metabolite and a volatile oil component. It belongs to the class of sesquiterpenes, monocyclic hydrocarbons, and olefinic compounds.	CC(=C)C1C[C@H](C[C@H]1C(C)C)C(=C)C
184900	The molecule is acetyl-pyruvic acid, a beta-diketone derived from pyruvic acid with a 1,3-diketone functionality. It is a ketone, a monocarboxylic acid, and a hydroxy acid due to the presence of three carbonyl groups and a carboxylic acid group.	CCC(=O)C1=CC(=O)CC(=O)C1C(=O)O
86289655	The molecule is an (omega-1)-hydroxy fatty acid that is (2E)-non-2-enoic acid in which the 8-pro-R hydrogen is replaced by a hydroxy group. It is a medium-chain fatty acid, an (omega-1)-hydroxy fatty acid, an alpha,beta-unsaturated monocarboxylic acid and a hydroxy monounsaturated fatty acid. It derives from a (2E)-non-2-enoic acid.	C[C@H](CCCCC/C=C/C(=O)O)O
5372065	The molecule is an alkaloid enamide that is (2E,4E)-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.	CCC(C)CNC(=O)/C=C/CCCCCC1=CC2=C(C=C1)OCO2
25244523	The molecule is a dihydroxybenzoic acid where the hydroxy groups are at the 4- and 5-positions together with a hexaprenyl group at the 3-position. It has a role as a mouse metabolite. It derives from a benzoic acid. It is a conjugate acid of a 3-hexaprenyl-4,5-dihydroxybenzoate.	CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C(=CC(=C1)C(=O)O)O)O)/C)/C)/C)/C)/C)/C)/C)C
52924172	The molecule is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl substituents at positions 1 and 2 are specified as docosanoyl and hexadecanoyl respectively. It has a role as a mouse metabolite and a rat metabolite. It is a phosphatidylethanolamine 38:0 and a 1,2-diacyl-sn-glycero-3-phosphoethanolamine. It derives from a docosanoic acid and a hexadecanoic acid.	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCC
23844017	The molecule is a dicarboxylic acid in which one hydroxy group and one carboxy group are attached to two adjacent carbon atoms of a vinyl group. It is a conjugate acid of a hydroxy-vinylbenzoate, and an intermediate in the production of other compounds. It is derived from a benzoic acid and an allyl alcohol.	C=C(C(=O)O)OC1=CC=CC(=C1)C(=O)O
5288725	The molecule is an N-carbamoylated derivative of L-alanine, formed by the reaction of L-alanine and carbamoyl phosphate during the intermediacy of pyrimidine. It is a tautomer of an L-alanylcarbamate.	C[C@@H](C(=O)O)[NH+](C)C
9548906	The molecule is a lignan that is tetrahydrofuran substituted at positions 3 and 4 by methyl groups (3R,4S relative stereochemistry), a 2,3-epoxy-4,5-dihydro-1H-indene group at position 2 (arranged trans with respect to the methyl group at position 3) and a 4-hydroxy-3-methoxyphenyl group at position 5 (arranged cis with respect to the methyl group at position 4). It has been isolated from the aerial parts of Piper futokadsura and has inhibitory effects on nitric oxide synthesis. It has a role as a metabolite, an EC 1.14.13.39 (nitric oxide synthase) inhibitor, a lignan, a methoxybenzene, an oxolane, and a phenol.	C[C@@H]1[C@H]([C@@H]([C@@H](O1)C2=CC(=C(C=C2)OC)OC)C3=CC4=C(C=C3)OCO4)C
53359574	The molecule is a norditerpenoid that is 3,7-dihydroxyrosa-2,6-diene substituted by a hydroxymethyl group at position 1, an oxo group at position 18 and a methoxy group at position 4. It has been isolated from the fungus Cunninghamella echinulata. It has a role as a plant metabolite. It is a member of norditerpenoids, an enol, an aromatic ether and a member of phenols.	C[C@@H]1CC2=CC(=C(C=C2[C@@H]([C@H]1C)O)O)OC
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.	CCC[C@H](CCCCCCCC1=C(C(=CC(=C1)O)O)C(=O)O[C@H](CCC)CCCCCCCC2=CC(=CC(=C2)O)OC(C)=O)O
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.	C1[C@@H]([C@H]([C@@H]([C@H](O1)C2=C3C(=C(C(=C2O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C(=O)C=C(O3)C5=CC(=C(C=C5)O)O)O)O)O
54584203	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.	C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O
12398	The molecule is a straight-chain alkane containing 17 carbon atoms. It has been identified in essential oils from plants such as Cymbopogon citratus (lemongrass). It has a role as a plant metabolite and a volatile oil component.	CCCCCCCCCCCCCCCCC
5281605	The molecule is a flavone with hydroxy groups at positions 4', 5 and 7. It has a role in inhibiting kinases and as a phenol antioxidant. It is a metabolite and a trihydroxyflavone. It derives from a baicalein.	C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3)O)O
45266637	The molecule is a zwitterionic L-alpha-amino acid that is L-hydroxyproline with a positively charged amino group and a negatively charged carboxyl group. The hydroxy group is located at the 4-position. It is the major species at pH 7.3. It has a role as a neurotransmitter and a vasodilator agent. It is a tautomer of an L-hydroxyproline zwitterion.	C1[C@H](N([C@H]1C(=O)[O-])C)O
56649424	The molecule is a diterpene of the daphnane class, which is characterized by its orthoester and endoperoxide moieties. It has a tetracyclic structure commonly found in Thymelaeaceae family plants. It is a diterpene alkaloid, an ortho ester, an epoxide, and a tertiary alpha-hydroxy ketone. It derives from a daphnane.	C[C@H]1[C@@]2([C@@]3([C@H]([C@H]1OC(=O)C4=CC=CC=C4)[C@@](C3(C)C)(OC(=O)C)O)C[C@@H]([C@@]2(CC5=COC(=C5)C=C)C)O)O
90659091	The molecule is a nucleotide-alditol having cytosine as the nucleobase and glycerol as the alditol portion. It is involved in lipid metabolism and has a role as a human metabolite. It is a conjugate acid of a CDP-glycerol(2-).	C1=CN(C(=O)N=C1N)[C@@H]2[C@@H]([C@H]([C@@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H](CO)O)O)O
10288191	The molecule is 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-bromophenyl)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 monofluorobenzenes, a member of bromobenzenes, an organofluorine compound and a secondary amino compound.	CN1C=NC2=C1C=C(C(=C2F)NC3=C(C=C(C=C3)Br)F)C(=O)NOCCO
72193701	The molecule is an unsaturated fatty acyl-CoA(4-) that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (4Z,7Z,10Z,13Z,16Z)-docosapentaenoic acid. It has a role as a mouse metabolite. It is a long-chain fatty acyl-CoA, an unsaturated fatty acyl-CoA and a (4Z,7Z,10Z,13Z,16Z)-docosapentaenoyl derivative. 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)-docosapentaenoyl-CoA(4-).	CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O
132274112	The molecule is a phytocassane that is ent-cassa-12,15-diene-3,11-dione carrying two additional vinyl and methyl substituents at positions 13 and 14, respectively, as well as a pendant hydroxy group at position 2. It is a phytocassane, a diketone, and a secondary alpha-hydroxy ketone.	C[C@H]1[C@H]2CC[C@H]3[C@]([C@@H]2C(=O)C=C1C=C)(C[C@H](C(=O)C3(C)C)O)C
91810392	The molecule is an organic heteropentacyclic compound with a role as a protein kinase inhibitor and an antineoplastic agent. It features a pyridopyrimidine core fused with a benzimidazole group and a phenylalanine moiety. It is an inhibitor of tyrosine kinases, including VEGFR and PDGFR.	C1=CN=C2C(=N1)N=NN2C3=CC(=C(C=C3)F)NC(=O)C4=C(C=C(C(=C4)C)C)N=O
70680290	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-oxoisooctadecanoic acid. It is a methyl-branched fatty acyl-CoA, an 11,12-saturated fatty acyl-CoA and a long-chain 3-oxo-fatty acyl-CoA. It is a conjugate acid of a 3-oxoisooctadecanoyl-CoA(4-).	CC(C)CCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O
369401	The molecule is an organic heterotetracyclic compound, specifically 1,3-dihydro-2H-1-benzazepin-2-one, which shares its 4-5 bond with the 3-2 bond of a 1H-indole. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor and an antineoplastic agent. It is a member of caprolactams and an indole.	C1CC2=C(C=CC3=C2CC[C@]14CC3)C(=O)NC4
11450633	The molecule is an organic cation obtained by protonation of the primary amino function of alogliptin. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an alogliptin.	CN1C(=O)C=C(N(C1=O)CC2=CC=CC=C2C#N)N3CCC[C@H](C3)N
15233562	The molecule is an organic heterotricyclic compound that consists of a 4-hydroxy-1-benzofuran skeleton fused to a 3'-hydroxy-4'-methoxy-2'-6-dihydropyran at the 2- and 3-positions. It is isolated from Morus alba and has a role as a plant metabolite. It exhibits antioxidant activity and acts as a radical scavenger. It is a member of 1-benzofurans, an ether, and a dihydroxyflavone.	C1C2=C(OC(=C1O)C)C3=C(C=C3OC2(C)C)O
126456461	The molecule is a benzopteridine that is riboflavin in which the methyl group at position 8 has been replaced by a methylamino group. It is an aromatic amine, a benzopteridine, a tetrol and a secondary amino compound. It derives from a riboflavin. It is a conjugate acid of an 8-demethyl-8-(methylamino)riboflavin(1-).	CC1=CC2=C(C=C1N)N(C3=NC(=NC(=O)C3=N2)[O-])C[C@@H]([C@@H]([C@@H](CO)O)O)O
86289206	The molecule is a long-chain fatty acyl-CoA(4-) that results from the formal condensation of the carboxy group of (E)-2,3-didehydropristanic acid with the thiol group of coenzyme A. It is a multi-methyl-branched fatty acyl-CoA(4-), a long-chain fatty acyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-), a trans-2-enoyl-CoA(4-) and a monounsaturated fatty acyl-CoA(4-). It is a conjugate base of an (E)-2,3-didehydropristanoyl-CoA.	CC(C)CCCC(C)CCCC(C)CC/C=C(\C)/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O
135563682	The molecule is an N-acyl-(2S)-hydroxyglycine resulting from the formal condensation of hexadecanoic acid (palmitic acid) with the amino group of (2S)-hydroxyglycine. It derives from a hexadecanoic acid. It is a conjugate acid of a N-hexadecanoyl-(2S)-hydroxyglycinate.	CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)O)O
135476775	The molecule is a benzothiadiazole derivative that has been functionalized with a chiral amino acid at the tail and exhibits a fused ring system. It may have potential biological activity, including as an antimicrobial or antifungal agent. It is a chiral compound with a benzothiadiazole core connected to an amino acid derivative.	C=C(C)CCN1C=NC2=C1N=CN=C2NC(CC(=O)O)N
5461090	The molecule is a maleate(2-) anion derived from maleic acid by loss of a proton from each carboxy group. It has a role as a human xenobiotic metabolite. It is a conjugate base of a maleic acid.	C(=C(C(=O)[O-])C(=O)[O-])[C@@H](C)O
124202054	The molecule is a polymer composed of PEG-ylated sorbitan, where the total number of poly(ethylene glycol) units is 20 (w + x + y + z = 20) and a single terminal is capped by a stearoyl group. It has a role as a nonionic surfactant.	CCCCCCCCCCCCCCCCCCC(=O)OCCOCC([C@@H]1[C@@H](C(CO1)OCCO)OCCO)OCCO
25229565	The molecule is an organic chloride salt and a xanthene dye. It has a role as a fluorochrome. It contains a QSY9 succinimidyl ester(1+).	CN(C1=CC=C(C=C1)S(=O)(=O)[O-])C2=CC3=C(C=C2)C(=C4C=CC(=[N+](C)C5=CC=C(C=C5)S(=O)(=O)[O-])C=C4O3)C6=CC=CC=C6S(=O)(=O)N7CCC(CC7)C(=O)ON8C(=O)CCC8=O.[Cl-]
5460337	The molecule is a monocarboxylic acid anion that is the conjugate base of a 2-oxo monocarboxylic acid derived from pyruvic acid, where the 1H-indol-3-yl group is substituted at position 3. It has a role as a Saccharomyces cerevisiae metabolite and a plant metabolite. It is an indol-3-yl carboxylic acid and a 2-oxo monocarboxylic acid, a conjugate base of a 3-(indol-3-yl)pyruvic acid, and a derivative of pyruvic acid.	C1=CC=C2C(=C1)C(=CN2)CC(=O)C(=O)[O-]
129320485	The molecule is a sesquiterpene that is 1,2,4a,5,6,8a-hexahydronaphthalene in which the isopropyl group is substituted at position 1, and there are methyl groups at positions 4 and 7. It has the 1S,4aS,8aR-diastereoisomer configuration. It is a sesquiterpene and a carbobicyclic compound.	CC1=CC[C@@H]2C(C=C(C)C)C[C@H](CC2)C1C(C)C
11652906	The molecule is a lactol that is (+)-iridodial in which the configuration of the carbon at position 7 is inverted from S to R. It has a role as a plant metabolite. It is a lactol and a monoterpenoid. It derives from an iridodial.	C[C@H]1CC[C@H]2[C@@H]1[C@@H](OC=C2C)O
86289557	The molecule is a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine in which the alkyl and the acyl groups at positions 1 and 2 are specified as hexadecyl and succinyl respectively. It is a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine and a hemisuccinate. It derives from a succinic acid. It is a conjugate base of a 1-hexadecyl-2-succinyl-sn-glycero-3-phosphocholine(1-).	CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC(=O)[O-]
135533054	The molecule is an oxyhydroxybenzoic acid derivative that is obtained by formal condensation of the carboxy group of 4-hydroxybenzoic acid with the hydrazino group of (4-hydroxyphenyl)hydrazine. It has roles as a reactive oxygen species scavenger, a plant metabolite and an antioxidant. It is a member of hydroxybenzoates, an oxyhydroxybenzoic acid and a hydrazide derivative.	O=C(NNC1=C(C(=O)O)C=CC2=CC=CC=C21)C3=CC(=CC(=C3)O)O
90546	The molecule is an N-acyl-L-alpha-amino acid anion that is the anion formed by loss of a proton from the carboxy group of N-carbamoyl-L-cysteine; major species present at pH 7.3. It is a conjugate base of a N-carbamoyl-L-cysteine.	C([C@@H](C(=O)O)N)NC(=O)N
9543223	The molecule is an oxo dicarboxylic acid that is aminohepta-2,4-dienoic acid in which the amino group is located at position 4, and one of the hydrogens of the amino group is substituted by an oxo group (the Z,E-isomer). It is a conjugate base of an oxo monocarboxylic acid and an enamine. It is a conjugate acid of the compound (2Z,4E)-4-amino-6-oxohepta-2,4-dienedioate.	C(=O)(C(=O)[O-])/C=C\C(=C/C(=O)O)\[O-]\N
9548603	The molecule is the conjugate base of (S)-indole-3-lactic acid. It derives from a propionate. It is a conjugate base of an (S)-indole-3-lactic acid.	C1=CC=C2C(=C1)C(=CN2)CC(C(=O)[O-])O
56927752	The molecule is a serine derivative obtained by formal condensation between N-butyl-L-serinamide and 2-thienylacetic acid. It is a member of thiophenes, a monocarboxylic acid amide and a L-serine derivative.	CCCCNC(=O)[C@H](CO)NC(=O)CC1=CC=CS1
136666738	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 'acid red 44'. It is an azo compound, a naphthalenesulfonic acid and a member of naphthols. It is a conjugate acid of a 7-hydroxy-8-(phenyldiazenyl)naphthalene-1,3-disulfonate.	C1=CC=C2C(=C1)C=CC=C2N=NC3=C(C4=CC=CC=C4C3=C5C=CC(=CC5S(=O)(=O)[O-])S(=O)(=O)[O-])O
73674	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.	CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=C(SC=C2)C(=O)OC
135498233	The molecule is a triazinone consisting of a s-triazine skeleton in which the hydrogens at positions 2, 4, and 6 are replaced by nitrogen atoms, while the hydrogens at positions 1, 3, and 5 are replaced by carbonyl groups. It is a triazinone and a primary arylamine. It derives from a s-triazine.	C1=NC2=C(N1)N(C=N2)C=O
10857031	The molecule is a sesquiterpenoid aldehyde, an intermedediate in the biosynthesis of artemisinin from artemisinic alcohol in Artemisia annua. It is a sesquiterpenoid, a carbobicyclic compound, an aldehyde and a member of octahydronaphthalenes.	C[C@@H]1CC[C@H]([C@@H]2[C@H]1CCC(=C2)C)C(=C)C=O
446987	The molecule is an organophosphonic acid that consists of a (1R,2S)-epoxypropyl group bonded to a phosphonic acid group. It is an enantiomer of (1S,2R)-epoxypropylphosphonic acid. It is a conjugate acid of a (1R,2S)-epoxypropylphosphonate(1-).	C1[C@H](O1)P(=O)(O)O
2735122	The molecule is the potassium salt of formic acid, which has a role as a buffer. It derives from a formic acid and is a one-carbon compound.	C(=O)[O-].[K+]
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.	C[C@@H]1C[C@H](O)[C@H](C)[C@@H](O)[C@@H]2C[C@@H](O)C[C@@H](C)C21CC[C@@H]3C[C@@H](O)C[C@@H](C[C@H]3O)CCCC(C)CCCC(C)CCCC(C)O.O
5459988	The molecule is the conjugate base of L-fuconic acid; major species at pH 7.3. It is a conjugate base of an L-fuconic acid.	C[C@@H]([C@@H](CC(=O)[O-])O)O
46843906	The molecule is a tricyclic pyridoindole, a selective and atypical antipsychotic drug that acts mainly as a 5-HT2A receptor antagonist. It is used in the treatment of schizophrenia and other psychotic disorders. It has a role as an antipsychotic drug, a serotonergic antagonist, and a dopamine antagonist.	CN(C)C1CCN(CC1)C(=O)C2CCC(N2)NC3=CC(=C(C(=C3)OC)NC4=C(C5=CC=CC=C5N6CCC7=CC=CC=C76)C(=N4)C)C
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.	C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(C(=O)C[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
5276374	The molecule is a bile acid with formula C24H40O5, derived from cholic acid through a dehydroxylation process. It is formed in the liver and acts as a detergent to emulsify fats and other organic molecules in the gastrointestinal tract, aiding in their digestion and absorption. It has a role as a mammalian metabolite and a bile acid. It is a steroid carboxylic acid and a tertiary alcohol, featuring a 3α,7α-dihydroxy-5β-cholan-24-oic acid core.	CCCCC[C@H](C)C1=CC(=O)[C@H]2C[C@H](C)\C(=C(\CCC2=C1C=C(O)CC(=O)O)O)/O
26133	The molecule is a betamethasone derivative having additional acyl and hydroxyacyl substituents at positions 17 and 21 respectively. It is a steroid ester, a 20-oxo steroid, a 3-oxo-Delta(4) steroid, an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid and a glucocorticoid. It has a role as an anti-inflammatory drug and an immunosuppressive agent. It derives from a betamethasone.	CCCC(=O)O[C@@H]1C[C@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O
644077	The molecule is an antidiuretic synthetic analogue of vasopressin with D-arginine replacing position 8 and 3-mercaptopropionic acid replacing cysteine at position 1. It increases urine concentration and decreases production, used to control excessive thirst, urination, and dehydration caused by injury, surgery, and certain medical conditions. It also has roles in diagnosing and treating cranial diabetes insipidus and renal function tests. As a vasopressin receptor agonist, renal agent, and diagnostic agent, it serves multiple functions.	C1C[C@H](N(C1)C(=O)[C@@H]2CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N
5311181	The molecule is a prostanoid that is prostaglandin A2 in which the cyclopentane ring has been replaced by a bicyclic 6-oxa-2,7-dithiabicyclo[2.2.2]octane ring. It has a role as a human metabolite. It is an arachidonic actidfuctive, prostaglandin F receptor agonist and an agent causing hyperthermia. It is a conjugate acid of a prostaglandin E2(1-).	CC(C/C=C\[C@H](O)CCCCCC#C)=C1CC(O)(CCCC(O)=O)C1
85570	The molecule is the conjugate base of 4-methylbenzenesulfonic acid, where the hydrogen on the sulfonic acid group has been replaced with a negative charge. It is a member of toluenes and arenesulfonates. It is a conjugate base of a toluene-4-sulfonic acid.	CC1=CC=C(C=C1)S(=O)(=O)[O-]
439772	The molecule is a 3-chloroalanine with R configuration at the chiral center. 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-D-alanine. It is a tautomer of a 3-chloro-L-alanine zwitterion.	C([C@@H](C(=O)O)N)Cl
49852288	The molecule is the ammonium chloride salt resulting from the reaction of the ammonium ion of the side-chain amino group of carteolol with one equivalent of chloride. It is a conjugate acid of a carteolol.	CC(C)(C)NCC(COC1=CC=CC2=C1CCC(=O)N2)O.[Cl-]
10357552	The molecule is a geranyl diphosphate, consisting of an isopentenyl diphosphate group and a dimethylallyl diphosphate group joined head-to-tail. It is a conjugate acid of a geranyl diphosphate(2-).	CC(=CCC/C(=C/CC/C(=C/COP(=O)(O)O)/C)/C)C
8093	The molecule is a methyl ketone that is heptane in which the methylene hydrogens at position 2 are replaced by an oxo group. It has a role as a plant metabolite and a flavouring agent. It derives from a hydride of a heptane.	CC(=O)CCCCCCC
78145917	The molecule is a phenyl sulfate oxoanion that is thymol in which the phenolic hydrogen has been replaced by a sulfo group; major species at pH 7.3. It is a conjugate base of thymol hydrogen sulfate. It is a monoterpenoid and an aryl sulfate oxoanion.	CC1=CC(=C(C=C1)C(C)C)OS(=O)(=O)[O-]
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-).	C([C@H]([C@@H]([C@@H](C(=O)O)O)O)O)C(=O)C(=O)OP(=O)(O)O
2302673	The molecule is an N-{1-[(naphthalen-2-yl)amino]-1-oxo-3-phenylpropan-2-yl}benzamide that is the amide obtained by formal condensation of the carboxy group of N-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-yl}benzamide and a L-phenylalanine derivative. It is an enantiomer of a N-benzoyl-D-phenylalanine 2-naphthylamide.	C1=CC=C(C=C1)C[C@H](C(=O)NC2=CC3=CC=CC=C3C=C2)NC(=O)C4=CC=CC=C4
46742353	The molecule is a diphenylmethane compound that consists of two benzene rings connected by a carbon linked to a pyrimidine ring, featuring a 1,4-diazepine ring and a tert-butyl group.	CC1=NN(C(=N1)C2=NC=CC=C2)NC3=CC=C(C=C3)C4=CC=CC=C4
849	The molecule is a racemic mixture of pipecolic acid. It is a cyclic amino acid derived from lysine and has roles as a human and plant metabolite. It is a conjugate base of a pipecolate and a tautomer of a pipecolic acid zwitterion.	C1CCNC(=O)C1
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.	COC1=C(C=CC(=C1)/C=C\2/C(=O)C3=C(O2)C=C(C=C3OC)OC)O
10481513	The molecule is a polyene antibiotic that is 2-amino-3-hydroxycyclopent-2-en-1-one in which the hydrogen at position 4 is replaced by an all-E-6-carboxyhexa-1,3,5-trien-1-yl group; in which the amino group has been acylated by a (2E,4E)-pentadec-2,4-dienoyl group; and in which the carboxy group of the resulting carboxylic acid has been condensed with the amino group of 2-amino-5-hydroxycyclohex-2-en-1-one to give the corresponding carboxamide. It is an antitumour antibiotic isolated from Streptomyces sp. A-2196. It has a role as an antineoplastic agent and a bacterial metabolite. It is a secondary alcohol, a tertiary alcohol, a cyclic ketone, a polyene antibiotic, an enamide, an enone, and a secondary carboxamide.	CCCCC(C)/C=C(\C)/C(=O)NC1=C[C@]([C@@H](CC1=O)O)(/C=C/C=C/C(=C/C(=O)NC2=C(CCC2=O)O)C)O
129626633	The molecule is an organophosphate oxoanion obtained by deprotonation of the carboxy, thiocarboxy, and phosphate OH groups of pyridinium-3,5-bisthiocarboxylic 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-3,5-bisthiocarboxylic acid mononucleotide.	C1=C(C=[N+](C=C1C(=[SH+])[S-])[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O)C(=[SH+])O
15983958	The molecule is an organophosphate oxoanion that is the trianion of prenol diphosphate arising from deprotonation of the three OH groups of the diphosphate. It has a role as an epitope, a phosphoantigen, an Escherichia coli metabolite, and a mouse metabolite. It is a conjugate base of a prenyl diphosphate(2-).	CC(=CCOP(=O)([O-])OP(=O)([O-])[O-])C
11723631	The molecule is a polyphenolic stilbene that consists of a 1,2-dihydroxy-3,5-dimethoxybenzene moiety substituted at position 2 by a 3,5-dihydroxy-4',8-dimethoxy-3'-methylphenyl moiety. It is isolated from the roots of the grapevine Vitis vinifera and exhibits antioxidant and anticancer activities. It is a polyphenolic stilbene and an aromatic ether.	CC1=CC2=C(C=C1O)C(=C3C=C(C(=C(C3=O)OC)OC2)OC)O
5282708	The molecule is a monounsaturated straight-chain fatty acid with an ethyl substitution, featuring a double bond at the C-2 position and a carboxy functional group. It has a role in metabolism and is derived from a 3-hexenoic acid.	CC/C=C/C(=O)O
132282489	The molecule is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#34-CoA; major species at pH 7.3. It is a conjugate base of an oscr#34-CoA.	C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)([O-])[O-])O)O)O
86289252	The molecule is a 1-alkylglycerone 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-heptadecylglycerone 3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-heptadecylglycerone 3-phosphate.	CCCCCCCCCCCCCCCCCCOCC(=O)COP(=O)([O-])[O-]
131708350	The molecule is a hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-methylnonanoic acid. It is a medium-chain fatty acyl-CoA and a methyl-branched fatty acyl-CoA. It is a conjugate acid of a 3-methylnonanoyl-CoA(4-).	CCCCCC(C)CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O
124202052	The molecule is a guanine derivative that features a phosphorylated ribose group, as well as a positively charged guanidino group attached to an amino acid backbone. It may serve as a ligand or play a role in various biochemical processes, such as enzyme inhibition or electron transfer.	C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OC[C@@H]4[C@H]([C@H](C(O4)O)NCCCC[C@@H](C(=O)[O-])N)O)O)O)N
74982266	The molecule is a carboxylic acid anion that results from the deprotonation of the carboxy groups of 2-sulfinoacetic acid. It is a sulfino monocarboxylic acid anion and has a role as a human metabolite, an Escherichia coli metabolite, and a mouse metabolite. It is a conjugate base of a 2-sulfinoacetic acid.	C(CS(=O)[O-])C(=O)[O-]
262800	The molecule is a member of the class of camphor ketones that is camphor substituted by a methyl group at position 1. It has a role as a plant metabolite, a volatile oil component, and a fragrance. It is a tertiary alcohol, a camphor ketone and a menthol-like aroma compound.	CC1=CCCC(C1=O)(C(=C)C)O
5702161	The molecule is a tertiary amino compound consisting of orciprenaline in which one of the hydrogens attached to the nitrogen is replaced by a propyl grouBr. A bromide salt, it has a role as a bronchodilator agent. It is a tertiary amino compound, an organic bromide salt and a member of phenylethanolamines.	CC(C)(CO)NCC(C1=CC(=C(C=C1)OC)Br)O.Br
12304196	The molecule is a eudesmane sesquiterpenoid in which the eudesmane skeleton carries a hydroxy substituent at C-11 and has a double bond between C-3 and C-4. It has a role as a volatile oil component. It is a eudesmane sesquiterpenoid, a member of octahydronaphthalenes and a tertiary alcohol.	CC1=CCC[C@]2([C@H]1C[C@@H](CC2)C(C)(C)O)C
3478	The molecule is an N-sulfonylurea that is urea in which a hydrogen attached to one of the nitrogens is replaced by a p-tolylsulfonyl group, while a hydrogen attached to the other nitrogen is replaced by a cyclohexylmethyl group. It has a role as a hypoglycemic agent and an insulin secretagogue. It is a N-sulfonylurea and a member of benzimidazoles.	CC1=CN=C(N=C1)C(=O)NC(=O)NC2=CC=C(S2)S(=O)(=O)N
134692103	The molecule is a triterpenoid that possesses an oxygenated 4,4-dimethylsteroid skeleton with a beta-hydroxy group at position 3 and an epoxy group at positions 5 and 6. It has a role as a fungal metabolite and a plant metabolite. It is a 3beta-sterol and a tetracyclic triterpenoid.	CC(=C[C@]1([C@@H](C)CC[C@@H]2[C@@]1(CC[C@@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H]([C@H]4C(=C)CCCC(O)C)O)C)C)CO
132282052	The molecule is a chlorinated pyrrolizine alkaloid that is dochmiasine in which an additional hydroxyl group is present at position 11. It has a role as a Jacobaea metabolite. It is a macrocyclic lactone, an organic heterotricyclic compound, a pyrrolizine alkaloid, a chlorinated hydrocarbon, and a tertiary alcohol. It derives from a dochmiasine.	C[C@H]1C[C@@](C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)CCOC(=O)[C@]1(Cl)O)([C@H](C)O)O
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.	C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)C)O)N)O
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.	C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H]([C@@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O)O)CO)O)O)O
9832481	The molecule is the monoanionic form of Alexa Fluor 488 with a role as a fluorochrome. It is an organosulfonate oxoanion and a xanthene dye, derived from a fluorophore. It has an important role in cell imaging and fluorescence microscopy.	C1=CC(=C(C=C1C(=O)O)C2=C3C=CC(=N)C(=C3OC4=C2C=CC(=C4S(=O)(=O)O)N)S(=O)(=O)O)C(=O)O
9543038	The molecule is a hydroxy- and oxo- fatty acid anion comprising pentanoate substituted at C-2 and C-4 with oxo and hydroxy groups respectively. It is a 2-oxo monocarboxylic acid anion, a 4-hydroxy monocarboxylic acid anion, an oxo fatty acid anion, and a hydroxy fatty acid anion. It derives from a pentanoate. It is a conjugate base of a 4-hydroxy-2-oxopentanoic acid.	CCC(C(=O)C(=O)[O-])O
24856363	The molecule is a biphenyl consisting of two phenyl rings connected by a central cyclopropane ring. It features a carbonyl group attached to one phenyl ring, with an amide substitution containing a cyclopropyl group on the other phenyl ring. It has a role as a potential inhibitor in drug discovery, specifically targeting enzymes or proteins. It is a member of biphenyls, a monocarboxylic acid amide, and a member of cyclopropanes.	CC1=CC=CC(=C1C2=C(C=C(C=C2)C(=O)NCC3CC3)C4=CC=C(C=C4)C(=O)NC5CC5)
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.	CC1OC(O2)COC2O1
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-[(Z)-N-hydroxy-2-(indol-3-yl)ethanimidoyl]-L-cysteinylglycine zwitterion.	C1=CC=C2C(=C1)C(=CN2)C/C(=N/O)/SC[C@@H](C(=O)NCC(=O)O)N
3081055	The molecule is a myo-inositol trisphosphate. It has a role as a mouse metabolite. It is a conjugate acid of a 1D-myo-inositol 3,4,6-trisphosphate(6-).	[C@H]1([C@@H]([C@H]([C@@H]([C@H]([C@H]1OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O)O
121596218	The molecule is a peptide cation obtained by deprotonation of the carboxy group and protonation of the primary amino and guanidino groups of [des-Phe(8), des-Arg(9)]-bradykinin. It is the major species at pH 7.3. It is a conjugate acid of a [des-Phe(8), des-Arg(9)]-bradykinin.	C1C[C@H](N(C1)C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)N)C(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CO)C(=O)N4CCC[C@H]4C(=O)[O-]
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 (R)-3-hydroxydodecanoic 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 (R)-3-hydroxydodecanoic acid. It is a conjugate acid of a (R)-3-hydroxydodecanoyl-CoA(4-).	CCCCCCCCCCCCC(C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O
122196	The molecule is an iodinated derivative of L-thyroxine, featuring a sulfate group attached to the phenol function. It is an iodothyronine derivative and has a role as a human and mouse metabolite. It is a conjugate acid of a thyroxine sulfate(1-).	C1=CC(=C(C=C1OC2=C(C=C(C=C2I)C[C@@H](C(=O)O)NS(=O)(=O)O)I)I)O
70680354	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 (E)-isoheptadec-2-enoic acid. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a (E)-isoheptadec-2-enoyl-CoA(4-).	CC(C)CCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
2088	The molecule is an aminoalkylphosphonic acid consisting of ethane-1,2-diamine bearing an (hydroxyphosphono)methyl substituent at the 1-position and a phosphono group at the 2-position. It is a secondary amine, a member of aminoalkylphosphonic acids and a primary alcohol. It has a role as a bone density conservation agent, an EC 3.1.3.1 (alkaline phosphatase) inhibitor and an EC 3.1.3.2 (acid phosphatase) inhibitor.	C(CC(O)(P(=O)(O)O)P(=O)(O)O)CN
70678828	The molecule is a diterpenoid that is 6a,7,8,10a-tetrahydro-6H-benzo[c]chromene substituted at position 1 by a hydroxy group, positions 6, 6 and 9 by methyl groups and at position 3 by a pentyl group. It is a biosynthetic precursor to Delta(9)-tetrahydrocannabinol, the principal psychoactive constituent of the cannabis plant. It has a role as an anti-inflammatory agent, a neuroprotective agent, a biomarker, and a metabolite. It is a diterpenoid, a benzochromene, a hydroxy monocarboxylic acid, a polyketide, and a phytocannabinoid. It is a conjugate base of Delta(9)-tetrahydrocannabinolic acid and a Delta(9)-tetrahydrocannabinol.	CCCCCC1=CC(=C2C(=C1)OC([C@H]3C[C@H](O)C2(C3)C)(C)C)C(=O)[O-]
16058032	The molecule is an organic magnesium salt that is the dimagnesium salt of ethylenediaminetetraacetic acid (EDTA). It has a role as a chelator. It contains an EDTA(2-).	C(C[NH+](CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)[O-])CC(=O)[O-].[Mg+2]
16083180	The molecule is a tetrahydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7, 3' and 5', a prenyl group at position 6, and an isoprenyl group at position 8. It has a role as a plant metabolite and exhibits antioxidant activity. It is a tetrahydroxyflavanone and a member of 4'-hydroxyflavanones. It derives from a (2S)-flavanone.	CC(=CCC1=C(C(=C(C=C1)O)O)OC2=C(C(=C(C=C2)[C@@H]3CC(=O)C4=C(O3)C=C(C=C4)O)O)CC=C(C)C)C
36400	The molecule is a tetrachlorobiphenyl in which each of the two benzene rings carries two chlorines at positions 2 and 5. It is a tetrachlorobiphenyl, a dichlorobenzene, and a member of monochlorobenzenes.	C1=CC(=C(C=C1C2=CC(=C(C=C2)Cl)Cl)Cl)Cl
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.	COC1=C(C=C(C=C1C(=O)[O-])O)OC
71581123	The molecule is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (15Z)-tetracosenoyl-CoA. It is a conjugate base of a (15Z)-tetracosenoyl-CoA.	CCCCCCCCCCCCCCCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O
129626615	The molecule is a phosphatidylcholine 26:0 in which the acyl groups specified at positions 1 and 2 are palmitoyl and hexanoyl respectively. It derives from a hexanoic acid and a palmitic acid.	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC=O
118770	The molecule is a phthalic acid monoester resulting from the condensation of one of the carboxy groups of phthalic acid with isopropanol. It has a role as a metabolite. It is an isopropyl ester and a phthalic acid monoester.	CC(C)OC(=O)C1=CC=CC=C1C(=O)O
12315492	The molecule is a sesquiterpene that is 1,6-dimethylcyclodeca-1,3,5-triene attached to a prop-1-ene tail at position 5. The configuration of the two chiral centers is R for the carbon in the prop-1-ene tail and S for the carbon in the cyclodeca-1,3,5-triene ring. This compound has a role as a plant metabolite and can be found in various essential oils.	CC1=CCC[C@@](C)(CCC=C(C)C)C1=C
6971305	The molecule is an amino acid zwitterion resulting from the transfer of a proton from the carboxy group to the amino group of (2S)-glufosinate. It is a conjugate acid of a (2S)-glufosinate zwitterion(1-). It is an enantiomer of a glufosinate-P zwitterion. It is a tautomer of a (2S)-glufosinate.	CP(=O)(CC[C@@H](C(=O)[O-])[NH3+])O
45266519	The molecule is a pyruvic acid having a 5-benzyloxyindol-3-yl group at the 3-position. It derives from a pyruvic acid. It is a conjugate base of a 3-(5-benzyloxyindol-3-yl)pyruvate.	C1=CC=C(C=C1)COC2=CC3=C(C=C2)NC=C3CC(=O)C(=O)[O-]
11637	The molecule is a simple organic salt, formed by the reaction of methylamine and hydrochloric acid. It consists of a protonated methylamine cation and a chloride anion. It is the conjugate acid of methylamine and a methyl ammonium compound.	CN.[Cl-]
73562	The molecule is a serine derivative that is L-serine substituted at the beta-position by a phenyl group. It is a L-alpha-amino acid and a phenylserine. It is a conjugate acid of a L-threo-3-phenylserinate and an enantiomer of a D-threo-3-phenylserine. It is a tautomer of a L-threo-3-phenylserine zwitterion.	C1=CC=C(C=C1)[C@@H](C[C@@H](C(=O)O)N)O
16019969	The molecule is a molecular salt containing a negatively charged carbon atom triple bonded to a positively charged nitrogen atom and a sulfur atom. It is a one-carbon compound, a nitrogen compound, and a sulfur compound.	C#[N+][S-]
70678558	The molecule is a tetracyclic sesquiterpene with a tricyclo[6.4.0.0(2,7)]dodecane skeleton substituted at positions 2, 6 and 6 by methyl groups, and a bridging isopropyl group at positions 3 and 10. It has a role as a plant metabolite and an insect repellent. It is a tetracyclic sesquiterpene and a bridged compound.	C[C@@H]1[C@H]2CC[C@H](C1)C[C@]3(C[C@@H]23)C(C)C
91861779	The molecule is a branched amino tetrasaccharide consisting of a linear trisaccharide of beta-D-galactose, N-acetyl-beta-D-glucosamine and (at the reducing end) N-acetyl-D-galactosamine residues linked sequentially (1->3) and (1->6), to the N-acetyl-D-galactosamine residue of which is also linked (1->3) a further beta-D-galactose residue. It is an amino tetrasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@H](O[C@@H]([C@H]2O)O[C@@H]3[C@@H]([C@H](O[C@@H]([C@@H]3O)CO)O)O[C@H]4[C@H]([C@@H]([C@H]([C@H](O4)CO)O)O)O)NC(=O)C)CO)O)O)O[C@H]5[C@H](O[C@H]([C@@H]([C@H]5O)O)O)CO)O
7657	The molecule is an ether in which the oxygen atom is linked to a benzyl and a phenyl group. It is a member of the class of benzyl phenyl ethers and has a role as a metabolite.	C1=CC=C(C=C1)OCC2=CC=CC=C2
49832001	The molecule is a diarylheptanoid that is heptan-3-ol substituted by an acetoxy group at position 3, a 4-hydroxyphenyl group at position 1, and a 3,4-dihydroxyphenyl group at position 7 (the 3R-stereoisomer). It has been isolated from various plant sources, such as Anemone rivularis. It has a role as a plant metabolite. It is a diarylheptanoid, a member of catechols, and an acetate ester.	CC(=O)O[C@H](CCCCC1=CC(=C(C=C1)O)O)CCC2=CC=C(C=C2)O
439934	The molecule is an amino-substituted scyllo-inositol, featuring a phosphate group at the 4-position and two amino groups at positions 1 and 5. It is a conjugate acid of a 1,5-diamino-1,5-deoxy-scyllo-inositol 4-phosphate(2-).	[C@H]1([C@H](C([C@H]([C@@H]([C@H]1[NH2])O)OP(=O)(O)O)O)[NH2])O
71581040	The molecule is a modified guanosine nucleoside carrying a 2-aminoethyl group on position 7 of the guanine base. It is a ribonucleoside monophosphate and a hydroxy compound. It derives from a guanosine 5'-monophosphate.	CC1=C(N2C(=O)C3=C(N(C2=N1)C)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)CC([C@@H](C(=O)O)N)O
452967	The molecule is a C20-gibberellin, initially identified in Vicia faba, that is gibberellin A12 in which a hydroxy substituent is present at the 7alpha- position. It has a role as a plant metabolite. It is a C20-gibberellin and a dicarboxylic acid. It is a conjugate acid of a gibberellin A53(2-).	C[C@@]12CCC[C@@]([C@H]1C[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)(C)C(=O)O)(C)CO
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.	C[C@H](CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5CCC7=CC(=O)CC[C@]67C)C
49859721	The molecule is an aryl beta-D-glucoside and a hydroxy monocarboxylic acid that is a vanillic acid attached to a beta-D-glucopyranosyl residue at position 4 via a glycosidic linkage. It is an aryl beta-D-glucoside, a vanillate ester, a monosaccharide derivative and a member of benzoic acids. It derives from a vanillic acid.	C1=CC(=C(C=C1C(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O
5289353	The molecule is an oligosaccharide sulfate that is 2-acetamido-beta-D-glucopyanose in which the hydroxy groups at positions 3 and 4 have been glycosylated by alpha-L-fucopyransyl and 4-O-sulfo-beta-D-galactopyranosyl groups, respectively. It is an oligosaccharide sulfate and an amino trisaccharide.	C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](OC([C@@H]2NC(=O)C)O)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)OS(=O)(=O)O)O)O)O)O
25111664	The molecule is a polycyclic cage that has a role as a bacterial metabolite. It is a hydroxy derivative of platensimycin isolated from Streptomyces platensis. It is a cyclic ether, a cyclic ketone, a polycyclic cage, a tertiary alcohol, an aromatic amide, and a monocarboxylic acid amide. It derives from a platensimycin.	C[C@]12C[C@]34C[C@H]1C[C@@H]([C@H]3[C@](C(=O)C=C4)(C)CCC(=O)N[C@@H]5C=C(C=C5O)O)O2
6918248	The molecule is a dibenzodiazepine consisting of a 3-(trifluoromethyl)phenyl group with piperazine substitution. It is a serotonin-dopamine antagonist that has a role as an atypical antipsychotic, xenobiotic, and an environmental contaminant. It is a member of (trifluoromethyl)benzene derivatives and dibenzodiazepines.	C1CN(CCN1CCN2C=NC3=C2C=CC=C3)C4=CC(=CC=C4)C(F)(F)F
86369	The molecule is a member of the class of triazoles that is 2,4-dihydro-3H-1,2,4-triazol-3-one which is substituted at positions 2, 4, and 5 by 4-chloro-2-(methylsulfonyl)phenyl, difluoromethyl, and methyl groups, respectively. It is a member of triazoles, a member of monochlorobenzenes, and a member of sulfonyl compounds.	CC1=NN(C(=O)N1)C2=C(C=C(C=C2Cl)NS(=O)(=O)C)ClC(F)F
2083	The molecule is a phenol having a hydroxymethyl group at C-2 and a 1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl group at C-4; derivative of phenylethanolamine. It is a member of phenols, an ether, a secondary alcohol, a primary alcohol and a secondary amino compound. It derives from a phenylethanolamine.	CC(C)(C)NCC(C1=CC=C(C(=C1)O)CO)O
62921	The molecule is a hydrated form of a cephalosporin antibiotic having a methyl and a beta-(2R)-2-amino-2-phenylacetamido group 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-). The water molecule in the structure indicates the presence of a hydration shell around the molecule.	CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)SC1)C(=O)O.O
80307	The molecule is a chiral amino alcohol that is ethane with a hydroxy substituent at C-1 and an amino substituent at C-2 in the (S)-configuration. It has a role as a biological metabolite. It is a primary amine, a primary alcohol, and a member of ethanolamines.	C[C@H](N)CO
10530497	The molecule is a dioxo monocarboxylic acid anion obtained by the deprotonation of the carboxylic group of globostellatic acid A. It is a conjugate base of a globostellatic acid A.	C/C(=C\C=C\C(=C\1/C(=O)C[C@@H]2[C@@]1(CC[C@@H]3[C@@]2(CC[C@H]([C@]3(C)C(=O)O)OC(=O)C)C)C)\C)/C=C/C(C(C)(C)O)OC(=O)C
54730539	The molecule is an organic anion and the conjugate base of L-dehydroascorbic acid, arising from the deprotonation of the acidic C2-position. It has a role as a human metabolite. It is a conjugate base of a L-dehydroascorbic acid.	C([C@@H]1C(=C(C(=O)O1)O)O)O
86289284	The molecule is a racemate comprising equimolar amounts of (R)- and (S)-tosufloxacin tosylate monohydrate. It has a role as an antimicrobial agent, an antiinfective agent, a DNA synthesis inhibitor, a hepatotoxic agent and a topoisomerase IV inhibitor. It contains a (S)-tosufloxacin tosylate, a (R)-tosufloxacin tosylate, and a tosufloxacin tosylate anion.	CC1=CC=C(C=C1)S(=O)(=O)O.C1CN(C[C@H]1N)C2=C(C=C3C(=O)C(=CN(C3=N2)C4=C(C=C(C=C4)F)F)C(=O)O)F.O
25201556	The molecule is the zwitterion resulting from the transfer of a proton from the carboxy group to the beta-amino group of 3-aminoalanine. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a tautomer of a 3-aminoalanine.	C(C(C(=O)[O-])[NH3+])N
121225507	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 1-hydroxyphytoceranoic 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.	CCCCCCCCCCCCCCCCC(C=O)O[C@H]1[C@@H]([C@H](O[C@@H]([C@@H]1OC(=O)CCCCCCCCCCCCCCCCCCCC)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OS(=O)(=O)O)CO)O[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C
439741	The molecule is a phosphorylated metabolite of adenosine monophosphate, featuring a 2-phosphoglycerate moiety. It plays a role in glycolysis and is involved in various biological processes. It is a conjugate acid of a 3'-phosphoadenosine 2'-phosphoglycerate(3-).	C(C(C(=O)O)OP(=O)(O)O)OCC1=NC(C=N1)C2C(C(C(O2)COP(=O)(O)O)O)O
1745	The molecule is an imidazole compound substituted at position 2 by a hydroxymethyl group. It is a member of imidazoles and has a role as a biological metabolite and a fungal metabolite.	C1=CN=C(N1)CO
639636	The molecule is a labdane diterpenoid with a double bond between C(8)-C(13), an allylic hydroxyl group at C(15), and an E-configured double bond between C(1) and C(6). It is a derivative of labda-8(17),13-dien-15-ol and has unique structural features, including a tricyclic core and a secondary hydroxyl group.	C/C(=C\CO)/CC[C@@H]1C(=C)CC[C@H]2[C@@]1(CCCC2(C)C)C
11679714	The molecule is a cyclic hexapeptide echinocandin antibiotic that inhibits the synthesis of 1,3-beta-D-glucan, an essential component of fungal cell walls. It is active against Candida and Aspergillus species and is used for the treatment of invasive candidiasis. It has a role as an antiinfective agent, a broad-spectrum antifungal agent. It is an echinocandin and an antibiotic antifungal drug.	CCCCCOC1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)N[C@H]3C[C@H]([C@H](NC(=O)[C@@H]4[C@H]([C@H](CN4C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]5C[C@H](CN5C(=O)[C@@H](NC3=O)[C@@H](C)O)O)[C@@H]([C@H](C6=CC=C(C=C6)O)O)O)[C@@H](C)O)C)O)O)O
2783	The molecule is the ammonium ion that is the conjugate acid of clenbuterol, formed by protonation of the secondary amine nitrogen atom. It is a conjugate acid of a clenbuterol.	CC(C)(C)NCC(C1=C(C(=C(C=C1)Cl)N)Cl)O
70678762	The molecule is a withanolide and a steroidal alkaloid that is cardenolide consisting of a 5,20-withanolide scaffold carrying a 2,3-unsubstituted butanolide moiety. It has a role as an antineoplastic agent and a plant metabolite. It is a cardenolide and a steroidal alkaloid. It derives from a withanolide.	CC1(C)[C@H]2CC[C@@]3(C)[C@@H](C(=O)N3)[C@@H]2CC1C1C(=O)OC(=O)[C@@H]1C
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-).	C[C@H](CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5[C@H](CC7=CC(=O)CC[C@]67C)O)C
652	The molecule is an amino-acid anion. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a nonanoate. It is a conjugate base of a 7,8-diaminononanoic acid.	C[C@H]([C@H](CCCCCC(=O)O)N)N
9548784	The molecule is an orthotellurate ion. It is a conjugate base of an orthotellurate(3-). It is a conjugate acid of an orthotellurate(5-).	O[Te]([O-])([O-])([O-])([O-])[O-]
49867229	The molecule is a cyclonucleoside analog that consists of a ribose moiety that is conformationally restricted by a bicyclic furano[2,3-d]pyrimidine ring system. It is a structural analog of adenosine 5'-monophosphate and has antiviral properties.	C1[C@@H]([C@@H](O[C@@]1(COP(=O)(O)O)CO[P](=O)(O)O)N2C=NC3=C2N=CN=C3N)O
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.	C(CC(=O)N)[C@@H](C(=O)O)[NH3+]
86289088	The molecule is a 1-(phosphoribosyl)imidazolecarboxamide resulting from the formal condesation of the carboxy group of 5-amino-1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-imidazole-4-carboxylic acid with the amino group of L-aspartic acid. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a succinic acid. It is a conjugate acid of a SAICAR(4-).	C[C@H](CC(=O)C(=O)[O-])N1C=NC2=CN=C(C(=O)N2C1=O)OP(=O)([O-])[O-]
6998031	The molecule is a dipeptide composed of L-glutamic acid and L-threonine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-glutamic acid and a L-threonine.	CC(C(C(=O)O)NC(=O)CCC(C(=O)O)N)O
467296	The molecule is a gallate ester obtained by formal condensation of the carboxy group of (3R)-3-(2,4-dihydroxy-3-methoxyphenyl)-2-propanoyl methyl ester with the (3S)-hydroxy group of (+)-catechin. It has a role as a metabolite. It is a gallate ester, a polyphenol, and a member of flavans. It derives from a (+)-catechin and a galloyl methyl ester.	C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O
66093	The molecule is a monocarboxylic acid that is hexanoic acid substituted by a phenyl group at position 6. It has a role as a flavoring agent, a fragrance, and a surfactant. It is a member of benzenes and an aryl-alkyl carboxylic acid.	O=C(CCCC)C1=CC=CC=C1
321	The molecule is a member of porphyrinogens. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a protoporphyrinogen(2-).	CC1=C2CC3=C(C(=C(N3)CC4=C(C(=C(N4)CC5=C(C(=C(N5)CC(=C1CCC(=O)O)N2)C)CCC(=O)O)C)CCC(=O)O)C)CCC(=O)O
66125	The molecule is a quaternary ammonium iodide salt in which the cation has three methyl substituents and one ethyl substituent around the central nitrogen. It is an organic iodide salt with potential applications in chemical synthesis and pharmaceuticals. It is a quaternary ammonium salt and an organic iodide salt. It contains a triethylmethylammonium cation.	CC[N+](C)(C)C.[I-]
38362126	The molecule is a diarylheptanoid that is hept-6-en-3-ol substituted by a 4-hydroxyphenyl group at position 1 and a 4-hydroxyphenyl group at position 7 (the 3R-stereoisomer). It has been isolated from the rhizomes of Curcuma kwangsiensis. It has a role as a plant metabolite. It is a diarylheptanoid, a member of catechols and a secondary alcohol.	C1=CC(=CC=C1[C@@H](CC/C=C/CC2=CC=C(C=C2)O)O)O
13996693	The molecule is a triterpenoid saponin that is cycloastragenol glycosylated at positions 3 and 6 by 2,3-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.	CC(=O)O[C@H]1[C@@H](CO[C@@H]([C@H]1OC(=O)C)O[C@H]2CC[C@]34C[C@]35CC[C@@]6([C@H]([C@H](C[C@]6([C@@H]5C[C@@H]([C@H]4C2(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)O)[C@]8(CC[C@H](O8)C(C)(C)O)C)C)O
339496	The molecule is a benziodoxole compound having an oxo substituent at the 3-position, an iodosyl substituent at the 1-position and a peroxo group at the 2-position. It is an organoiodine compound and has potential applications in organic synthesis and oxidation reactions.	C1=CC=C2C(=C1)C(=O)OI2O
91855786	The molecule is an oligosaccharide sulfate consisting of alpha-L-threo-hex-4-enopyranuronic acid and 2-acetamido-2-deoxy-beta-D-glucopyranose joined in sequence by a (1->4) glycosidic bond. It is an oligosaccharide sulfate, an amino disaccharide, an alpha,beta-unsaturated monocarboxylic acid, a member of acetamides, and an enol.	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O[C@H]2[C@@H]([C@H](C(=C(O2)C(=O)O)O)O)OS(=O)(=O)O)O
53477461	The molecule is a hydroperoxy fatty acid that is (5Z,8Z,11Z,14Z,17Z)-eicosapentaenoic acid bearing an additional hydroperoxy group at position 12. It has a role as a human metabolite and a mouse metabolite. It is a hydroperoxy fatty acid, a long-chain fatty acid, and a polyunsaturated fatty acid. It derives from an all-cis-5,8,11,14,17-eicosapentaenoic acid. It is a conjugate acid of a 12-H(p)EPE(1-).	CC/C=C\C/C=C\C/C=C\C/C=C\CC(/C=C/CCCC(=O)O)OO
72193751	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)-tetracosahexaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,6Z,9Z,12Z,15Z,18Z)-tetracosahexaenoyl-CoA.	CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O
9905162	The molecule is a polyketide obtained by hydrolysis of the pyranone ring of monacolin J. It has a role as a fungal metabolite. It is a polyketide, a hydroxy monocarboxylic acid and a member of hexahydronaphthalenes. It derives from a monacolin J. It is a conjugate acid of a monacolin J carboxylate.	C[C@@H]1C[C@@H]([C@@H]2[C@H]([C@H](C=CC2=C1)C)CC[C@H](C[C@H](CC(=O)O)O)O)O
11638	The molecule is a one-carbon compound that is methane in which one of the hydrogens is replaced by a fluoro group. It has a role as a refrigerant, a fuel, and an inhalation anesthetic. It is a member of fluoroalkanes and a one-carbon compound.	CF
38779	The molecule is an organic thiophosphate that is the 4-bromo-2-chlorophenyl ester of O-ethyl S-propyl thiophosphorodichloridate. It has a role as an agrochemical, an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an EC 3.1.1.8 (cholinesterase) inhibitor, and an insecticide. It is an organic thiophosphate, a bromochlorobenzene and an organosulfur compound. It derives from a 4-bromo-2-chlorophenol.	CCOP(=S)(OC)SC1=CC=C(C=C1Br)Cl
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.	C(CC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)[C@H](C(=O)O)N
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.	CCOc1c(nn2c1c(cn2)c3cnc(nc3Nc4cccc(c4)OC)N)C
23391637	The molecule is a polyether that consists of a central cyclic heptane ring substituted by six oxyethylene groups and one hydroxy group. It is a member of polyethers, cyclic heptanes, and polyols. It has a role as a non-ionic surfactant and a chelating agent.	C(C(C(OC)C)OC)(C)OC
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-).	C([C@@H]([C@H]([C@@H](COP(=O)(O)O)O)O)O)O
3672	The molecule is an iso-ibuprofen analog. It is a monocarboxylic acid with a modified 2-isopropylphenyl group. It may have a role as a non-steroidal anti-inflammatory drug and a non-narcotic analgesic. It derives from a phenylacetic acid.	CC(C1=CC=C(C=C1)CC(C)C)C(=O)O
91826539	The molecule is a linear 27-membered polypeptide comprising the sequence Lys-Gly-Lys-Gly-Lys-Gly-Lys-Gly-Lys-Gly-Glu-Asn-Pro-Val-Val-His-Phe-Phe-Lys-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 tyrosyl [MBP83-99(Y(91))]. It has a role as an epitope.	CCC(C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C(C)O)C(=O)N2CCC[C@H]2C(=O)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CC5=CC=CC=C5)NC(=O)[C@H](CC6=CNC=N6)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]7CCCN7C(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)N
101987000	The molecule is a triterpenoid saponin that is composed of soyasapogenol B having an alpha-L-rhamnopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->2)-beta-D-glucopyranosiduronic acid moiety attached at the 3-position via a glycosidic linkage. It 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-).	C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(C[C@H]5O)(C)C)C)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)O[C@H]7[C@H]([C@@H]([C@@H](O[C@H]7O[C@H]8[C@@H]([C@H]([C@H](O[C@H]8O)CO)O)O)O)CO)O)O)O)O)C(=O)O
86583406	The molecule is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) in which the phosphatidyl acyl groups at positions 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.	CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCCCCCCCCCCCCCCCC
20603332	The molecule is a tricarboxylic acid that consists of 1,4,7,10-tetraazacyclododecane bearing three carboxymethyl substituents at positions 1, 4 and 7 as well as a 2-hydroxypropyl group at position 10. It is a conjugate acid of a HP-DO3A(3-). It derives from a hydride of a 1,4,7,10-tetraazacyclododecane.	CC(CN1CCN(CCN(CCN(CC1)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])O
70789028	The molecule is an inositol C20 phosphodihydroceramide(1-) in which the N-acyl group is specified as palmitoyl; major species at pH 7.3. It is an inositol C20 phosphodihydroceramide(1-) and an Ins-1-P-Cer-A 32:0(1-). It derives from a N-hexadecanoylsphinganine.	CCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)[C@@H](CCCCCCCCCC)O
5460212	The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 1-(5-phospho-beta-D-ribosyl)-5-[(5-phospho-beta-D-ribosylamino)methylideneamino]imidazole-4-carboxamide. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 1-(5-phospho-beta-D-ribosyl)-5-[(5-phospho-beta-D-ribosylamino)methylideneamino]imidazole-4-carboxamide.	C1=NC(=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)N/C=N\[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)C(=O)N
5321164	The molecule is a monosaccharide derivative that is trans-chalcone substituted by hydroxy groups at positions 4, 2', and 4', a double bond at position 2', and a beta-D-glucopyranosyloxy group at position 6'. It has a role as a plant metabolite and an antioxidant. It is a member of chalcones, a member of resorcinols, a beta-D-glucoside, and a monosaccharide derivative. It derives from a trans-chalcone.	C[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)O[C@H]2C[C@](C3=C(O2)C=C(C=C3)O)(C(=O)O)CCCC(=O)CC)O)O)O
11027987	The molecule is a disaccharide containing a 2-acetamido-beta-D-galactopyranose residue and a D-glucopyranose residue joined in sequence by (1->4) glycosidic bond. It is an amino disaccharide and a member of acetamides. It derives from N-acetyl-beta-D-galactosamine and D-glucose.	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)CO)O)O
134160281	The molecule is an amino trisaccharide consisting of an alpha-D-galactopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose and N-acetyl-beta-D-galactosaminyl residues joined in sequence by (1->4) and (1->3) glycosidic linkages. It is an amino trisaccharide, a glucosamine oligosaccharide and a member of acetamides.	C[C@H]1[C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO)OCCCCCN)O)CO)O)O)NC(=O)C
139600860	The molecule is a glycophytoceramide having a 4-O-(4-fluorobenzyl)-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. It derives from an alpha-D-galactose.	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCC2=CC=C(C=C2)F)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O
21636178	The molecule is a 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 carbobicyclic compound, and a diterpene lactone. It derives from a tiglic acid.	C[C@@H]1[C@@H]([C@@H]2[C@@H]([C@@H]([C@]1(C)CC[C@H](C=C)OC(=O)C)O)CCCC2(C)C)OC(=O)C
20843327	The molecule is a long-chain unsaturated fatty acid anion that is the conjugate base of (9Z,13S)-12,13-epoxyoctadeca-9,11-dienoic 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-dienoic acid.	CC/C=C\C[C@H]1/C(=C/C=C\CCCCCCCC(=O)[O-])/O1
16898	The molecule is a straight-chain saturated fatty acid that is eicosanoic acid, also known as arachidic acid, where one of the methyl groups has been oxidised to a carboxylic acid. It has a role as a plant metabolite. It is a straight-chain saturated fatty acid and a long-chain fatty acid. It is a conjugate acid of an eicosanoate anion.	CCCCCCCCCCCCCCCCCCCCC(=O)O
132282120	The molecule is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#14, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#14.	C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCC(=O)[O-])O)O
53477645	The molecule is a cyclic peptide consisting of L-phenylalanine, L-tyrosine, L-proline L-threonine, and L-cysteine residues joined together by amide bonds. It has a role as a metabolite and exhibits biological activity as a potential drug lead.	C[C@H](C(=O)O[C@@H](CO)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)SCC(=O)N[C@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CO)C(=O)O[C@@H]3C[C@@H]([C@H](O3)C(=O)N4CCC[C@H]4C(=O)O5)OCO5")
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 1-acyl-sn-glycero-3-phosphoserine(1-) and a lysophosphatidylserine 20:4(1-). It is a conjugate base of a 1-arachidonoyl-sn-glycero-3-phosphoserine.	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC(=O)O[C@H](COP(=O)([O-]))O
442260	The molecule is a flavan glycoside that is (2S)-flavan substituted by a hydroxy group at position 7, methoxy groups at positions 3' and 4' and a beta-D-glucopyranosyloxy group at position 5 respectively. It has a role as a plant metabolite. It is a flavan glycoside, a methoxyflavan, a hydroxyflavan, a monosaccharide derivative and a beta-D-glucoside. It derives from a (2S)-flavan.	COC1=CC=C(C=C1)[C@@H]2CCC3=C(O2)C(=C(C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
102067377	The molecule is a dipeptide composed of L-glutamic acid and L-lysine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-glutamic acid and a L-lysine.	C(CCN)C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)N
102164179	The molecule is an icosanoid that consists of (6E,8Z,11Z,14Z,17Z)-5-oxoicosapentaenoic acid. It has a role as a human xenobiotic metabolite and a signaling molecule. It is a long-chain fatty acid and an oxo fatty acid. It derives from an (8Z,11Z,14Z,17Z)-icosatetraenoic acid. It is a conjugate acid of a (6E,8Z,11Z,14Z,17Z)-5-oxoicosapentaenoate.	CCCCC(=O)/C=C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O
69248	The molecule is the L-stereoisomer of 4-hydroxyproline. It has a role as a human metabolite, a plant metabolite, and a mouse metabolite. It is a tautomer of a trans-4-hydroxy-L-proline zwitterion and a conjugate acid of a 4-hydroxyprolinate. It is an enantiomer of a 4-hydroxy-D-proline.	C1[C@H](NCC1O)C(=O)O
445282	The molecule is a methionine derivative in which the sulfur has been oxidised to the corresponding sulfone. It is a methionine derivative, a sulfone and a non-proteinogenic alpha-amino acid.	CS(=O)(=O)CC[C@@H](C(=O)O)N
7583	The molecule is an aromatic ether known as diphenyl ether or phenyl phenyl ether, which consists of two phenyl rings connected by an oxygen atom. It is commonly used as a high-temperature solvent, and has a role as a non-covalent and structure-directing agent in various applications.	C1=CC=C(C=C1)OC2=CC=CC=C2
102030	The molecule is a 17alpha-hydroxy steroid, a 21-hydroxy steroid, a 3beta-hydroxy-Delta(5)-steroid, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It has a role as a mouse metabolite. It derives from a pregnenolone.	C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC=C4[C@@]3(CC[C@@H](C4)O)C
5312868	The molecule is the (R)-enantiomer of 3-hydroxydocosanoic acid. It is a 3-hydroxy fatty acid and a (3R)-3-hydroxy monocarboxylic acid. It is an enantiomer of a (3S)-3-hydroxydocosanoic acid. It is a conjugate acid of a (3R)-3-hydroxydocosanoate.	CCCCCCCCCCCCCCCCCCCCC[C@H](C(=O)O)O
7418	The molecule is a methylbenzoic acid with a methyl group in the meta-position. It is an aromatic carboxylic acid and a derivative of both toluene and benzoic acid. It is a conjugate acid of a m-toluic acid.	CC1=CC(=CC=C1)C(=O)O
6885	The molecule is a monocyclic dicarboxylic anhydride derived from ortho-dicarboxylic acids. It is an unsubstituted naphthoic anhydride. It has a role as an allergen and a hapten. It is a cyclic dicarboxylic anhydride and a member of naphthalenes.	C1C2=CC=CC=C2C(=O)O1
53239741	The molecule is a fifteen-membered glycopeptide comprising glycyl, cyclopropylalanyl, 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.	CC1=CC(=CC=C1)C[C@@H](C(=O)N[C@@H](CC[C@H](CN)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)NCC(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)O)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC4CC4)NC(=O)CN
83887	The molecule is the D-enantiomer of aspartic acid. It has a role as a plant metabolite, a human 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.	C([C@H](C(=O)O)N)C(=O)O
443629	The molecule is an ammonium ion resulting from the protonation of the amino group of validamycin A. The major species at pH 7.3. It has a role as an antimicrobial agent, a bacterial metabolite, an antifungal agrochemical, an EC 2.4.1.231 [alpha,alpha-trehalose phosphorylase (configuration-retaining)] inhibitor, an EC 2.4.1.64 (alpha,alpha-trehalose phosphorylase) inhibitor and an EC 3.2.1.28 (alpha,alpha-trehalase) inhibitor. It is a conjugate acid of a validamycin A.	C1[C@@H]([C@H]([C@@H]([C@H]([C@H]1N[C@H]2C=C([C@H]([C@@H]([C@H]2O)O)O)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)CO
91825578	The molecule is an N-acylsphingosine 1-phosphate(2-) in which the N-acyl group is specified as dodecanoyl (lauric acid). It is a conjugate base of N-dodecanoylsphingosine 1-phosphate.	CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)([O-])[O-])NC(=O)CCCCCCC)O
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.	C[C@@H]1[C@H]([C@@H]([C@H](C2=CC(=C(C=C12)O)OC)CO)CO)C3=CC(=C(C=C3)O)O
71627238	The molecule is a branched pentasaccharide consisting of beta-D-galactose, alpha-D-glucosyl, alpha-D-mannosyl, beta-D-abequosyl and alpha-L-rhamnosyl residues, with the latter two linked via (1->3) and (1->2) linkages to the non-reducing terminal mannose and glucose residues, respectively. The structure constitutes a possible epitope of the O-antigen polysaccharide in Shigella.	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C)O)O)O)O)O)O
25246274	The molecule is an alpha-amino acid anion that features a cationic amino group and two anionic carboxy groups. It is derived from the L-configuration of N-formimidoyl-L-glutamic acid. It has roles as a human metabolite and a dicarboxylic acid dianion. It is a conjugate base of N-formimidoyl-L-glutamic acid and a conjugate acid of N-formimidoyl-L-glutamate(2-).	C(CC(=O)[O-])[C@@H](C(=O)[O-])[NH+]=CN
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.	C[C@H](CC[C@@H](C(C)COS)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C
86341926	The molecule is a 14-membered cyclic depsipeptide containing eight L-amino acid residues: asparagine, glycine, glutamine, histidine, leucine, proline, threonine, and tyrosine; and six hydroxy acid residues. It is a metabolite and has a role as a serine protease inhibitor with antiviral and antitumor properties. It is a macrocycle and a cyclodepsipeptide.	C[C@H]1C(=O)N[C@@H](C(=O)N[C@H](C(=O)N([C@@H](C(=O)N[C@@H](C(=O)O1)CCCNC(=N)N)CC(=O)N)C)C)CC[C@@H](C2=CC=CC=C2)N=C(N)N
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 a polyunsaturated fatty acyl-CoA, an ultra-long-chain fatty acyl-CoA, and a 3-substituted propionyl-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-).	CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
24459	The molecule is a lead(II) chloride compound, a crystalline substance composed of lead(II) cations and chloride anions. It is a lead coordination entity and a chloride salt. It contains a lead(2+).	Cl[Pb]Cl
91772	The molecule is an N-sulfonylurea containing a carbamate group and a 4-methoxy-6-methyl-1,3,5-triazin-2-yl group. It is a derivative of tribenuron and acts as a herbicide and an acetolactate synthase inhibitor. It is a member of 1,3,5-triazines, a benzoate and a N-sulfonylurea.	CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)O
71768063	The molecule is a cytochalasan alkaloid found in Chaetomium globosum. It has a role as a Chaetomium metabolite. It is a cytochalasan alkaloid, a member of indoles and a macrocycle.	C[C@H]1C/C=C/[C@H]2[C@@H](C(=C)[C@H]([C@@H]3[C@@]2(C(=O)C[C@@H]4[C@@H]1C(=C(C4=O)O)C)C(=O)N[C@H]3CC5=CNC6=CC=CC=C65)C)O
23615388	The molecule is the hydroxy monocarboxylic acid anion that is the conjugate base of 3-(imidazol-5-yl)lactic acid. It derives from a lactate. It is a conjugate base of a 3-(imidazol-5-yl)lactic acid.	C1=C(NC=N1)[C@@H](C(=O)[O-])O
766745	The molecule is an alkyl cinnamate obtained by the formal condensation of the carboxy group of 3,4-dimethoxycinnamic acid with methanol. It is a member of methoxybenzenes and an alkyl cinnamate. It derives from a 3,4-dimethoxycinnamic acid.	COC1=CC(=CC(=C1OC)/C=C/C(=O)OC)OC
72715810	The molecule is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) in which the 1-acyl group is hexadecanoyl (palmitoyl) and the 2-acyl group is dodecanoyl (lauroyl); major species at pH 7.3. It is a phosphatidylglycerol(1-) and a 1,2-diacyl-sn-glycero-3-phosphoglycerol(1-). It is a conjugate base of a 1-palmitoyl-2-lauroyl-sn-glycero-3-phospho-(1'-sn-glycerol).	CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC)COP(=O)([O-])OC[C@H](CO)O
890	The molecule is a myo-inositol hexakisphosphate, also known as phytic acid or inositol hexaphosphate. It has a role as a chelating agent, enzyme inhibitor, and an antioxidant. It derives from a myo-inositol and is a conjugate acid of a myo-inositol hexakisphosphate(12-).	[C@H]1([C@@H](C([C@H]([C@@H](C1O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O}OP(=O)(O)O
86289706	The molecule is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,19R)-19-hydroxyeicos-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-hydroxyeicos-2-enoic acid. It is a conjugate acid of an ascr#35(1-).	C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@@H](CCCCCCCCCCCCCCCCC/C=C/C(=O)O)C)O)O
54676254	The molecule is a hydroxycoumarin that is 4-hydroxycoumarin substituted at position 3 by a 1,2,6-trimethyl-7-(4-methyl-2-furyl)-hepta-2(E),5(E)-dienyl moiety. 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 sesquiterpenoid, a hydroxycoumarin, an aromatic ether and a member of furans.	CC(=O)C/C=C(\C)/C/C=C(\C)/CC1=C(C(=C2C=C(C=C(O2)C(C=C3COC4=CC(=C(C=C34)O)O)OC1=O)C)O)C
25245616	The molecule is a 1,3-thiazole substituted with a methyl group at position 4 and a 2-(phosphonooxy)ethyl group at position 5. It is a member of 1,3-thiazoles and a monoalkyl phosphate. It is a conjugate base of a 4-methyl-5-(2-phosphonatooxyethyl)thiazole(2-) and a conjugate acid of a 4-methyl-5-(2-phosphonatooxyethyl)thiazole(3-).	CC1=CSC(=N1)CCOP(=O)([O-])[O-]
42433476	The molecule is a glycosyloxyflavone that is isorhamnetin substituted at position 3 by a beta-L-galactosyl residue. It has a role as a metabolite. It is a beta-L-galactoside, a glycosyloxyflavone, a monomethoxyflavone, a monosaccharide derivative, and a trihydroxyflavone. It derives from a beta-L-galactose and an isorhamnetin.	COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O)O
129320393	The molecule is a polyunsaturated fatty amine that is (2E,6E,8E,10E)-dodeca-2,6,8,10-tetraenal in which the pro-S hydrogen at position 5 has been replaced by a hydroxy group and an amine group is present at position 11. It is a secondary allylic alcohol, an alpha,beta-unsaturated amine, a polyunsaturated fatty amine, a hydroxy fatty amine, and a medium-chain fatty amine.	C/C=C/C=C/[/C@H](C/C=C/C=C/N)O
51351675	The molecule is an N-acetylated alpha-(2->8)-linked homosialopolysaccharide consisting of eight alpha-D-N-acetylneuraminyl residues joined by (2->8) linkages (i.e. [8)-alpha-Neu5Ac-(2->]n where n = 8). It is an [8)-alpha-Neu5Ac-(2->]n and an amino octasaccharide.	CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O[C@@]2(C[C@@H]([C@H]([C@@H](O2)[C@@H]([C@@H](CO)O[C@@]3(C[C@@H]([C@H]([C@@H](O3)[C@@H]([C@@H](CO)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O[C@@]6(C[C@@H]([C@H]([C@@H](O6)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)C(=O)O)O)(C(=O)O)O)O
10877230	The molecule is a hydroxybutanedioic acid featuring a hydroxy group at position 3 and unsaturation at position 2. It is a conjugate acid of a hydroxy-2,3-dihydrofuran-2,3-dionate.	C(/C=C/CCC(=O)O)CCC(=O)O
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.	C[N@@+]1(CCC2=CC(=C(C(=C2[C@H]1CC3=CC(=C(C(=C3)OC)OC)OC)OC)OC)OC)CCCOC(=O)CCC(=O)OCCC[N@+]4(CCC5=CC(=C(C(=C5[C@H]4CC6=CC(=C(C(=C6)OC)OC)OC)OC)OC)OC)C.[Cl-].[Cl-]
46173511	The molecule is a monomeric unit of an ionic polymer, derived from the deprotonation of the carboxy group of D-glucopyranuronic acid. It has a role as an Escherichia coli metabolite and a human metabolite. It is a carbohydrate acid anion, a monocarboxylic acid anion, and a conjugate base of a D-glucopyranuronic acid.	[C@@H]1([C@H]([C@@H]([C@@H]([C@H](O1)C(=O)[O-])O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)[O-])O)O)O)O
643956	The molecule is a tryptophan derivative that is tryptophan in which the hydrogen at position 6 of the indole ring has been replaced by a chlorine. It is a tryptophan derivative, a non-proteinogenic alpha-amino acid and an organochlorine compound.	C1=CC2=C(C(=C1)Cl)NC=C2CC(C(=O)O)N
46906075	The molecule is an L-arginine derivative zwitterion with a N(omega)-methyl substituent, featuring a deprotonated carboxylate and protonated amine functional group. It is a member of guanidines, a non-proteinogenic L-alpha-amino acid, and a conjugate acid of a N(omega)-methyl-L-argininate. It is a tautomer of a N(omega)-methyl-L-arginine anion.	CN=C(N)NCCC[C@@H](C(=O)[O-])[NH3+]
24742076	The molecule is hexaanion of 1D-myo-inositol 1,3,4,5-tetrakisphosphate arising from global deprotonation of the acidic phosphate OH groups. It is involved in various metabolic pathways and has a role in cell signaling. It is a conjugate base of a 1D-myo-inositol 1,3,4,5-tetrakisphosphate.	[C@H]1([C@H](C([C@H]([C@@H](C1OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])O)O
15257197	The molecule is a member of the class of quinolines that is quinoline which is substituted by a chloro group at position 5, a hydroxyethoxy group at position 7, and a carboxy group at position 2 of the hydroxyethoxy group. It is an organochlorine compound, a member of quinolines, and a carboxylic ester.	COOC1=C2C=CC(=CC2=NC=C1)Cl
129626663	The molecule is an epoxy(hydroxy)icosatrienoic acid that is (5Z,11Z,14Z)-icosatrienoic acid having the epoxide group across positions 8-9 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 an 8,9-epoxy-20-hydroxy-(5Z,11Z,14Z)-icosatrienoate.	C(CC/C=C\C/C=C\CC1C(O1)C/C=C\CCCC(=O)O)CCO
7945	The molecule is the fatty acid ethyl ester of isobutyric acid obtained by the formal condensation of the carboxy group of isobutyric acid with ethanol. It has a role as a metabolite and a flavoring agent. It derives from an isobutyric acid and an ethanol.	CC(C)CC(=O)OCC
15940186	The molecule is an organic heteropentacyclic compound that is naloxone in which the nitrogen has been protonated, forming a cation. It has a role as a mu-opioid receptor antagonist, a central nervous system depressant, and an antidote to opioid poisoning. It is a conjugate acid of naloxone and derives from a hydride of a morphinan.	CC[C@H]1[C@H]([C@H]2CC[C@@]3(C[C@@H](C4=CC=CC=C4O)O2)CCC5=CC=CC(=C53)[N+](C)=O)O[C@@H]1C
10358776	The molecule is a member of the class of 1,4-benzoquinones, featuring a 2,5-dihydroxy-1,4-benzoquinone core with an undecyl group at position 3 and an ethoxy group at position 6. It is found in Embelia ribes and Lysimachia punctata, and exhibits antimicrobial, antineoplastic, and hepatitis C protease inhibitory activities. It has roles as a hepatitis C protease inhibitor, antimicrobial agent, antineoplastic agent, and plant metabolite.	CCCCCCCCCCCC1=C(C(=O)C=C(C1=O)OCC)O
442813	The molecule is a glycosyloxyisoflavone that is biochanin A attached to a beta-D-glucopyranosyl residue at position 7 via glycosidic linkage. It has a role as a phytoestrogen and a plant metabolite. It is a hydroxyisoflavone, a member of 4'-methoxyisoflavones and a 7-hydroxyisoflavones 7-O-beta-D-glucoside. It derives from a biochanin A. It is a conjugate acid of a biochanin A 7-O-beta-D-glucoside(1-).	COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
167305	The molecule is a potassium double salt of clorazepic acid and potassium hydroxide. It has a role as an anxiolytic drug, a prodrug, and a GABA modulator. It contains clorazepic acid anions, potassium cations and hydroxide anions.	C1=CC=C(C(=C1)[N+](=O)[O-])C2=NC(C(=O)N=C(C3=CC=CC=C23)C4=CC=CC=C4)C(=O)[O-].O[K+]
5282729	The molecule is a dodecenoic acid with a double bond in the 2-position and has E configuration. It is a dodecenoic acid and an alpha,beta-unsaturated monocarboxylic acid.	CCCCCCCCCC/C=C/C(=O)O
131801230	The molecule is a polyanionic polymer obtained by deprotonation of the phosphate and diphosphate groups of 4-O-[poly(2-beta-D-glucosyl-1-D-ribitylphosphonato)-1-D-ribitylphosphonato-(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 a polyanionic polymer and an organophosphate oxoanion.	CC(=CCC/C(=C/CC/C(=C/CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\COP(=O)([O-])OP(=O)([O-])O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)OP(=O)([O-])OC[C@@H](COP(=O)([O-])OC[C@@H](COP(=O)([O-])OC[C@@H]([C@@H]([C@@H](CO)O)O)O)O)O)O)NC(=O)C)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C
49792018	The molecule is an amino trisaccharide consisting of a 3-deoxy-D-manno-oct-2-ulose residue and two glucosamine residues (one at the reducing end) in a linear sequence, with three phosphate groups attached. Isolated from the lipopolysaccharide obtained from Haemophilus influenzae.	C1[C@H]([C@H]([C@H](O[C@]1(C(=O)O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC[C@@H]3[C@H]([C@@H]([C@H]([C@H](O3)OP(=O)(O)O)N)O)O)N)O)OP(=O)(O)O)[C@@H](CO)O)O)OP(=O)(O)O
611	The molecule is a dicarboxylic acid that is glutamic acid having a linear side chain with two carboxylic acid groups. It has a role as a neurotransmitter, a human metabolite, a mouse metabolite and a food additive. It is a glutamate family amino acid, a non-polar amino acid and a dicarboxylic acid. It is a conjugate acid of a glutamate(1-).	C(CCC(=O)O)C(C(=O)O)N
25171076	The molecule is a sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated with hexadecanoic acid (palmitic acid) at the 2-position, and octadecanoic acid (stearic acid) at the 3'-position. It has a role as a bacterial metabolite and has amphiphilic properties. It derives from an alpha,alpha-trehalose.	CCCCCCCCCCCCCCCC(O)C(=O)O[C@H]1[C@@H]([C@H](O[C@@H]([C@@H]1OC(=O)CCCCCCCCCCCCCCC)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OS(=O)(=O)O)CO)O
138701	The molecule is a bicyclic compound and a monoterpene that is adamantane bearing three methyl groups at positions 1, 3, and 3. It is a terpenoid fundamental parent and a carbobicyclic compound.	C[C@@]12CC[C@H](C1)[C@@H](C2)C
23104037	The molecule is a 4-guanidinobutanoic acid zwitterion with a deprotonated carboxylic acid group and a protonated amino group. It features a butyric acid backbone and a guanidino substituent at the 4-position. It is a tautomer of 4-guanidinobutanoic acid.	C(CC(=O)[O-])CN=C(N)N
131801216	The molecule is a chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing cyclopropyl and methoxy functions attached at position 3.	CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCCCCC[C@@H]1C[C@@H]1[C@H](C)CCCCCCCCCCCCCCCC[C@@H]([C@@H](C)CCCCCCCCCCCCCCCC)OC)O)C(=O)O.C
70679240	The molecule is an amino nonasaccharide that is the linear hexasaccharide alpha-D-Man-(1->2)-alpha-D-Man-(1->2)-alpha-D-Man-(1->3)-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc in which the mannosyl residue nearest the reducing end has the branched trisaccharide alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-alpha-D-Man attached at position 6. It is a glucosamine oligosaccharide, an amino nonasaccharide and a (Hex)6,7(HexNAc)2.	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)O)CO)CO)O[C@H]3[C@H]([C@@H]([C@@H]([C@H](O3)CO)O)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)O)NC(=O)C)O)O
17209	The molecule is a 17beta-hydroxy steroid that is derived from cholestane and has unsaturation between the C-4 and C-5 atoms, as well as a carbonyl group at the C-3 position and an oxo substituent at the C-17 position. It is a 3-oxo-Delta(4) steroid and a 17beta-hydroxy steroid.	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)C=C[C@]34C
11158025	The molecule is a pentacyclic triterpene glycoside that consists of betulinic acid substituted at position 3 by a beta-D-glucopyranosyl residue via a glycosidic linkage. It has been isolated from the plant Diospyros leucomelas. It exhibits antiviral, anti-HIV, and cytotoxic activities. It has a role as a plant metabolite, antineoplastic agent, and antiviral agent. It is a triterpene saponin, a beta-D-glucoside, an acetate ester, and a monosaccharide derivative. It derives from a betulinic acid.	CC(=CCC[C@H]([C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)C(=O)OC(C)C)O[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O
5460801	The molecule is a zwitterionic form of L-glutamic acid in which the amino group is protonated and one of the carboxy groups is deprotonated. It is a polar amino acid zwitterion and an L-alpha-amino acid zwitterion. It is a conjugate acid of a L-glutamate(2-) and a conjugate base of a L-glutamic acid. It is an enantiomer of a D-glutamate(1-).	C([C@@H](C(=O)[O-])[NH3+])[C@H](C(=O)[O-])O
4479093	The molecule is a sulfur-containing carboxylic acid that is thiomalic acid in which the sulfur atom is linked to a gold atom. It is a gold coordination entity and a sulfur-containing carboxylic acid. It derives from a thiomalic acid. It is a conjugate acid of an aurothiomalate(2-).	C(C(CC(=O)[O-])S[Au])C(=O)[O-]
11961810	The molecule is the straight-chain keto form of L-tagatose. It has a role as a bacterial xenobiotic metabolite. It is an enantiomer of a keto-D-tagatose.	C([C@@H]([C@H]([C@H](C(=O)CO)O)O)O)O
6440666	The molecule is a tropolone that is stemphyloxin II 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 and an antifungal agent. It is an alpha-hydroxy ketone, a beta-hydroxy ketone, a diketone, a cyclic ketone, a primary alcohol, a tertiary alcohol, and a member of tropolones. It derives from a stemphyloxin II.	C[C@@H]([C@@H]1[C@@H]([C@@]([C@@H]2[C@H]1[C@@]([C@@H](CC(=CC(=O)O)O)(C)O)C)(C)C(=O)[C@H]2C)O)(C)O
73296	The molecule is a triterpenoid saponin that is gypsogenin attached to a beta-D-glucopyranosyl-(1->4)-alpha-L-rhamnopyranosyl] residue at position 3 via a glycosidic linkage. Isolated from Serjania salzmanniana, it exhibits antifungal and molluscicidal activities. It has a role as a molluscicide, an antifungal agent and a plant metabolite. It is a pentacyclic triterpenoid, a triterpenoid saponin, a disaccharide derivative and a monocarboxylic acid. It derives from a gypsogenin.	C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)CO)O[C@H]6[C@@H]([C@@H]([C@H](CO6)O[C@@H]7[C@H](O[C@@H]([C@H]7O)C)O)O)O
65366	The molecule is a taxane diterpenoid that is 2-deacetylbaccatin III which has been isolated from the bark of Taxus brevifolia and has shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is an acetate ester, a benzoate ester, a tetracyclic diterpenoid, and a taxane diterpenoid. It derives from a baccatin III.	CC1=C2[C@H]([C@H]([C@H]3[C@H](C[C@@H]([C@]([C@H]3[C@@H]([C@@]2(C[C@@H]1O)C(C)(C)O)O)(COC(=O)C)O)OC(=O)C)OC(=O)C)C)OC(=O)C4=CC=CC=C4)O
135531196	The molecule is a 3',5'-cyclic purine nucleotide that contains a guanine nucleobase and a cyclic phosphorothioate group. It has a role as a second messenger, a vasodilator agent, and a platelet aggregation inhibitor. It is a guanyl ribonucleotide, a 3',5'-cyclic purine nucleotide, and a nucleoside 3',5'-cyclic phosphorothioate. It is a conjugate acid of a cyclic GMP-phosphorothioate(1-).	C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C4=NC(=O)NC(=N4)N=C3)O)OP(=S)(O1)O
70679136	The molecule is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 19 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.	CCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O)O
21863	The molecule is a N-acylglycinate and a carboxamide that is N-glycine acylated by a 2-furoyl group. It is a member of furans and an acylglycinate. It is a conjugate acid of a 2-furoylglycinate(1-)	C1=COC(=C1)C(=O)NCC(=O)O
443015	The molecule is a furonaphthodioxole that is a synthetic derivative of podophyllotoxin with anti-tumour activity. It causes DNA single- and double-stranded breaks, DNA-protein cross-links and prevents repair by topoisomerase II binding. It has a role as an antineoplastic agent and an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor. It is a furonaphthodioxole, a gamma-lactone, a beta-D-glucoside, a monosaccharide derivative, a member of thiophenes, an aromatic ether, a member of phenols and a cyclic acetal. It derives from a podophyllotoxin.	C1[C@H]([C@H](C(=O)O1)C(=O)C2=CC3=C(C=C2)OCO3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
8063	The molecule is an aliphatic aldehyde known as pentanal or valeraldehyde, derived from pentane by replacing one of the terminal methyl groups with an aldehyde functional group. It has a role as a flavoring agent, a fragrance, and a metabolite. It is a saturated fatty aldehyde, a n-alkanal, and a medium-chain fatty aldehyde.	CCCCC=O
132282049	The molecule is a pyrrolizine alkaloid obtained from senecionine by formal addition of hydrogen peroxide across the ethylidene double bond. It has a role as a Jacobaea metabolite. It is a macrocyclic lactone, an organic heterotricyclic compound, a pyrrolizine alkaloid, a triol and a tertiary amino compound. It derives from a senecionine.	C[C@@H]1C[C@@](C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]1(C)O)([C@@H](C)O)[O-]
11815	The molecule is a cyclic beta-diketone and an aromatic ketone. It has a role as an anticoagulant. It derives from a hydride of an indane.	C1C(=O)C2=CC=CC=C2C1=O
5246202	The molecule is an anion of ethylenediaminetetraacetic acid (EDTA) that has both nitrogens protonated and the role of a chelator. It contains an EDTA(2-).	C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)O)CC(=O)[O-]
2337	The molecule is a benzoate ester that is ethyl benzoate substituted by an amino group at position 4. It is a benzoate ester, a substituted aniline and an ethyl ester. It derives from a benzoic acid and an aniline. It is a conjugate base of a 4-aminobenzoate(1+).	CCOC(=O)C1=CC=C(C=C1)N
86583473	The molecule is a flavanone glycoside that is 7-hydroxyflavanone attached to a 2-O-(6-deoxy-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.	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC4=C(C=C3)C(=O)CC(O4)C5=CC=CC=C5)O)CO)O)O)O)O
92943	The molecule is a member of the class of pyrrolidin-2-ones that is N-(1-ethylpyrrolidin-2-ylidene)-4,4-diphenylbutanamide substituted on the nitrogen by a piperidine ring. It is a carboxamide resulting from the formal condensation of the carboxy group of 4,4-diphenylbutanoic acid with the amino group of a piperidine ring. It is a selective M1 muscarinic receptor antagonist, used for the treatment of overactive bladder in adults. It has a role as a muscarinic antagonist and an antispasmodic drug. It is a member of piperidines, an enamide and a pyrrolidin-2-one.	CC(C(=O)N1CCCC1)[C@H](C(c2ccccc2)c3ccccc3)N4CCOCC4
5283557	The molecule is a sphing-4-enine which consists of a 17-carbon chain with a cis double bond at position 4. It has a role as a mouse metabolite and an aminodiol. It is a conjugate base of a C17 sphingosine(1+).	CCCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)N)O
5043349	The molecule is a dicarboxylic acid dianion obtained by the deprotonation of both carboxy groups of diphenylacetic acid. It has a role as a metabolite and a conjugate base of a diphenylacetate. The phenyl groups are located at the alpha and beta positions.	C(C(C(=O)O)Cc1ccccc1)C(=O)[O-]
3315	The molecule is an organosulfonate oxoanion obtained by deprotonation of the four sulfo groups of 6,6'-{(3,3'-dimethyl[1,1'-biphenyl]-4,4'-diyl)bis[diazene-2,1-diyl]}bis(4-amino-5-hydroxynaphthalene-1,3-disulfonic acid). It is a conjugate base of an Evans blue free acid.	C1=CC(=CC=C1N=NC2=CC(=C(C=C2)N=NC3=C(C=C4C=C(C=CC4=C3O)NC5=CC=CC=C5)S(=O)(=O)O)S(=O)(=O)O)NC6=CC=CC=C6
6351	The molecule is a cyclic hydrocarbon, cyclopropane, which consists of a three-membered ring of carbon atoms. It has a role as a fuel and an anesthetic. It is a member of cyclopropanes and a saturated hydrocarbon.	C1CC1
92136193	The molecule is a phenolate anion formed from the removal of the proton from the phenolic hydroxy group of a hexanoyl-substituted phloroglucinol, with two chloro groups and one methoxy group on the benzene ring. The major component at a pH of 7.3, it results from a conjugate base of a corresponding 3,5-dichloro-substituted hexanone derivative.	CCCCCC(=O)C1=C(C(=C(C(=C1O)Cl)OC)Cl)O[O-]
72193864	The molecule is a fluoroquinolone derivative consisting of a quinoline core with a p-toluidine moiety at the 6-position and a modified ethyl substituent at the 7-position. It is used for the treatment of moderate-to-severe acute bacterial skin and skin structure infections caused by various Gram-positive and Gram-negative bacteria. It has a role as an antibacterial agent and an antimicrobial agent. It is a quinoline, a N-arylpiperazine, a quinolinemonocarboxylic acid, a quinolone antibiotic and a fluoroquinolone antibiotic.	CCN1C=C(C(=O)C2=CC(=C(C=C21)N)F)C(=O)OCC3CCCCC3
8371	The molecule is a tetrachloride derivative of 1,4-benzoquinone, in which the hydrogens at positions 2, 3, 5, and 6 have been replaced by chlorines. It is an organochlorine compound and a member of 1,4-benzoquinones. It is a highly toxic and carcinogenic chemical with potential environmental and health risks.	ClC1=C(C(=O)C(=C(C1=O)Cl)Cl)Cl
449171	The molecule is a retinoic acid in which all four exocyclic double bonds have E- (trans-) geometry. It has a role as a keratolytic drug, an antineoplastic agent, an antioxidant, a signalling molecule, a retinoid X receptor agonist, an anti-inflammatory agent, an AP-1 antagonist, a retinoic acid receptor agonist and a human metabolite. It is a conjugate acid of an all-trans-retinoate.	CC1=C(C(CCC1)(C)C)/C=C/C(=C\C=C/C(=C/C(=O)O)/C)/C
11968038	The molecule is an organic chloride salt with a cyanine dye core. It has a role as a fluorochrome. It contains a diIC18(7)(1+) ion and a perchlorate anion. It derives from a C7-indocyanine.	CCCCCCCCCCCCCCCCCCN\1C2=CC=CC=C2O/C1=C\C=C\C3=[N+](C4=CC=CC=C4O3)CCCCCCCCCCCCCCCCCC.[O-]Cl(=O)(=O)=O
10403490	The molecule is an abietane diterpenoid that is 11-hydroxysugiol in which one of the hydrogens of the methyl group attached to a ring junction has been replaced by a hydroxy group. It has a role as an antioxidant and a plant metabolite. It is a carbotricyclic compound, a meroterpenoid, an abietane diterpenoid, a member of catechols, a primary alcohol and a cyclic terpene ketone. It derives from a ferruginol, an 11-hydroxysugiol and an 11,20-dihydroxyferruginol.	CC(C)C1=C(C(=C2C(=C1)CC[C@@H]3[C@@]2(CCCC3(C)C)C)O)O
71728441	The molecule is a 1,2-diacyl-sn-glycerol with lauroyl and oleoyl as the 1- and 2-acyl groups respectively. It derives from a lauric acid and an oleic acid.	CCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC/C=C\CCCCCCCC
52929485	The molecule is a 1,2-diacyl-sn-glycerol 3-phosphate in which the acyl substituents at positions 1 and 2 are specified as stearoyl and oleoyl respectively. It is a conjugate acid of a 1-stearoyl-2-oleoyl-sn-glycero-3-phosphate(2-).	CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC/C=C\CCCCCCCC
6537961	The molecule is a member of the class of cyclohexanols carrying 1,2,4-triazol-1-ylmethyl and 4-chlorobenzyl substituents at positions 1 and 3 respectively, along with geminal dimethyl substituents at position 6. It has a role as a fungicide. It is a member of chlorobenzenes, a member of triazoles, and a tertiary alcohol.	CC1(CCC(C1(CN2C=NC=N2)O)C=C3C=CC(=C3)Cl)C
53392495	The molecule is a binaphthopyran that has alkyl chains at various positions, featuring triple hydroxy groups and a monocyclic ether moiety. It is derived from the oxidative coupling of two naphthopyran molecules, which results in a complex structure with several chiral centers and a broad range of functional groups. It exhibits potential biological properties and is a member of the naphtho-alpha-pyrones and binaphthopyrans.	I cannot generate a specific SMILES representation without more information on the molecule's structure and its substituents.
4623248	The molecule is a cyclic thiourea that is 2-chlorobenzyl by a diethylcarbamothioyl group at position 1 and a 4-chlorobenzyl group at position 3. It has roles as an anti-inflammatory agent, a rodenticide and an anticoagulant. It is a cyclic thiourea, an organochlorine compound, and a benzamide derivative.	CC1(C)NC(=O)N(C1(C)C)C2=CC(=CC=C2)Cl
10919182	The molecule is a tetracyclic diterpenoid isolated from the whole plant of Euphorbia decipiens and exhibits inhibitory activity against prolyl endopeptidase (EC 3.4.21.26). It has a role as a metabolite and an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It is a butyrate ester, a tetracyclic diterpenoid, a benzoate ester, an acetate ester, a cyclic ether, a bridged compound and a lactol.	CC(=O)O[C@H]1C[C@H](C[C@]2([C@H]1[C@@]3([C@@H](C=C[C@H]4[C@H]3[C@@](C2=O)(O[C@@H]4NC(=O)C5=CN=CC=C5)C)O)O)OC(=O)C)O
70788961	The molecule is an amino trisaccharide consisting of alpha-L-fucopyranosyl, beta-D-galactopyranosyl and 2-amino-2-deoxy-D-glucopyranose residues joined in sequence by (1->3) and (1->4) glycosidic bonds. It is a primary amino compound and an amino trisaccharide.	C[C@H]1[C@@H]([C@H]([C@H](O[C@H]1O[C@@H]2[C@H]([C@H]([C@H](O2)CO)O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(=O)C)O)O)CO)O
6020	The molecule is a cytidine derivative in which the amino group of the cytosine base is replaced by two methyl groups. It is an organic heteropentacyclic compound, a purine nucleoside, and a member of cytidines. It derives from a cytidine.	CN(C)C1=NC=NC2=C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
118797943	The molecule is a ceramide obtained by formal condensation of the carboxy group of eicosanoic 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(d37:1). It derives from a 14-methylhexadecasphingosine and an eicosanoic acid.	CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCC(C)CC)O
25190944	The molecule is an L-isoleucine derivative resulting from the formal condensation of the carboxy group of (+)-7-isojasmonic acid with the amino group of L-isoleucine. It is a N-acyl-L-alpha-amino acid, a L-isoleucine derivative, a fatty amide and a cyclopentyl ester. It derives from a tuberonic acid. It is a conjugate acid of a N-[(+)-7-isojasmonyl]-L-isoleucinate.	CC[C@H](C)[C@@H](C(=O)O)NC(=O)C[C@@H]1CC=CCCC1=O
70697759	The molecule is a triterpenoid saponin that is betulinic acid substituted by a di-alpha-L-arabinopyranosyl-oxy group at position C-28. The arabinose units are linked together at positions 1 and 3 of the sugar structure. It has been isolated from the leaves of Pouteria ramiflora. It has a role as a plant metabolite. It is a triterpenoid saponin, a pentacyclic triterpenoid, a diol, a disaccharide derivative and an alpha-L-arabinoside. It derives from a betulinic acid.	C[C@@]12CC[C@@H]([C@H](C1CC[C@@]3([C@@]2(CC[C@@H]4[C@]3(CC[C@@]56[C@@]4(C[C@H](C[C@@%10]([C@@]5(CC[C@H]7[C@@]6(CC[C@](C7(C)C)(O[C@H]8[C@@H]([C@H]([C@H]([C@@H](O8)C(=O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)O[C@H]%10[C@@H]([C@H]([C@H](CO)O)O)O)C)C)C)O)C)C)CO)(C)C)C)C(=O)OCOC(=O)C6=CC=CC=C6")
964	The molecule is a 2-oxo monocarboxylic acid that is pyruvic acid in which one of the hydrogens attached to the terminal carbon is replaced by a hydroxy group. It is a conjugate acid of a 2-hydroxypyruvate. It has a role as a plant metabolite and an algal metabolite. It derives from a pyruvic acid.	C(C(=O)C(=O)O)O
6009	The molecule is a pyrazole derivative that is antipyrine in which the amino group is replaced by a dimethylamino group. It is a metabolite of aminopyrine and metamizole. It has a role as a non-narcotic analgesic, a non-steroidal anti-inflammatory drug, 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.	CN(C)C1=C(C(=O)N(N1C)C2=CC=CC=C2)C
6089	The molecule is a N,N-dimethyltryptamine, a tryptamine alkaloid, featuring two methyl groups attached to the nitrogen atom of the tryptamine core structure. It has a role as a hallucinogen and a serotonin receptor agonist. It derives from a tryptamine.	CN(C)CCC1=CNC2=CC=CC=C21
9475	The molecule is a linear, non-proteinogenic alpha-amino acid consisting of pentanoic acid bearing an amino group at C-2. It is a non-polar, hydrophobic molecule. It is a 2-aminopentanoic acid, a conjugate acid of a 2-aminopentanoate, and a tautomer of a 2-aminopentanoic acid zwitterion.	C(CCN)CCCC(=O)O
5280519	The molecule is an enantiomer of citric acid with an R-configuration at the chiral center. It is a tricarboxylic acid composed of propane-1,2,3-tricarboxylic acid bearing a hydroxy substituent at the second carbon position. It is a conjugate acid of citrate anions.	CC[C@H](C(=O)O)C(C(=O)O)O
440098	The molecule is a UDP-D-galactose in which the anomeric centre of the galactose moiety has alpha-configuration. It has a role as a mouse metabolite. It is a conjugate acid of an UDP-alpha-D-galactose(2-).	C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H](O3)[C@@H](CO)O)O)O)O)O
50986165	The molecule is a monocarboxylic acid anion obtained by deprotonation of the carboxy group of 5,10-dihydrophenazine-1-carboxylic acid; major species at pH 7.3. It is a conjugate base of a 5,10-dihydrophenazine-1-carboxylic acid and a member of phenazines.	C1=CC=C2C(=C1)NC3=CC=CC(=C3N2)C(=O)[O-]
59693782	The molecule is a methylquinoline derivative where the methylquinoline core (a bicyclic structure consisting of a benzene ring fused to a pyridine ring) is substituted with a carboxy group at position 4. It is a member of quinolones and a monocarboxylic acid.	CC1=NC2=CC=CC(=C2N=C1)C(=O)O
5280933	The molecule is an octadecatrienoic acid having three double bonds located at positions 6, 9, and 12 (the all-cis-isomer). It is a long-chain fatty acid, a plant metabolite, and an octadecatrienoic acid. It is a conjugate acid of a (6Z,9Z,12Z)-octadecatrienoate.	CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O
9128	The molecule is an angular ortho- and peri-fused polycyclic arene consisting of five benzene rings. It is an ortho- and peri-fused polycyclic arene and a member of the pentaphenes.	C1=CC=C2C3=C4C(=CC2=C1)C=CC5=C4C(=CC=C5)C=C3
135567474	The molecule is a glycophytoceramide having a 4-O-(4-chlorobenzyl)-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. It derives from an alpha-D-galactose.	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCC2=CC=C(C=C2)Cl)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O
9920426	The molecule is a chiral secondary alpha-hydroxy ketone that is acetone in which one of the methyl hydrogens has been replaced by a 1-hydroxyphenyl group (the S-enantiomer). It is a secondary alpha-hydroxy ketone, a member of benzenes and a methyl ketone.	CC(O)[C@H](C1=CC=CC=C1)C(=O)
7700	The molecule is a poly(ether) macromolecule that is polyethylene glycol in which one of the terminal hydroxy groups has been converted to the corresponding p-nonylphenyl ether. A nonionic, non-denaturing detergent, it is used for solubilising membrane proteins during isolation of membrane-protein complexes. n ~ 8. It has a role as a detergent. It is an aromatic ether, a poly(ethylene glycol) derivative and a hydroxypolyether. It derives from a 4-nonylphenol.	CCCCCCCCC1=CC=C(C=C1)OCCO
20348793	The molecule is a member of the 1-tetralone family, containing a 1,4-naphthoquinone ring substituted with a single isoprene unit at the 3-position and a keto group and a hydroxy group at the 1-position. It has a role as a chemotactic factor and a metabolite.	CC1=C(C(=O)C2=CC=CC=C2C1=O)C3=C(C(=C(CC3=O)O)C)C
10924480	The molecule is a cyclopropanecarboxylic acid in which the cyclopropane ring bears a gem-dibromo-2,2-dimethylvinyl group and is also substituted with a gem-dimethyl group. It is a member of cyclopropanes and a brominated cyclopropanecarboxylic acid. It derives from a cyclopropanecarboxylic acid.	CC1(C(C(=O)O1)C=C(Br)Br)C
72392	The molecule is a neamine that consists of 2-amino-2-deoxy-beta-D-glucopyranosyl-(1->3)-2-amino-2-deoxy-D-glucopyranose in which the 3-amino and 3'-amino groups are protonated. It is a conjugate base of a neamine(4+).	C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1NC(=O)[C@@H](CCN)O)O)O[C@@H]2[C@@H]([C@@H]([C@H](O2)CN)O)N)O)O)N
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.	COC1=CC2=C(C=CN=C2C=C1)[C@H]([C@H]3C[C@@H]4CC[NH]3C[C@H]4C=C)O
9818200	The molecule is a tetrapeptide composed of two L-alanine units joined to two L-proline units by peptide linkages. It has a role as a metabolite. It derives from a L-alanine and a L-proline.	CC(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N2CCC[C@H]2C(=O)O)N
68827	The molecule is an artemisinin derivative in which the lactone of (+)-artemisinin has been converted into the corresponding lactol ester. It is an artemisinin derivative and a sesquiterpene lactone.	CC1=C[C@H](O1)C[C@@H]2C(=O)O[C@@H]2C
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 and it includes a methylamine counterion. It is used as a herbicide for the post-emergence control of weeds in rice, grass, and turf. It has a role as a herbicide, an agrochemical, a synthetic auxin, and an environmental contaminant. It is a quinolinemonocarboxylic acid, an organochlorine compound, and a monocarboxylic acid. It is a conjugate acid of a quinclorac(1-).	C[NH2+]C.C1=CC(=C(C2=NC=C(C=C21)Cl)C(=O)[O-])Cl
51351782	The molecule is a non-proteinogenic L-alpha-amino acid that is L-glutamic acid in which one of the gamma-hydrogens is substituted by a carboxy group. It is a tricarboxylic acid and a non-proteinogenic L-alpha-amino acid. It is a tautomer of a gamma-carboxy-L-glutamic acid zwitterion.	C([C@@H](C(=O)[O-])[NH3+])C(C(=O)O)C(=O)O
86290028	The molecule is a steroid glucosiduronic acid that has a tetrahydroxy-heptose residue attached at position 17beta. It is a 3-oxo steroid, a steroid glucosiduronic acid, a beta-D-glucosiduronic acid, and an enone. It also features a cyclopentane-perhydrophenanthrene core structure.	C[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C[C@H](O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O
5282481	The molecule is the hydrochloride salt of terbinafine, a tertiary amine that is N-methyl-1-naphthalenemethylamine in which the amino hydrogen is replaced by a 3-(tertbutylethynyl)allyl group. It is an antifungal agent administered orally for the treatment of skin and nail infections. It has a role as an EC 1.14.13.132 (squalene monooxygenase) inhibitor, a P450 inhibitor and a sterol biosynthesis inhibitor. It is a tertiary amine, an acetylenic compound, a member of naphthalenes, an enyne, an allylamine antifungal drug, and a hydrochloride salt of terbinafine.	CC(C)(C)C#C/C=C/CN(C)CC1=CC=CC2=CC=CC=C21.Cl
1560402	The molecule is a member of the class of quinazolines that is 6-bromoquinazoline carrying an allylamino substituent at position 4. It is a member of quinazolines, an organobromine compound and a secondary amino compound.	C=C(C)N1=NC(=NC2=CC=CC=C21)Br
121871	The molecule is a dicarboxylic acid that consists of a linear 14 carbon chain with two tert-butyl sidechains at positions 3 and 14. It has two carboxylic acid functional groups at the terminal carbons 1 and 16. The molecule belongs to the class of branched-chain fatty acids and long-chain dicarboxylic acids. It derives from a butanoic acid and a stearic acid.	CC(C)(CCC(=O)O)CCCCCCCCC(C)(C)CCC(=O)O
53239696	The molecule is a N-acetyl-D-neuraminic acid derivative with a keto group replacing the hydroxyl group at the C-5 position. It is a keto sugar, an N-acylneuraminic acid and an alpha-hydroxy ketone.	CC(=O)N[C@@H]1[C@H](CC(O=C[C@@]1(C(=O)O)O)(C)O)O
5281987	The molecule is a C19-gibberellin that has a lactone ring and a carboxylic acid group. It is primarily found in plants and has a role as a plant metabolite. It is a conjugate acid of a gibberellin carboxylic acid anion and is derived from a gibberellin A5 chemical structure.	C[C@]12[C@H]3[C@@H]([C@@]45C[C@@H](CC[C@H]4[C@@]3(C[C@@H]([C@@H]1O)O)OC2=O)C(=C)C5)C(=O)O
6954	The molecule is a phenol featuring three nitro groups at positions 2, 4, and 6. It is also known as picric acid and is a strong acid due to delocalized negative charge on its conjugate base. It has roles as an antiseptic, an explosive, and a biological dye. It is a conjugate acid of a picrate(1-).	C1=C(C=C(C(=C1O)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
123132030	The molecule is an N-acylphosphatidylethanolamine(1-) in which the N-acyl group is specified as hexadecanoyl (palmitoyl) and the phosphatidyl acyl groups are both specified as hexadecanoyl; major species at pH 7.3. It is a conjugate base of a N-hexadecanoyl-1,2-dihexadecanoyl-sn-glycero-3-phosphoethanolamine.	CCCCCCCCCCCCCCCC(=O)NCCOP(=O)([O-])OC[C@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
83952	The molecule is 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 attached at positions 4 and 6, respectively. It derives from an erythronolide A and is a conjugate base of erythromycin D(1+). It has a role as a macrolide antibiotic, useful in the treatment of bacterial infections, and as an environmental contaminant and a xenobiotic.	CC[C@@H]1[C@]([C@H](C(=O)[C@@]([C@@H]([C@H]([C@@H]([C@H]([C@@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)N)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)(C)O)C
131953105	The molecule is a fatty acid derivative consisting of 3,7,11-trimethyldodeca-2,4,6,8-tetraenoic acid substituted at position 12 by a 2,6,6-trimethylcyclohex-1-en-1-yl group. It has a role as a human metabolite. It is a conjugate base of a retinoate, a retinoid and an alpha,beta-unsaturated monocarboxylic acid.	CC1=C(C(CCC1)(C)CO)/C=C/C(=C/C=C/C(=C/C(=O)[O-])/C)/C
145712528	The molecule is an organic heterotricyclic compound with a structure composed of two quinoline rings connected through a cyclobutene ring. It has a role as an antineoplastic agent and a topoisomerase IV inhibitor. It is an N-alkylpyridinium, a tertiary amino compound, a carbonyl compound, and an aromatic amine.	CC(C)(C=C)C1=C(C2=CC=CC=C2N1)CC3=[NH+]C(=C4CCCN4C3)O
38222	The molecule is a member of the class dodecylbenzenesulfonic acids that is benzenesulfonic acid in which the hydrogen at position 1 of the phenyl ring is substituted by a dodecyl group. It is commonly used as a surfactant due to its detergent properties.	CCCCCCCCCCC1=CC=C(C=C1)S(=O)(=O)O
70697895	The molecule is a member of the class of chromones that is chromone substituted by hydroxy groups at positions 5 and 7 and methyl groups at positions 6 and 8 respectively. 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.	CC1=C(C2=C(C(=C1O)C)C(=O)C=C(C2=O)O)O
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 organosulfonate oxoanion and a phosphatidylethanolamine. It contains a triethylammonium ion.	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCCNCCCCCCS(=O)(=O)C1=CC=C(C=C1)C(=O)N2CCCC3(C2=O)C=CC=C3)OC(=O)CCCCCCCCCCCCCCC.[NH4+]
86289258	The molecule is a 1-acylglycerone 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-linoleoylglycerone 3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-linoleoylglycerone 3-phosphate.	CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(=O)COP(=O)([O-])[O-]
131953107	The molecule is a hydroxy monocarboxylic acid 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 conjugate base of an all-trans-4-hydroxyretinoic acid.	C/C(=C\C=C\C(=C\C(=O)[O-])\C)/C=C/C1=C(C(CCC1(C)C)O)CO
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 a tiglic acid.	CCCC(=O)O[C@@H]1[C@@H]([C@@H]([C@H](C2=CC(=C(C(=C2C3=C(C4=C(C=C13)OCO4)OC)OC)OC)OC)OC(=O)/C(=C\C)/C)C)C
54691413	The molecule is an organic anion obtained by deprotonation of the hydroxy group of trans-ferulic acid. It is a conjugate base of a ferulic acid and a phenoxide anion. It plays roles as an antioxidant, a MALDI matrix material, a plant metabolite, an anti-inflammatory agent, an apoptosis inhibitor, and a cardioprotective agent.	COC1=C(C=CC(=C1)/C=C/C(=O)[O-])O
25245693	The molecule is an alpha-amino acid that consists of 2-amino-3-oxo-4-(phosphonatooxy)butanoic acid in its triply-deprotonated form. It is an organophosphate oxoanion and a non-proteinogenic alpha-amino acid. It is a conjugate base of a 2-amino-3-oxo-4-(phosphonooxy)butanoic acid. Major species at pH 7.3.	C(C(=O)[C@H](C(=O)[O-])N)OP(=O)([O-])[O-]
91859771	The molecule is a trisaccharide consisting of three D-glucopyranose units connected by alpha-(1->4)-linkages. It is found in various polysaccharides, such as glycogen, and serves as an important carbohydrate source for cellular energy utilization.	C([C@@H]1[C@H]([C@@H]([C@H](C(O1)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)OC3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)O)O)O)O
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.	C[C@H]([C@@H](C(=O)N[C@H](CC(C)C)C(=O)O)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NCCNC(=O)[C@@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N)O
122391286	The molecule is a ketoheptose phosphate consisting of alpha-D-sedoheptulopyranose having a phosphate group at the 7-position. It is a sedoheptulose derivative and a ketoheptose phosphate. It derives from a sedoheptulose. It is a conjugate acid of an alpha-D-sedoheptulopyranose 7-phosphate(2-).	C([C@@H]1[C@H]([C@H]([C@@H]([C@@](O1)(CO)O)O)O)O)OP(=O)([O-])[O-]
15938961	The molecule is an adenosine 5'-phosphate in which the thiamine cation is bonded at one of the triphosphate oxygens. It forms a zwitterion and has a role as an allosteric modulator. It is a conjugate acid of an adenosine thiamine triphosphate(4-).	CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-]
5283345	The molecule is an undecenal in which the C=C bond is located at the 2-3 position. It is an undecenal, a n-alk-2-enal and a volatile organic compound.	CCCCC/C=C/CCCC=O
8288	The molecule is an amide that is a bis-quaternary ammonium salt. It is composed of two 4-chlorobenzyl groups and a bis(diethylamine)ethylamine linker. The amide nitrogen forms a bridge with two carbonyl groups, based on symmetrical 2-chloroacetate units. It acts as a membrane-active antimicrobial agent and is used as a disinfectant in cleaning products. It has a role as a xenobiotic, an environmental contaminant, and an antiseptic drug.	ClCC1=CC=CC=C1[N+](CC)(CC)C(=O)OCC(=O)N(CC2=CC=CC=C2Cl)C(C)C
61975	The molecule is an amino dicarboxylic acid that is a derivative of glycine, in which one of the hydrogens attached to the nitrogen is substituted by a 2-carboxyethyl group. It has a role as a chelator. It is a non-proteinogenic alpha-amino acid and a glycine derivative. It is a conjugate acid of an N-(2-carboxyethyl)glycinate.	C(CN(CCO)CC(=O)O)NCC(=O)O
5365194	The molecule is a wax ester obtained by the formal condensation of octadecan-1-ol with oleic acid. It derives from an oleic acid and an octadecan-1-ol.	CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C\CCCCCCCC
6971138	The molecule is a piperidinium ion resulting from the protonation of the amino group of (R)-donepezil. It is a conjugate acid of a (R)-donepezil. It is an enantiomer of a (S)-donepezil(1+).	COC1=C(C=C2C(=C1)C[C@H](C2=O)CC3CC[NH+](CC3)CC4=CC=CC=C4)OC
9793926	The molecule is a derivative of paracetamol in which the hydrogen of the phenolic hydroxy group has been replaced by a methyl group containing the stable isotope carbon-13. It is a member of acetamides and an aromatic ether. It derives from a p-anisidine and a paracetamol, and can be used as a reference compound or in specialized research applications.	CC(=O)NC1=CC=CC=C1OC[13CH3]
4037	The molecule is a monocarboxylic acid anion resulting from the removal of the proton from the carboxy group of meclofenamic acid. The major species at pH 7.3. It is a conjugate base of a meclofenamic acid.	CC1=C(C(=C(C=C1)Cl)NC2=CC=CC=C2C(=O)O)Cl
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.	C1[C@H](OC2=C(C1=O)C=C(C=C2O)O)C3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)/C=C/C5=CC=C(C=C5)O)O)O)O
7022352	The molecule is a dipeptide composed of L-tryptophan and L-asparagine joined by a peptide linkage. It has a role as a metabolite and derives from a L-tryptophan and a L-asparagine. The molecule also has a 2-naphthylamine substructure.	C1=CC=C2C=C(C=CC2=C1)NC(=O)[C@@H](Cc3c[nH]c4c3cccc4)NC(=O)CN
23379797	The molecule is a pyrimidine ribonucleoside 5'-monophosphate in which the pyrimidine element is 5-methyluracil. Derived from breakdown of an RNA molecule, typically a tRNA modified at position 54 (U to T). It derives from a ribothymidine. It is a conjugate acid of a TMP(2-).	CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O)O
60822	The molecule is 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.	CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)[O-])O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4.CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)[O-])O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4.[Ca+2]
71768108	The molecule is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of O(4)-glycosyl-L-hydroxyproline, glycosylated by three beta-L-Araf moieties. It is a tautomer of a 4-O-(beta-L-Araf-(1->2)-beta-L-Araf-(1->2)-beta-L-Araf)-cis-L-Hyp zwitterion. It is a trisaccharide derivative, an O(4)-glycosyl-L-hydroxyproline, a L-proline derivative, and a non-proteinogenic L-alpha-amino acid.	C1[C@@H](CN[C@@H]1C(=O)[O-])O[C@@H]2[C@@H]([C@H]([C@@H](O2)CO)O)O[C@@H]3[C@@H]([C@H]([C@@H](O3)CO)O)O[C@@H]4[C@@H]([C@H]([C@@H](O4)CO)O)O
5362833	The molecule is an unsaturated alcohol that is cis-2-hexene in which a hydrogen atom at position 6 has been replaced by a hydroxy group. It has a role as a plant metabolite. It is an alkenyl alcohol, a primary alcohol and a straight-chain fatty alcohol.	CC/C=C/C\C=C/CO
7479	The molecule is a member of the class of benzaldehydes carrying a dimethylamino substituent at position 4. It is a tertiary amine and an aromatic amine, having a structural role in various compounds.	CN(C)C1=CC=C(C=C1)C=O
128812	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 octanoyl. It is a 1-phosphatidyl-1D-myo-inositol 4-phosphate and an octanoate ester. It is a conjugate acid of a 1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4-phosphate)(3-).	CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)OC(=O)CCCCCCC
221071	The molecule is a bicyclic sesquiterpene lactone that is 5H-benzocyclohepten-3-one bearing additional methyl substituents at positions 1 and 5, a methylene substituent at position 4, and an oxo substituent at position 5. It has a role as a hepatoprotective agent, an anti-inflammatory agent, and a plant metabolite. It is a sesquiterpene lactone, an enone, a cycloheptenone, and an olefinic compound.	CC1=C(C2=C[C@@]3([C@@H]([C@@H](C[C@@H](C3O2)C)C)C)C=C1O)C
53356751	The molecule is a mannosylinositol phosphorylceramide compound having a tetracosanoyl group amide-linked to a C18 phytosphingosine base, with no hydroxylation of the C24 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(t18:0/24:0). It is a conjugate acid of a Man-1-2-Ins-1-P-Cer(t18:0/24:0)(2-).	CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1OC2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O)[C@@H](C(CCCCCCCCCCCCCCCC)O)O
22419	The molecule is an organic acid that is a derivative of 3,3'-azobis(6-hydroxybenzoic acid) (olsalazine). It is characterized by a nitrogen double bonded to a nitrogen (azo group) substitution and a carboxyl group at the ortho position relative to the hydroxyl group on the benzene ring. It has potential applications in the treatment of inflammatory bowel disease and ulcerative colitis, as a non-steroidal anti-inflammatory drug and a prodrug. It derives from a salicylic acid.	C1=CC(=C(C=C1C(=O)O)N=NC2=CC(=C(C=C2)C(=O)O)O)O
6437827	The molecule is an eicosanoic acid that is eicosa-5,8,11,14-tetraenoic acid substituted by a hydroxy group at position 5. It has a role as a human metabolite, a mouse metabolite and an algal metabolite. It is an omega-6 fatty acid, a long-chain fatty acid and a hydroxy eicosanoic acid. It is a conjugate acid of a 5-HETE anion. It derives from an icosa-5,8,11,14-tetraene.	OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)O
82473	The molecule is an alpha-D-glucoside having a 4-nitrophenyl substituent at the anomeric position. It has a role as a chromogenic compound. It is an alpha-D-glucoside and a C-nitro compound. It derives from a 4-nitrophenol.	C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC2=CC=C(C=C2)[N+](=O)[O-])O)O)O
7010529	The molecule is a dipeptide composed of L-leucine and L-cysteine residues joined by a peptide linkage. It has a role as a metabolite. It derives from a L-leucine and a L-cysteine.	CC(C)C[C@@H](C(=O)N[C@@H](CCSC)C(=O)O)N
54691342	The molecule is a hydroxycoumarin that is 4,7-dihydroxycoumarin bearing 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-).	C1=C(C(=CC2=C1OC(=O)C(=C2O)N)O)C
122162	The molecule is an acetamide derivative of tryptamine, with an N-acetyl group and a phenethyl group attached to the side-chain amino function. It is a member of acetamides and a member of indoles. It derives from a tryptamine.	C1=CC=C(C=C1)C2=CNC3=CC=CC(=C23)NCC(=O)C
57339197	The molecule is an alkene that is tetracosene carrying a double bond at position 4. It is a long-chain fatty acid, an unsaturated fatty acid, and a straight-chain hydrocarbon.	C=C(CCCCCCCCCCCC/C=C\CCCCCCC)
71329	The molecule is a bisarylsulphonamide that is bis-benzothiazole in which the two amino hydrogens are substituted by N,N-dimethylaminopropoxybenzene. The two sulphur atoms are further substituted by methyl groups. It has a role as a taste enhancer, a sulfur donor molecule and a ligand for proteins. It is a bis-O-alkylbenzene and a bisarylsulfonamide.	CCN(CC)C(C1=CC=C(C=C1)NS(=O)(=O)C)C2=CC=C(C=C2)OCCNS(=O)(=O)C
6421933	The molecule is an organophosphorus ester obtained by condensation of 4-chlorophenol with 2-chloroethanol followed by reaction with trichlorfon. It is a specific inhibitor of microsomal O-acethyltransferase and has been reported to decrease acute toxicity of organophosphorus insecticides. It has a role as a xenobiotic, an environmental contaminant, and an inhibitor enzyme. It derives from a 2-chloroethanol and an organophosphorus acid.	CCOC(P(OCCC)OCCC1=CC=CC=C1)O
1117	The molecule is a sulfate anion, consisting of one sulfur atom bonded to four oxygen atoms in a tetrahedral geometry. It has a -2 charge and plays a crucial role in various chemical reactions and processes, such as acting as a conjugate base of sulfuric acid and forming various metal sulfates.	[O-]S(=O)(=O)[O-]
86583430	The molecule is a medium chain fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 3-methyldodecanoyl-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-methyldodecanoyl-CoA.	CCCCCCCCC(C)C(C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)O
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-).	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1COS(=O)(=O)O)CO)O)O
9543872	The molecule is a diacylglycerol 34:5 in which the acyl groups specified at positions 1 and 2 are (9Z)-tetradecenoyl and (5Z,8Z,11Z,14Z)-icosatetraenoyl respectively. It is a diacylglycerol 34:5 and a 1,2-diacyl-sn-glycerol. It derives from a myristoleic acid and an arachidonic acid.	CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](CO)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
6991995	The molecule is a peptide cation obtained by deprotonation of the carboxy terminus and protonation of the side-chain guanidino group and the amino terminus of Phe-Arg; major species at pH 7.3. It is a conjugate acid of a Phe-Arg.	C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CCC[NH+]=C(N)N)C(=O)[O-])[NH3+]
725	The molecule is a quaternary ammonium ion that is the conjugate base of 4-(trimethylammonio)butanoate. It has a role as a human metabolite and a mouse metabolite. It is a conjugate base of a 4-(trimethylammonio)butanoate.	C[N+](C)(C)CCCC(=O)[O-]
9543195	The molecule is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of cyclohex-1-ene-1-carboxylic acid. It is a conjugate acid of a cyclohex-1-ene-1-carbonyl-CoA(4-).	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CC=CC=C4C(=O)O)O
71581033	The molecule is a dTDP-sugar containing alpha-D-glucopyranose as the sugar portion. It plays a role in metabolite pathways in Escherichia coli and mice. It is a conjugate acid of dTDP-alpha-D-glucose(2-).	C[C@H]1C[C@](C[C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)(C)O)O
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.	C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)O)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)O)O)O)O)CO)O)O)O)O
16850	The molecule is a primary amino compound that is fluorescein carrying an amino substituent at C-5. Building block/intermediate for the synthesis of the fluorescent dye flourescein; also used to produce N-(fluorescein-5-yl)maleamic acid. It derives from a fluorescein.	C1=CC=C2C(=C1)C(=O)OC23C4=C(C(=C(C=C4)O)O)OC5=C3C=CC(=C5O)O
90659845	The molecule is an ultra-long-chain primary fatty alcohol that is dotriacontan-1-ol substituted by a methyl group at position 30. It derives from a dotriacontan-1-ol.	CCC(C)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCO
77743	The molecule is a primary amino compound that is butylamine in which one of the methyl hydrogens at position 4 has been replaced by a methylthio group. It has a role as a plant metabolite. It is a primary amino compound and an aliphatic sulfide. It derives from a butylamine.	CCC(N)SC
91828273	The molecule is a dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of 2-oxohept-4-ene-1,7-dioic acid; major species at pH 7.3. It is a conjugate base of a 2-oxohept-4-ene-1,7-dioic acid. It is a tautomer of a 2-hydroxyhepta-2,4-dienedioate.	C(/C=C/CC(=O)[O-])C(=O)C(=O)[O-]
10327583	The molecule is a beta-D-glucosyl-N-acylsphingosine in which the acyl group is specified as octadecanoyl. It has a role as a mouse metabolite. It derives from an octadecanoic acid.	CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O
45266870	The molecule is a monocarboxylate ion consisting of valeric acid having a 2,3-dimethoxy-4-methylphenyl group attached to C-5. It derives from valeric acid. It is a conjugate base of a 5-(2,3-dimethoxy-4-methylphenyl)pentanoic acid.	CC1=C(C(=C(C=C1)CCCCC(=O)[O-])OC)OC
91666447	The molecule is an acyl monophosphate in which the acyl group is specified as (9E)-octadec-9-enoic acid carrying a phosphonooxy substituent at position 12. It is a hydroxy fatty acid derivative and a carboxyalkyl phosphate. Derives from a (9E)-12-(phosphonooxy)octadec-9-enoic acid. It is a conjugate acid of a (9E)-12-(phosphonatooxy)octadec-9-enoate.	CCCCCCCC(C=C)CCCCC(C(=O)O)OP(=O)(O)O
12586	The molecule is a volatile organic compound that is a cyclic ether with the oxygen atom at position 1 and a carbon atom at the other positions. It has a role as a non-polar solvent and a structural motif in organic synthons. It is a saturated organic heteromonocyclic parent and a cyclic ether.	C1OCCOC1
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.	C[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@@H](C(=O)C4(C)C)O)C)C)[C@](C)(C(=O)/C=C/C(C)(C)O)O)O
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.	CC(=CC[C@H](CC1=C(C=C(C2=C1O[C@@H](CC2=O)C3=C(C=CC=C3O)O)O)OC)C(=C)C)C
6205	The molecule is a sulfur-containing amino acid, featuring a six-membered carbon chain with a carbonyl and an amino group. It is a derivative of butyric acid with a thioether linkage at position 2 and a methylthio group at position 4. It can be found in various metabolites and has potential applications in both biochemistry and pharmaceutical research.	CCSCC(C(=O)O)N
25271756	The molecule is a secondary ammonium ion that consists of an isoquinoline nucleus with a protonated amine at the nitrogen. It has hydroxy substituents at C-4 and C-3' positions and a 3,4-dihydroxyphenethyl fragment at the C-1 position. It is a conjugate acid of an isoquinoline alkaloid.	C[NH+]1CCC2=CC(=C(C=C2[C@@H]1CC3=CC=CC=C3)O)O
5353609	The molecule is an alkyl caffeate ester formed by the formal condensation of caffeic acid with methanol. It is a member of esters, a phenol, and a methyl ester. It derives from a caffeic acid.	COC(=O)/C=C/C1=CC(=C(C=C1)O)O
3826	The molecule is a 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid that has S configuration. While (S)-ketorolac is a COX1 and COX2 inhibitor, both enantiomers exhibit analgesic effects. Racemic ketorolac, known simply as ketorolac, is used (mainly as the tromethamine salt) as a potent analgesic for the short-term management of post-operative pain, and in eye drops to relieve the ocular itching associated with seasonal allergic conjunctivitis. It has a role as an analgesic, a cyclooxygenase 2 inhibitor, a cyclooxygenase 1 inhibitor and a non-steroidal anti-inflammatory drug. It is an enantiomer of a (R)-ketorolac.	C1CN2C(=CC=C2C(=O)C3=CC=CC=C3)[C@@H]1C(=O)O.C1CN2C(=CC=C2C(=O)C3=CC=CC=C3)[C@H]1C(=O)O
12522	The molecule is a monocarboxylic acid amide formed from the condensation of butanoic acid, specifically γ-aminobutyric acid, with ammonia. The presence of secondary carbonyl and amide groups gives it essential roles in biochemical processes. It is an amide and a monocarboxylic acid. It derives from a butyric acid.	C(CC(=O)N)C(=O)O
2786976	The molecule is a monoanionic derivative of 6,8-difluoro-4-methylumbelliferyl phosphate with a phosphate group at the 3-position. It has a role in fluorescence measurements. It is a conjugate acid of a 6,8-difluoro-4-methylumbelliferyl phosphate(2-).	CC1=CC(=O)OC2=C(C(=C(C=C12)F)OP(=O)(O)[O-])F
99309	The molecule is a pyrimidone that is cytosine bearing an N(4)-acetyl substituent. It has a role as a metabolite, a prodrug and an antimicrobial agent. It is an aminopyrimidine, a pyrimidone, and an N-acetylcytosine. It derives from a cytosine.	CC(=O)N1C=CC(=NC1=O)N
53477603	The molecule is an amino trisaccharide consisting of three D-galactose residues, linked alpha(1->4) and alpha(1->6). It is a glucosamine oligosaccharide and an amino trisaccharide. An intermediate glycan structure of glycosylated proteins.	C[C@@H]1[C@H]([C@H]([C@H](C(O1)O)N)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@H]3[C@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O
5464343	The molecule is a dipeptide and a dicarboxylic acid monoester, containing ethyl ester and carboxamide groups. It has a role as a prodrug, an angiotensin-converting enzyme (ACE) inhibitor, and an active metabolite. It is also classified as an organic heterobicyclic compound, a secondary amino compound, and a tertiary carboxamide.	CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)CN1C(=O)N[C@H](C1=O)C(=O)O
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 trisaccharide derivative.	C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OCCCCCC(=O)OC)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)NC=O
71581024	The molecule is an organophosphate oxoanion arising from deprotonation of both free diphosphate OH groups of beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol. It is a conjugate base of a beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol.	C[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O[C@@H]3[C@H]([C@H](O[C@H]([C@@H]3O)CO)OP(=O)(O)OP(=O)(O)OC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)NC(=O)C)NC(=O)C)CO)O)O)O)O)O
6992567	The molecule is a dipeptide formed from L-valine and L-glutamic acid residues. It has a role as a metabolite. It derives from a L-valine and a L-glutamic acid.	CC(C)[C@@H](C(=O)O)NC(=O)[C@H](C(=O)O)N
16204067	The molecule is an aromatic ether that is diphenyl ether in which both phenyl groups are substituted at position 3 by a hydroxy group and at position 5 by a methyl group. It has a role as a metabolite. It is an aromatic ether and a member of phenols.	CC1=CC(=CC(=C1)OC2=C(C=C(C(=C2)O)O)C)O
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.	CC(=CCC1=C(C2C(=C(C=C1O)CC=C(C)C)OC3=C(C2=O)C(=C(C(=C3)O)O)CC/C=C(/CC/C=C(/C)C)C)O)C
5460360	The molecule is an enol compound that is a 1-hydroxycyclohexene-1-carboxylate ion substituted by a keto group at position 6 and a hydroxy group at position 3. It is an enol monocarboxylate, a hydroxy monocarboxylic acid, a cyclohexenone, and an organic anion. It is a conjugate base of a 3-dehydroshikimic acid and a member of cyclohexenones.	C1[C@H]([C@H](C=C(O1)C(=O)[O-])O)O
66883654	The molecule is a benzoylpyrazole that is 1-carbethoxypyrazol-4-one in which the carbethoxy group is substituted by a 3-(2-methoxyethoxy)-2-methyl-4-(methylsulfonyl)benzoyl group at position 5. It is an aromatic ether, a benzoylpyrazole, a sulfone, a member of toluenes, and an aromatic ketone.	CCN1C(=C(C=N1)C(=O)C2=C(C(=C(C=C2)S(=O)(=O)C)OCCOC)C)O
101611880	The molecule is a triacylglycerol 48:0 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 Caenorhabditis elegans metabolite and a human blood serum metabolite. It is a triacyl-sn-glycerol and a triacylglycerol 48:0. It derives from a dodecanoic acid, a hexadecanoic acid, and an octadecanoic acid.	CCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCC
439276	The molecule is an sn-glycerol 3-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.	C([C@H](COP(=O)(O)O)O)O
89101936	The molecule is a dihydroxydocosapentaenoic acid that consists of (4E,6Z,8Z,10Z,14Z,17Z,19Z)-docosapentaenoic acid bearing hydroxy groups at positions 5 and 12 (5S,12S-stereoisomer). It has roles as a human xenobiotic metabolite, a specialized pro-resolving mediator, an EC 3.1.1.1 (carboxylesterase) inhibitor and apoptotic factor. It is a dihydroxydocosapentaenoic acid and a secondary allylic alcohol. It is a conjugate acid of a 5S,12S-dihydroxy-(4E,6Z,8Z,10Z,14Z,17Z,19Z)-docosapentaenoate.	CC/C=C\C[C@@H](/C=C\C=C\C=C\[C@@H](C/C=C\C/C=C\CCC(=O)O)O)O.O
17913	The molecule is a carbon oxoanion which is a monoanion obtained by the deprotonation of one of the hydroxy groups of squaric acid. It is a conjugate base of a squaric acid. It is a conjugate acid of a squarate.	C1(=C(C(=O)C=C1O)O)O
443198	The molecule is an organophosphate arising from the conjugation of the secondary alcohol group of 2-C-methyl-D-erythritol with one equivalent of phosphoric acid. It is a conjugate acid of a 2-C-methyl-D-erythritol 4-(dihydrogen phosphate)(1-).	CC(C(COP(=O)(O)O)O)O
57431238	The molecule is a cyanine dye containing a benzothiazolium ion and a quinoline backbone, with additional tertiary amino groups. It has a role as a fluorochrome. It is a tertiary amine, a benzothiazolium ion, a quinolinium ion, and a cyanine dye.	CCCN(CCCN(C)C)C1=CC=CC2=C1C(=CC(=C2)/C=C\3/N(C4=CC=CC=C4S3)C)C5=CC=CC=C5
14019219	The molecule is a phytofluene having (E)-double bonds at the 6-, 12-, 14-, 18-, 22- and 26-positions, and (Z)-double bonds at the 10- and 16-positions. It is an acyclic carotene and a plant metabolite.	C=C(\C=C\C=C(/C)\C=C(/C)C=C1C(=C(C(=C(C1(C)C)C)C)/C=C/C=C(\C)/C=C\C=C(/C)/C)/C)C
86289995	The molecule is a long-chain omega-6 fatty acid that is pentacosanoic acid having three double bonds located at positions 15, 18, and 21 (the 15Z,18Z,21Z-isomer). It is an omega-6 fatty acid and a pentacosatrienoic acid. It is a conjugate acid of a (15Z,18Z,21Z)-pentacosatrienoate.	CCCCC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)O
297	The molecule is a single carbon atom in its elemental form. It has a role as a hard gray-black, crystalline solid substance, and can exhibit different structures such as diamond, graphite, graphene, nano-tubes, and fullerenes. It is a non-metallic, tetravalent element, and forms the backbone of organic chemistry.	C
11256664	The molecule is a benzanilide compound containing a benzoxazole ring at the 3-position and a hydroxy group at the 4-position, as well as a methoxybenzene substituent at the 2-position of the benzoxazole ring. It has a role as a nonsteroidal anti-inflammatory drug, a cyclooxygenase 2 inhibitor, and a metabolism intermediate. It is a benzanilide and a benzoxazole. It is an anilide derivative of a salicylamide.	COC1=CC2=C(C=C1)N(C(=C(C2)C(=O)O)C3=CC=CC=C3)CC(=O)NC(C(=O)O)N
91828203	The molecule is a sulfonamide consisting of a benzenesulfonamide group with a 3-(2-methyl-1,3,2-dioxaphosphorinan-2-yl)propanoyl group at the nitrogen atom. It has a role as a serotonin-norepinephrine reuptake inhibitor and an anxiolytic drug. It is a sulfonamide and an organophosphorodiamide.	CC(C)S(=O)(=O)NC1C(N2CCC1CC2)C3=CC=CN=C3
71312006	The molecule is a member of the class of 2,6-diaminopurines that is 2,6-diamiopurine which is substituted by an isopropyl group at position 9 and in which the amino groups at positions 2 and 6 are substituted by a 1-hydroxybutan-2-yl and 3-(pyridin-2-yl)phenyl groups, respectively (the R enantiomer). A cyclin dependent kinase inhibitor, widely used as its hydrochloride hydrate. It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It is a member of 2,6-diaminopurines, a phenylpyridine, a secondary amino compound and a primary alcohol.	CC1(COC(N1CC#C[C@H](C2=CC=CC=C2)N3CC=CC3=NC3=NC=CC(=N3)C3=CC=CC(=C3)N)O)C.Cl
49831756	The molecule is a diarylheptanoid that is (6E)-6-hepten-3-ol substituted by a 3,4-dihydroxyphenyl group at position 1 and a 4-hydroxyphenyl group at position 7 (the 3R-stereoisomer). It has been isolated from the rhizomes of Curcuma kwangsiensis. It has a role as a plant metabolite. It is a diarylheptanoid, a secondary alcohol and a member of catechols.	C1=CC(=CC=C1CCCC[C@H](CCC2=CC(=C(C=C2)O)O)O)O
363863	The molecule is a member of the class of pterocarpans that is (6aS,11aS)-6a-hydroxypterocarpan in which the hydrogens at positions 3, 6a, and 9 have been replaced by methylenedioxy groups. It has a role as a phytoalexin and a plant metabolite. It is a member of pterocarpans and an organic heterotetracyclic compound. It derives from a (+)-maackiain.	O=C1CCC2=C\C=C\3C(=C2)COC4=C\[O]3C(O1)C=C4
12976	The molecule is a member of the class of ureas that is urea in which one of the amino hydrogens is replaced by a methoxycarbonyl group. It has a role as a metabolite. It derives from a urea.	COC(=O)N(C(=O)N)C
6115	The molecule is an aniline, an organic compound consisting of a phenyl group attached to an amino group. It is a common precursor to multiple chemicals used in the manufacturing of dyes, pharmaceuticals, and other industrial processes. It is a primary arylamine and a member of benzenes.	C1=CC=C(C=C1)N
131801203	The molecule is a fatty acyl-CoA(4) arising from deprotonation of phosphate and diphosphate functions of (15Z)-12-oxophyto-10,15-dienoyl-CoA; major species at pH 7.3. It is a conjugate base of a (15Z)-12-oxophyto-10,15-dienoyl-CoA.	CC/C=C\C[C@H]1[C@H](C=CC1=O)CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)([O-])[O-])O
28523	The molecule is a glycoalkaloid-based steroid saponin with multiple sugar moieties and a steroidal aglycone. It is an oxaspiro compound, an azaspiro compound, and displays steroid alkaloid properties. It is derived from a spirosolane and belongs to the Solanum family.	C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@H]4O[C@@H]([C@@H]([C@H]([C@H]4[C@@]3(CCC2C1(C)C)C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)C(=O)N")
18625119	The molecule is a monounsaturated fatty acid anion resulting from the deprotonation of the carboxy group of (E)-oct-2-enoic acid. Major species at pH 7.3. It is a conjugate base of an (E)-oct-2-enoic acid and is a medium-chain fatty acid anion.	CCCCCCC/C=C/C(=O)[O-]
86289674	The molecule is a 1-phosphatidyl-1D-myo-inositol 3-phosphate(3-) arising from deprotonation of all three free phosphate OH groups of 1,2-dioctanoyl-sn-glycero-3-phospho-(1'-D-myo-inositol-3'-phosphate); major species at pH 7.3. It is a conjugate base of a 1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3'-phosphate).	CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCI1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)OC(=O)CCCCCCC
91972280	The molecule is an organophosphate oxoanion which is a derivative of N-acetyl-beta-D-mannosamine glycan connected to a polyprenyl chain. It is formed by the deprotonation of the diphosphate groups and carboxylic acid group. This molecule is a conjugate base of an alpha-D-mannosamine-6-phosphate-ditrans,octacis-undecaprenol.	CC(C)CCC/C(=C/CC/C(=C/CC/C(=C\CCC(C)CCOP(=O)([O-])O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)[O-])O)NC(=O)C)NC(=O)C)O)O)/C)/C)/C
11966221	The molecule is a 3-hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxy-3-phenylpropionic acid. It is a conjugate acid of a 3-hydroxy-3-phenylpropionyl-CoA(4-).	C[C@H](C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)c4ccccc4)O
440121	The molecule is a L-lysine derivative in which the hydrogens attached to N(6) are substituted by three methyl groups. It is a quaternary ammonium compound and a non-proteinogenic L-alpha-amino acid. It is a conjugate base of a N(6)-trimethyl-L-lysinium(1+).	C[N+](C)(C)CCCC[C@@H](C(=O)O)N
70788983	The molecule is a six-membered homodetic cyclic peptide composed from L-phenylglycyl, D-tryptophyl, L-lysyl, O-benzyl-L-tyrosyl, L-phenylalanyl and modified L-hydroxyproline residues joined in sequence. A somatostatin analogue with pharmacologic properties mimicking those of the natural hormone somatostatin; used (as its diaspartate salt) for treatment of Cushing's disease. It has a role as an antineoplastic agent. It is a homodetic cyclic peptide and a peptide hormone. It is a conjugate acid of pasireotide.	C1[C@H](CN2[C@@H]1C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C2=O)CC3=CC=CC=C3)CC4=CC=C(C=C4)OCC5=CC=CC=C5)CCCCN)CC6=CNC7=CC=CC=C76)C8=CC=CC=C8)[NH3+]
86289268	The molecule is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate functions of (2E,9E)-octadecadienoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,9E)-octadecadienoyl-CoA.	CCCCCC/C=C\CCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O
91846148	The molecule is a tetrasaccharide consisting of two beta-D-galactopyranose residues, a D-galactopyranose residue, and a D-glucopyranose residue joined in sequence by (1->6), (1->4), and (1->4) glycosidic bonds. This molecule derives from a disaccharide and a trisaccharide with glycosidic linkages.	C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@H]3[C@H]([C@H](O[C@@H]([C@@H]3O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)CO)O)CO)CO)O)O)O")
5281396	The molecule is a phenylethanoid with a 95% ee, which is isolated from Osmanthus fragrans. It has a role as an antioxidant, an anti-inflammatory agent and an apoptotic agent. It is a secondary metabolite, a monocyclic diterpenoid, a phenylpropanoid and a member of cinnamic acids.	CC1=CC(OC1=O)O/C=C/2\C3CC4=CC=CC=C4C3OC2=O
98192	The molecule is a phenylacetamide containing a benzodioxole moiety, which can be synthesized from phenylalanine. It has potential applications as a bioactive compound for further study in pharmacology. The molecule is an aromatic ketone and a secondary amide.	CC(=O)NC(C1=CC=CC=C1)C(=O)OC2=CC3=CC=CC=C3C=C2
46878578	The molecule is a nucleoside triphosphate(3-) obtained by deprotonation of the triphosphate OH groups of XTP, majorly present at pH 7.3. It has a role as a cofactor and substrate in biological systems. It is a conjugate base of XTP.	C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OP(=O)(O)[O-])O)O)NC(=O)NC2=O
71581112	The molecule is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (9Z,12Z,15Z,18Z)-eicosatetraenoyl-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 (9Z,12Z,15Z,18Z)-eicosatetraenoyl-CoA.	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O
5280625	The molecule is conjugate base of 2-aminomuconic 6-semialdehyde arsing from deprotonation of the carboxylic acid function. It has a role as a human metabolite. It is a conjugate base of a 2-aminomuconic 6-semialdehyde.	C(=C\C(=O)O)\C=C(/C(=O))\N
146014737	The molecule is a protonated form of ibogamine, an indole alkaloid found in various plant species. It is a tetracyclic compound, an organic heteropentacyclic compound, a tertiary ammonium ion, and a monoterpenoid indole alkaloid. The major species at pH 7.3. It is a conjugate acid of ibogamine.	C[C@@H]1[C@@H]2C[NH+]3CCC4=C([C@@H]3[C@H]2C(=CO1)C(=O)OC)NC5=CC=CC=C45
65105	The molecule is an L-leucine ester that consists of L-leucine substituted by a methoxy group at the carboxy position. It is a branched-chain amino acid ester, an alpha-amino acid ester, and a methyl ester. It is an enantiomer of a D-leucine methyl ester.	COC(=O)[C@H](CC(C)C)N
71807	The molecule is a penicillin in which the substituent at position 6 of the penam ring is 2-(2,4-dichlorophenoxy)acetamido group. It has a role as an antibacterial drug and showed activity against gram-positive and certain gram-negative organisms. It is a penicillin allergen and a penicillin. It is a conjugate acid of a cloxacillin(1-).	CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC(=C(C=C3)Cl)Cl)OC)C(=O)O)C
5610	The molecule is a primary amino compound that is 2-phenylethanamine substituted by a hydroxy group at the 4-position. It has a role as a human urinary metabolite. It is a member of phenols, primary amino compounds, and a phenethylamine derivative. It derives from the parent compound phenethylamine.	C1=CC(=CC=C1CCN)O
165491	The molecule is a nicotinic acid dinucleotide. It is a conjugate base of a deamido-NAD(+). It is a conjugate acid of a deamido-NAD(2-).	C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)N
5283850	The molecule is a cholanic acid anion, that is the conjugate base of 1beta-hydroxydeoxycholic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.	C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H]([C@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
71581159	The molecule is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (15Z,18Z,21Z,24Z,27Z)-3-oxotriacontapentaenoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-), an unsaturated fatty acyl-CoA and an ultra-long-chain 3-oxoacyl-CoA(4-). It is a conjugate base of a (15Z,18Z,21Z,24Z,27Z)-3-oxotriacontapentaenoyl-CoA.	CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O
193349	The molecule is a heterocyclic compound containing two fused six-membered rings comprising alternating carbon and nitrogen atoms. It has keto and amine functional groups, as well as carbonyl groups bonded to the nitrogen atoms. The molecule is involved in various biological processes and has potential applications in drug discovery.	C1=C(C(=O)N=C1)/C=C(/NC(=O)C2=C(C=CC=N2)O)C
71464639	The molecule is a tripeptide composed of L-leucine, L-valine, and L-aspartic acid joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-leucine, a L-valine and a L-aspartic acid.	CC(C)C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O)N
443356	The molecule is an indole alkaloid that is tabersonine substituted by a methoxy group at position 11 and an oxo group at position 17. 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.	CC[C@]12C[C@H](C(=O)OC)[C@@]([C@H]3[C@@]4([C@H]1N(CC4)CC=C2)C5=C(N3)C=C(C=C5)OC)(C)O
13190	The molecule is an alkene that is decane containing one double bond at position 1. It has a role as a plant metabolite and a mammalian metabolite.	CCCCCCCCCCC=C
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.	C[C@H](CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)[C@H]4CC[C@@H]5[C@@]4([C@H](C[C@H]6[C@H]5CC[C@H]7[C@@]6(CC[C@H](=O)C7)C)O)C
45479628	The molecule is an organosulfate oxoanion arising from deprotonation of the sulfo group of Renilla luciferin. It has a role as a luciferin. It is a conjugate base of a Renilla luciferin and a Renilla luciferyl sulfate(1-). It derives from a Renilla luciferin.	C1=CC=C(C=C1)CC2=C(N3C=C(N=C(C3=N2)CC4=CC=CC=C4)C5=CC=C(C=C5)O)OS(=O)(=O)[O-]
86289774	The molecule is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 9-hydroxynonanoic 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 9-hydroxynonanoic acid. It is a conjugate acid of an oscr#10(1-).	C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCC(=O)O)O)O
131801234	The molecule is a 1-acyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) in which the acyl group is specified as oleoyl (cis-9-octadecenoyl) and the phosphate group has undergone deprotonation; major species at pH 7.3. It is a conjugate base of a 1-oleoyl-sn-glycero-3-phospho-(1'-sn-glycerol).	CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(OC[C@@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)COP([O-])(=O)O)O)CO
132282140	The molecule is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#17-CoA; major species at pH 7.3. It is a conjugate base of an oscr#17-CoA.	C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCC/C=C/CCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)([O-])[O-])O)O)O
86289229	The molecule is a 2,3-diacyl-sn-glycerol with hexanoyl (caproic) acid as 2-acyl group and pentanoyl (valeric) acid as 3-acyl group. It is a 2,3-diacyl-sn-glycerol and a monoester of glycerol. It is derived from hexanoic acid and pentanoic acid.	CCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCC
14982	The molecule is a tricarboxylic acid trianion that is the conjugate base of glycyrrhizinic acid. It is a conjugate base of a glycyrrhizinic acid.	C[C@]12C[C@@H](C3=CC[C@@H]4[C@]53(C(CC[C@@]4([C@@H]1C(CO)=O)O)O)C(C(=O)O[C@H]6[C@H]([C@H](O[C@@H]([C@H]6O)O[C@H]7[C@H]([C@H]([C@H](O[C@H]7O)CO)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)C(=O)O)O)(C)C)C=O)C)C(=O)O[C@H]2C(C=C)=O)
25112180	The molecule is a bisindole alkaloid that is vinblastine in which the methoxy group at position 4' of the vindoline part of the molecule has been replaced by a hydroxy group. Isolated from Catharanthus roseus, it exhibits antineoplastic properties. It has a role as a plant metabolite and an antineoplastic agent. It is a bisindole alkaloid, a monoterpenoid indole alkaloid, an organic heterohexacyclic compound, an aromatic ether, a member of phenols, a lactam, an enamine, and a secondary amino compound. It derives from a vindolicine.	CC[C@]12CC(=C3[C@@]4([C@H]1N(CC4)C(=O)[C@H]5[C@@H]2O5)C6=CC(=C(C=C6N3)OC)O)C(=O)OC
68352	The molecule is a cyclic unsaturated keto-ester characterized by an alpha-beta unsaturated carbonyl group and a five-membered ring containing an oxygen atom. It is a member of the furanone class, with the carbonyl group being directly conjugated to the double bond in the ring.	CCC1CC(=O)O1
231285	The molecule is an N-acylurea in which one of the hydrogens of urea is replaced by a 3,4-dimethylpentanoyl group. It is a member of ureas and an organonitrogen compound.	CCCC(C)C(=O)NC(N)=O
70678867	The molecule is a branched amino trisaccharide that consists of N-acetyl-alpha-D-galactosamine having a beta-D-galactosyl residue attached at the 3-position and an alpha-N-acetylneuraminosyl residue attached at the 6-position. It has a role as an epitope. It is an amino trisaccharide and a galactosamine oligosaccharide.	CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OC[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)O)NC(=O)C)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O
4543	The molecule is an organic tricyclic compound that is 10,11-dihydro-5H-dibenzo[a,d][7]annulene substituted by a 3-(methylamino)propylidene group at position 5. It has a role as a congener of imipramine, an antidepressant, a norepinephrine reuptake inhibitor, and possible neuroprotective agent. It is a secondary amine and an organic tricyclic compound. It derives from a hydride of a dibenzo[a,d][7]annulene.	CNCC=C1C2=CC=CC=C2CCC3=CC=CC=C31
145343771	The molecule is a secondary carboxamide resulting from the formal condensation of the carboxy group of 1H-indole-3-carboxylic acid with the primary amino group of (2S)-2-[(2S,4R)-4-hydroxy-3,3-dioxo-1-pyrrolidin-2-ylpropan-2-yl]acetamide. It exhibits antifungal activity against Candida albicans and Cryptococcus neoformans. It is an indolecarboxamide, a secondary carboxamide, a primary amine, an N-acylpyrrolidine and a member of monofluorobenzenes.	C1CNC(=O)[C@@H]1C[C@@H](C=O)NC(=O)[C@H](CC2CCCCC2)N[C@@H](C3=CNC4=CC=CC=C43)C(=O)O
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.	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4[C@@]3([C@@H](CC4)C=O)C
56927840	The molecule is a nucleoside that is one of the homologues in the mixture that is tunicamycin, characterised by a heptadec-2-enoyl fatty acyl substituent on the amino group of the tunicamine moiety. It has a role as an antimicrobial agent.	CCCCCCCCCCCCCC/C=C/C(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)C[C@H]([C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)O)O)O)O
164739	The molecule is a 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.	CN[C@@H](C1=CC(=C(C=C1)O)O)O
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.	C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)OC(=O)[C@H](CC(N)=O)N)O)N
4183249	The molecule is an organophosphate oxoanion that is the dianion of acetyl phosphate arising from deprotonation of both OH groups of the phosphate. It has a role as an Escherichia coli metabolite and a human metabolite. It is a conjugate base of an acetyl dihydrogen phosphate. It is a conjugate acid of an acetyl phosphate(3-).	CC(=O)OP(=O)([O-])[O-]
3350112	The molecule is a propanamide, specifically, N-[2-(cyclohex-1-en-1-yl)-1-aryl-2-oxoethyl]arylamine. It has a role as a selective cyclooxygenase-2 inhibitor, providing anti-inflammatory and analgesic effects. It is an aromatic amine, an enamide, a cyclohexene, and an organochlorine compound.	CN1CCC(=C2C3=CC(=CC=C3CC4=C2C=C(C=C4)Cl)C)CC1CC(=O)C5=CC=NC=C5
70678595	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 tetracosanoyl group amide-linked to a C18 phytosphingosine base, with hydroxylation at C-2 and C-3 of the C24 very-long-chain fatty acid. It derives from an Ins-1-P-Cer(t18:0/2,3-OH-24:0).	CCCCCCCCCCCCCCCCCCCCCC(C(C(=O)N[C@@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O)[C@@H](C(CCCCCCCCCCCCCC)O)O)O)O
119058181	The molecule is an (omega-1)-hydroxy fatty acid that is derived from 5,8,11,14-eicosatetraenoic acid bearing a hydroxy substituent at position 20. It is an (omega-1)-hydroxy fatty acid with polyunsaturated long-chain fatty acids. It is a conjugate acid of a (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate.	C(CCCC(O)CCCCC)C/C=C\C/C=C\C/C=C\CCCC(=O)O
75606	The molecule is a derivative of glycine with an attached formyl group at the nitrogen atom. It is an amino acid, and also referred to as N-formylglycine. It has a role as a bacterial metabolite. It is a formamide, a monocarboxylic acid and an amino acid.	C(=O)NCC(=O)O
86289232	The molecule is a 4-hydroxylysine with an L-lysine derivative carrying a hydroxy group at position 4 and a positive charge on the amino groups. It is the major species at pH 7.3. It is a conjugate acid of a 4-hydroxy-L-lysine.	C(C[NH3+])C(C[C@@H](C(=O)[O-])[NH3+])[C@H](O)
3748644	The molecule is a dicarboxylic acid anion obtained by the deprotonation of one carboxy group of malonic acid. It has a role as a human metabolite. It is a conjugate base of a malonate(1-).	C(C(=O)[O-])C(=O)O
135398593	The molecule is a purine 2'-deoxyribonucleoside having guanine as the nucleobase. It has a role as a Saccharomyces cerevisiae metabolite, a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a purines 2'-deoxy-D-ribonucleoside and a purine 2'-deoxyribonucleoside. It derives from a guanosine.	C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=CNC3=O)CO)O
71627198	The molecule is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-arachidoyl-2-oleoyl-sn-glycero-3-phosphate. It is a conjugate base of a 1-arachidoyl-2-oleoyl-sn-glycero-3-phosphate.	CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)([O-])[O-]
132282453	The molecule is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#25, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#25.	C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCC(=O)[O-])O)O
46906086	The molecule is an amino trisaccharide in which an N-acetyl-D-galactosamine and an L-fucose link beta(1->3) and alpha(1->2) respectively to beta-D-galactose. It has a role as an epitope. It is an amino trisaccharide and a galactosamine oligosaccharide.	C[C@H]1[C@@H]([C@H]([C@@H]([C@H](CO[C@@H]1O)O[C@H]2[C@@H]([C@H]([C@H]([C@@H](O2)O)O)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(=O)C)O)O)CO)O
71581223	The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (19Z,22Z,25Z,28Z)-tetratriacontatetraenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a (19Z,22Z,25Z,28Z)-tetratriacontatetraenoic acid. It is a conjugate acid of a (19Z,22Z,25Z,28Z)-tetratriacontatetraenoyl-CoA(4-).	CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
165007	The molecule is a ketohexose monophosphate consisting of D-psicose having a phosphate group located at the 6-position. It derives from a D-psicose. It is a conjugate acid of a D-psicose 6-phosphate(2-).	C([C@H]([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)O)OP(=O)(O)O
54586126	The molecule is a triterpenoid saponin that is 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.	C/C=C(/C)\\C(=O)O[C@H]1CC(C[C@@H]2[C@]1([C@@H](C[C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)C)C)C)O)CO)(C)C")
49852289	The molecule is a phosphorylated N-acetyl amino sugar, which has an acetyl group linked to the amino nitrogen, and a phosphoryl group attached to the hydroxyl group at position 1. It is a substrate for enzymes involved in glycan synthesis and degradation pathways.	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1OP(=O)(O)OC[C@@H](C(=O)O)N)CO)O)O
132472323	The molecule is a docosanoid that is (7S,8,17S)-trihydroxy-(15E,19Z)-docosa-9,11,13,15,19-pentaenoic acid with the carboxylic group protonated. It is a docosanoid and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a (7S,8,17S)-trihydroxy-(15E,19Z)-docosa-9,11,13,15,19-pentaenoic acid anion.	CC/C=C\C[C@@H](/C=C/C=CC=CC=CC([C@H](CCCCCC(=O)O)O)O)O
123953	The molecule is an oxidized form of nicotinamide adenine dinucleotide widely found in living cells. It participates in redox reactions by transferring electrons between different reactions. It functions as a cofactor and is involved in cellular metabolism. It is a NAD(P)(+) and a NAD. It is a conjugate acid of a NAD(1-).	C1=CC(=C[N+](=C1C(=O)O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O)O
139600843	The molecule is a branched amino octasaccharide consisting of a linear sequence of N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-DD-glucosaminyl, beta-D-galactosyl, N-acetyl-beta-DD-glucosaminyl, beta-D-galactosyl, and N-acetyl-beta-DD-glucosamine residues linked respectively (2->3), (1->4), (1->3), (1->4), (1->3), and (1->4), with an alpha-L-fucosyl residue (1->3)-linked to the mid-chain N-acetyl-beta-DD-glucosaminyl residue. It has a role as an epitope. It is an amino octasaccharide and a glucosamine oligosaccharide.	C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O[C@@]6(C[C@@H]([C@H]([C@@H](O6)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)[O-])O)O)NC(=O)C)O)CO)O[C@H]7[C@H]([C@@H]([C@@H]([C@@H](O7)C)O)O)O)NC(=O)C)O)O)O
91850668	The molecule is an amino trisaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose, alpha-D-glucopyranose, and beta-D-glucopyranose residues joined in sequence by (1->4) and (1->3) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from an alpha-D-GlcpNAc and an alpha-D-Glcp-(1->4)-D-Glcp.	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)CO)CO)O)O
51040899	The molecule is a tetrahydroxy-3,4-dihydroflavonol that is (2R)-3,4-dihydroflavonol substituted by hydroxy groups at positions 5, 7, 3', and 4', a geranyl group at position 6, and a methyl group at the 8-position. It has been isolated from Artocarpus champeden. It has a role as a plant metabolite and an antioxidant. It derives from a (2R)-3,4-dihydro-2H-1-benzopyran-4-one and a geraniol.	CC(=CCC1=C(C(=CC=C1[C@@H]2CC(=O)C3=C(O2)C=C(C(=C3O)O)O)O)C)C
44260124	The molecule is a sphingomyelin d18:1 in which the ceramide N-acyl group is specified as eicosanoyl. It has a role as a mouse metabolite. It is a sphingomyelin 40:1 and a sphingomyelin d18:1. It derives from an eicosanoic acid.	CCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCCCCC)O
50909879	The molecule is a tetrasaccharide derivative comprising alpha-D-Galp-(1->3)-alpha-D-Glcp-(1->3)-alpha-L-Rhap-(1->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.	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]([C@H](CO)O)[C@@H](COP(=O)(O)O)O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O
10393333	The molecule is a papulacandin that is papulacandin A in which the (2E,4E)-deca-2,4-dienoyl chain at the O-(6') position is replaced by a (2E,4E,6E)-8-hydroxydeca-2,4,6-trienoyl chain. It is a carbohydrate-containing antibiotic from the deuteromycetous fungus Papularia sphaerosperma which shows potent antifungal activity against Candida albicans. It has a role as an antifungal agent and a metabolite. It is a papulacandin, a disaccharide derivative and an organic heterotricyclic compound. It derives from an alpha-lactose.	CC[C@H](C)CC/C=C/C=C(\C)/[C@H](C[C@H](C(=O)O[C@H]1[C@H](CO)O[C@@H](O1)COC(=O)/C=C/C=C/C=C/C(CC)O)O
592814	The molecule is a dihydroxy-1,3,5-triazine featuring a cyclopropane ring linked to an N-methyl group. It is characterized by the presence of an amide functional group bearing a dihydroxy-1,3,5-triazine core. It is related to the ammelide class of compounds.	C1CCC(CC1)NC2=NC(=O)NC(=O)N2
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.	C[C@]12C[C@H]([C@H]3[C@H]([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)CC[C@]5([C@@]3(CC[C@@H](C5)O)C)O)O
121596240	The molecule is a steroidal acyl-CoA(4-) oxoanion obtained by deprotonation of the phosphate and diphosphate OH groups of 7alpha,12alpha-3-oxochol-4-en-24-oic acid. It derives from a 7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oic acid. It is a conjugate acid of a 7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oyl-CoA(4-).	C[C@H](CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)[C@H]4CC[C@@H]5[C@@]4([C@H](C[C@H]6[C@H]5[C@@H](CC7=CC(=O)CC[C@]67C)O)O)C
10944473	The molecule is a furocumarin derivative that is substituted at positions 3, 3a, and 6 by hexyl, methyl, and butyl groups, respectively (the 3R, 3aR, 6S, 6aS-stereoisomer). It has a role as an organic compound, characterized by its furofuran and gamma-lactone structures, and participates in various biological processes.	CCCCCC[C@@H]1[C@@H]2[C@H](C(=O)O2)[C@@H](C=O)O1
6439889	The molecule is a fatty acid methyl ester resulting from the formal condensation of the carboxy group of (6Z,9Z,12Z)-octadecatrienoic acid with methanol. It has a role as a plant metabolite and an insect attractant. It derives from a (6Z,9Z,12Z)-octadecatrienoic acid.	CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC
72193767	The molecule is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,8Z,11Z,14Z)-icosatetraenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,8Z,11Z,14Z)-icosatetraenoyl-CoA.	CCCC/C=C\C/C=C\C/C=C\CCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O
70680267	The molecule is a cortistatin that is a synthetic analogue of cortistatin A, containing a piperidine ring. It is a member of cortistatins, a secondary alcohol, and a tertiary alcohol. It derives from a cortistatin A.	C[C@]12CC=C3C=C4[C@H]([C@H](C[C@]45CC[C@@]3([C@@H]1CC[C@H]2C[C@H](CCCC[C@H](CN(C)C)CC[C@@H](C)N(C)C)O5)O)N(C)C)O)O
10205431	The molecule is a polyphenolic compound that is made up of two similar chalcone-like substructures, which are connected through a central carbon atom. Each substructure contains a 2,4,6-trihydroxyacetophenone group with a geranyl side chain at position 6. This molecule exhibits antioxidant and anti-inflammatory properties. It has a role as a plant metabolite, an antioxidant, and an anti-inflammatory agent. It is a member of chalcones, a chromenol, and a polyphenol.	CC(=C1C(=C(C(=C(C1OC(CC2=CC(=C(C=C2O)O)C(=O)C)O)O)C(=O)C3=CC(=C(C(=C3)O)OC(=O)CC(C)C)O)OC4C(O4)(C)C)C
124202377	The molecule is a zwitterionic glutathione conjugate obtained by deprotonation of both carboxy groups and protonation of the glutamylic amino group of 2-(glutathion-S-yl)-1,4-hydroquinone. It is a major species at pH 7.3. It is an aryl sulfide, a member of hydroquinones, and a glutathione derivative. It is a conjugate base of a 2-(glutathion-S-yl) hydroquinone(1-).	C1=CC(=C(C=C1SC[C@@H](C(=O)NCC(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+])O)O
134692071	The molecule is a sialotriaosylceramide that is N-acetyl-beta-D-galactosaminyl-(1->4)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-N-acylsphingosine in which the acyl group on the sphingosine nitrogen is hexadecanoyl. A constituent of natural ganglioside GM2 and has a role in antigen function.	CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(=O)C)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)NC(=O)CCCCCCCCCCCCCCC)O
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]cyclopropyl}icosyl]hexacosanoic acid.	CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCC2CC2CCCCCCCCCCCCCCCCCCCC)O)C(=O)[O-]
77797	The molecule is a perfluoroalkanesulfonyl ethylamine that is ethylamine in which the hydrogens of the ethyl group have been replaced by a perfluoroalkanesulfonyl group. It is an organofluorine compound, a sulfonamide, and a xenobiotic. It has a role as an environmental contaminant and a surfactant.	CCNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
49852370	The molecule is an amino trisaccharide consisting of an N-acetyl-D-glucosamine flanked by two D-galactose residues in a linear sequence. It derives from a beta-D-GlcpNAc-(1->3)-D-Galp.	CC(=O)N[C@@H]1[C@H]([C@H]([C@H](OC1O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O
6604385	The molecule is a member of the class of imidazoles that carries a 2-[(2,6-dichlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl group at position 1. It is a conjugate acid of (R)-isoconazole, an enantiomer of (S)-isoconazole, a dichlorobenzene, an ether, and a member of imidazoles.	C1=CC(=C(C(=C1)Cl)CO[C@@H](CN2C=CN=C2)C3=CC(=C(C=C3)Cl)Cl)Cl
11058078	The molecule is an amino disaccharide consisting of beta-D-galactopyranose and 2-acetamido-2-deoxy-D-galactopyranose residues joined in sequence by a (1->4) glycosidic bond. It is a member of acetamides, an amino disaccharide and a glycosylgalactose derivative.	CC(=O)N[C@H]1[C@@H]([C@H]([C@H](O[C@@H]1O)CO)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O
20849025	The molecule is a monocarboxylic acid anion that is the conjugate base of N-isovalerylglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a human urinary metabolite and a conjugate base of an N-isovalerylglycine.	CC(C)(C)C(=O)NCC(=O)[O-]
10455148	The molecule is an organic disulfide and a Capsella metabolite. It is a glutathione derivative having a role as a mouse metabolite and Escherichia coli metabolite. It is a conjugate acid of a glutathione disulfide(1-).	C(CC(=O)N[C@@H](CSSC[C@@H](C(=O)NCC(=O)O)N)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
124693	The molecule is a member of the class of 1,4-benzoquinones that is 1,4-benzoquinone in which two of the ring hydrogens are replaced by aziridin-1-yl and hydroxyethylamino groups. It has a role as an antineoplastic agent and an alkylating agent. It is a member of aziridines and a member of 1,4-benzoquinones.	C1(NC1)C2=C(C=C(C(=O)C2=O)NCCO)N3CC3
6603933	The molecule is a D-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 D-alpha-amino acid and a D-selenocysteine derivative. It is a conjugate base of a Se-methyl-D-selenocysteinium. It is a conjugate acid of a Se-methyl-D-selenocysteinate. It is an enantiomer of a Se-methyl-L-selenocysteine. It is a tautomer of a Se-methyl-D-selenocysteine zwitterion.	C[Se]C[C@H](C(=O)O)N
5362457	The molecule is a morphinane alkaloid with a long fatty acid ester on the O-3 position. It exhibits a more lipophilic character compared to other opioid derivatives. The molecule consists of an O-3 ester in which the phenol hydrogen on the morphine structure is substituted by a long-chain fatty acid. The fatty acid contributes to the increased lipid solubility and potentially a greater cell penetration or bioavailability.	CCCCCCCCCCCC(=O)O[C@H]1C=C[C@H]2[C@H]3CC4=C5[C@]2([C@H]1OC(O5)=C(C=C4)OCOC6=CC=CC=C6)CCN3C
135398735	The molecule is a N-alkylpiperazine, a N-iminopiperazine and a member of rifamycins. It has a role as an antitubercular agent and a leprostatic drug.	CC1=C[C@H]2C(=C(C1=O)C(=O)N)O[C@H]([C@H](O)[C@@H](O[C@H]2C)C3=N[N](\C=C(C(=O)NC3C)O)/C)C4=CC=CC=C4
70678659	The molecule is an inositol phosphomannosylinositol phosphophytoceramide(2-) having an inositol 1-phosphinato group linked to the mannose residue (at the 6-position) and a hexacosanoyl group amide-linked to a C18 sphinganine base, with no hydroxylation at C-4 of the long-chain base and hydroxylation at C2 of the C26 very-long-chain fatty acid. Major species at pH 7.3. It is a conjugate base of an Ins-1-P-6-Man-1-2-Ins-1-P-Cer(d18:0/2-OH-26:0).	CCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)([O-])O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)COP(=O)([O-])OC3[C@@H]([C@H](C([C@H]([C@H]3O)O)O)O)O)O)O)O)O)O)O)O)O)[C@@H](C(CCCCCCCCCCCCCC)O)O)O
176155	The molecule is a diarylthiazole sulfonamide and selective non-steroidal androgen receptor modulator (SARM) that has potential for the treatment of androgen receptor-related diseases, such as muscle wasting and osteoporosis. It has a role as a selective nonsteroidal androgen receptor modulator. It is an aryl fluoride, a diarylthiazole, a monofluorobenzene, a sulfone, and a sulfonamide.	C1=CC(=NC(=C1F)C2=CN=CN=C2)N3C=NC(=C3C4=CC=C(C=C4)S(=O)C)C5=CC=NC=C5
129626675	The molecule is a nucleotide-alditol having cytosine as the nucleobase and ribitol as the alditol portion. It is a conjugate acid of a CDP-ribitol(2-).	C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@H](C(=O)O3)O)O)O)O)O
49852452	The molecule is an organosulfate oxoanion that is the conjugate base of 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-D-galactosamine(2-).	CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COS(=O)(=O)[O-])O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COS(=O)(=O)[O-])O)O)NC(=O)C)O
92136151	The molecule is an acyl-CoA(4-) that is the tetraanion of 2-(naphthalene-1,2-epoxide)acetyl-CoA arising from deprotonation of the phosphate and diphosphate functions; major species at pH 7.3. It is a conjugate base of a 2-(naphthalene-1,2-epoxide)acetyl-CoA.	CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=C5C=CC=CC4O5)O
91861847	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.	C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](OC2O)CO)O)O[C@@H]3[C@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O
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.	C1CN1C2=CC(=O)C(=C(C2=O)N3CC3)
439886	The molecule is a 6-hydroxynicotine derivative with the chiral centre having an R-configuration. It is a conjugate base of a (R)-6-hydroxynicotinium(1+). It is an enantiomer of a (S)-6-hydroxynicotine. It is a pyridine alkaloid and a pyrrolidine alkaloid that derives from a (R)-nicotine.	CN1CCC[C@H]1C2=NC=C(C=C2)O
6917864	The molecule is an artemisinin derivative with a carboxylic acid functionality at the end, resulting from the conversion of the lactone of (+)-artemisinin to the lactol 2-aminoethyl ether and subsequent elongation and oxidation. It is an artemisinin derivative and a carboxylic acid compound.	C[C@@H]1CC[C@H]2[C@H]([C@H](O[C@H]3[C@@]24[C@H]1CC[C@](O3)(OO4)C)OCC(=O)O)C
24798742	The molecule is a member of the purines, consisting of a pyrazolopyrimidine bearing additional chlorophenyl and imidazotriazinyl moieties at positions 8 and 2 respectively. It is an imidazotriazines, a pyrazolopyrimidines and an organochlorine compound. It has a role as a selective PDE5 inhibitor and a vasodilator agent.	C1CC2=C(C=CN=C2C(=N1)C3=CN=C4C(=C3)C=C(C=N4)Cl)N
56601654	The molecule is a triterpenoid saponin that is saikosaponin A having an ester group at position 28-. It has been isolated from the roots of Bupleurum falcatum and exhibits anti-inflammatory activity. It has a role as an anti-inflammatory agent and a plant metabolite. It is a triterpenoid saponin, a monosaccharide derivative, an acetate ester, a beta-D-glucoside, a pentacyclic triterpenoid, a sequiterpenoid and a diol. It derives from a hydride of a saikogenin A.	CC(=O)O[C@H]1CC(C[C@@H]2[C@@]13[C@@H](C[C@@]4([C@@]2(CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)C)C)CO3)(C)C)C)O
5284466	The molecule is a metal chloride salt containing tin (in the +2 oxidation state) and chloride ions in a 1:2 ratio. It has a role as a reagent and a reducing agent. It is a tin dichloride and an inorganic chloride.	[Cl-].[Cl-].[Sn+2]
6426909	The molecule is an organic heteropentacyclic compound with a monoterpenoid indole alkaloid structure, characterized by a five-membered ring with a bridging tertiary amine. It has a methyl ester functionality at one end and an indole moiety at the other end. The molecule is synthesized through a complex biosynthetic pathway and possesses a variety of biological activities. It is a conjugate base of a coronaridine(1+).	CC[C@H]1C[C@@H]2C[C@@]3([C@H]1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC
22035237	The molecule is a butenolide that is furan-2(3H)-one substituted by a 3,4-dihydroxybenzylidene group at position 3 and a 3,4-dihydroxyphenyl group at position 5 (the 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.	C1=CC(=C(C=C1/C=C/2\C=C(OC2=O)C3=CC(=C(C=C3)O)O)O)O
25201390	The molecule is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) in which the phosphatidyl acyl groups at postions 1 and 2 are specified as hexadecanoyl (palmitoyl). It is a conjugate base of a 1,2-dipalmitoyl-sn-glycero-3-phosphate.	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCCCCCCCCCCCCCCC
8501	The molecule is an acyl chloride consisting of benzoyl chloride having a chloro substituent in the ortho-position. It is an acyl chloride and a member of monochlorobenzenes. It derives from a 2-chlorobenzoic acid.	C1=CC(=CC=C1C(=O)Cl)Cl
126843490	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-).	C[C@H](CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5[C@@H](C[C@H]7[C@@]6(CCC(=O)O7)C)O)C
91859343	The molecule is a branched amino trisaccharide consisting of an alpha-N-acetylneuraminic acid residue (2->3)-linked to a beta-D-galactopyranosyl residue, which is also linked at position 4 to a beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranose unit. It is a member of neuraminic acids and an amino trisaccharide.	CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@H](CO)O)O)(C(=O)O)O[C@@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)CO)NC(=O)C)O
5283159	The molecule is an unsaturated long-chain fatty acid that is derived from (5Z,8Z,11Z,14Z)-icosatetraenoic acid and has an oxo substituent at position 5. It has a role as a human metabolite. It is an oxo fatty acid, a long-chain fatty acid, and a polyunsaturated fatty acid. It derives from a (5Z,8Z,11Z,14Z)-icosatetraenoic acid. It is a conjugate acid of a 5-oxo-ETE(1-).	CCCCC(=O)C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O
14213975	The molecule is a member of the pyranochromanone class that is carboxycyclohex-3-en-1-one substituted by hydroxy groups at positions 4 and 11, a methylidene group at position 9 and (1,1,3,3-tetramethylbutyl) groups at positions 3 and 7. It exhibits moderate cytotoxic activity against a panel of human cancer cell lines. It has a role as a metabolite and an antineoplastic agent. It is a polyphenol and a member of pyranochromanones.	CC(C)(C=C)C1=C(C=C2C(=C1O)C(=O)O3C(CC2(C3)C)C)O
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,3S)-2,3-dihydro-3-hydroxyanthranilic acid zwitterion.	C1=C[C@@H]([C@H](C(=C1)C(=O)O)N)O
44602409	The molecule is made up of two distinct units. One unit is a bicyclic lactone with a sulfonyl ester group and contains a chiral center, which has a role as an anti-inflammatory agent. The other unit is a complex heterocyclic sulfonium compound with an imidazolium core, used to treat hypertension. It has a role as a vasodilator agent, an antihypertensive agent, an anaesthesia adjuvant, and a nicotinic antagonist.	CC1([C@@H]2CC[C@]1(C(=O)C2)CS(=O)(=O)O)C.C12CNCCN1CCCCCC(=O)N2
10176229	The molecule is a norcarotenoid that is 4,4'-diapophytoene bearing an oxo group at positions 3 and 3'. It is a symmetrical molecule that derives from a farnesyl pyrophosphate, having lost the two terminal isoprene units during biosynthesis. It has a role as a mouse metabolite and a plant metabolite. It is a norcarotenoid and a linear terpene ketone.	CC1C([C@H](C2(C(=O)CCCC2=O)C1)O)C
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-).	CC1=C(C(=CC2=CC3=C(C(=C12)O)C(=O)C4=C(C3=O)C=C(C=C4O)O)O)C(=O)O
40469168	The molecule is the glycosyloxyflavone which is the 7-O-glucuronide of baicalein. It has a role as a non-steroidal anti-inflammatory drug, an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor, a prodrug and a plant metabolite. It is a glucosiduronic acid, a glycosyloxyflavone, a dihydroxyflavone and a monosaccharide derivative. It derives from a baicalein. It is a conjugate acid of a baicalin(1-).	C1=CC(=C(C(=C1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)[O-])O)O)O)O
447213	The molecule is an amino alcohol featuring a benzene ring and an (S)-configured secondary amino group. It is primarily used as a chiral building block in the synthesis of pharmaceuticals and other biologically active compounds. It is an enantiomer of the corresponding (R)-configured compound.	C1=CC=C(C=C1)CC(CN)O
654	The molecule is an organophosphate ester resulting from the condensation of two ethanol molecules with one molecule of phosphoric acid. It is a dialkyl phosphate and an organophosphate ester.	CCOP(=O)(OCC)O
78319901	The molecule is a cyclin-dependent kinase 6 (CDK6) inhibitor which has a role as an antineoplastic agent. It is a pyrimidine nucleobase analog that consists of a 2-(1-methylindol-3-yl)-4-pyrimidinylamine scaffold bearing a piperidine-1-ylmethylether group at C6, a morpholine-3-carbonylamino group at C5, and a trifluoromethyl group at C2 of the pyrimidine ring. It is an organofluorine compound, a pyrimidine nucleobase derivative and a member of indoles.	COC1(C)CC(=NNC2=C1C=CC=C2)C3=NC=NC(C3)=N4CC(C)N(CC4C)C
70679179	The molecule is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 16 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.	CCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCC(C)C)O)O
71581143	The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of a (18Z,21Z,24Z,27Z)-tetratriacontatetraenoic acid. It is an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It derives from a (18Z,21Z,24Z,27Z)-tetratriacontatetraenoic acid. It is a conjugate acid of a (18Z,21Z,24Z,27Z)-tetratriacontatetraenoyl-CoA(4-).	CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
21635054	The molecule is a tropane alkaloid obtained from leaves of the South American shrub Erythroxylon coca. It has a role as a local anaesthetic, a central nervous system stimulant, a sodium channel blocker, an adrenergic uptake inhibitor, a dopamine uptake inhibitor, a serotonin uptake inhibitor, a sympathomimetic agent, a vasoconstrictor agent, a xenobiotic, an environmental contaminant, a plant metabolite and a mouse metabolite. It is a methyl ester, a benzoate ester, a tertiary amino compound and a tropane alkaloid. It is a conjugate base of a cocaine(1+).	C[C@H]1C(=O)O[C@@H]2[C@H]3CC[NH+]([C@H]3C[C@@H]2O1)C(=O)C4=CC=CC=C4
516951	The molecule is a potassium salt of phosphoric acid, consisting of a potassium cation and a dihydrogenphosphate anion. It has a role as a fertilizer and a buffering agent. It is a potassium salt and a dihydrogenphosphate.	OP(=O)([O-])O.[K+]
118797923	The molecule is a 1-phosphatidyl-1D-myo-inositol in which the phosphatidyl acyl groups at positions 1 and 2 are specified as (13Z,16Z)-docosadienoyl and hexadecanoyl respectively. It has a role as a human metabolite. It derives from a (13Z,16Z)-docosadienoic acid and a hexadecanoic acid.	CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCCC)COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O
44244678	The molecule is a cardiolipin in which all four of the phosphatidyl acyl groups are specified as hexadecanoyl (pamitoyl). It has a role as a Mycoplasma genitalium metabolite. It derives from a hexadecanoic acid.	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCN)OC(=O)CCCCCCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCCCC
52951892	The molecule is a limonoid that is 17-epiazadiradione substituted by a hydroxy group at position 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.	CC(=O)O[C@@H]1C[C@@H]2[C@](C=CC(=O)C2(C)C)([C@@H]3[C@@]1(C4=CC(=O)[C@@]([C@@]4(CC3)C)(C5=COC=C5)O)C)C
131708343	The molecule is an L-isoleucine derivative resulting from the formal condensation of the carboxy group of (3R)-jasmonic acid with the amino group of L-isoleucine. It is a N-acyl-L-alpha-amino acid, a L-isoleucine derivative, a fatty amide and a homoallylic alcohol. It is a conjugate acid of a N-[(3R)-jasmonyl]-L-isoleucinate.	CC[C@H](C)[C@@H](C(=O)O)NC(=O)C[C@H]1CCC(=O)/C1=C/CCC
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.	C[C@@H](CC1=CC=C(C=C1)OC)NC[C@H](C2=CC(=C(C=C2)O)NC=O)O.C[C@@H](CC1=CC=C(C=C1)OC)NC[C@H](C2=CC(=C(C=C2)O)NC=O)O.C(=C/C(=O)O)\C(=O)O
637568	The molecule is a fumarate ester resulting from the formal condensation of both carboxy groups of fumaric acid with methanol. It is a colourless liquid at room temperature and is commonly used in organic synthesis and polymer production. It is a fumarate ester and a methyl ester. It derives from methanol.	COC(=O)/C=C\C(=O)OC
91825739	The molecule is a 3-hydroxy fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 3-hydroxyoctanoyl-CoA. It is a 3-hydroxy fatty acyl-CoA(4-), a medium-chain fatty acyl-CoA(4-), and a (3R)-hydroxy fatty acyl-CoA(4-). It is a conjugate base of a 3-hydroxyoctanoyl-CoA.	CCCCCCCCC[C@@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)O
6928499	The molecule is an N-acyl-L-alpha-amino acid anion that is the conjugate base of N-acetyl-L-phenylalanine, arising from the deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a N-acetyl-L-phenylalanine and an N-acetylphenylalanine. It is an enantiomer of a N-acetyl-D-phenylalaninate.	CC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)[O-]
52931145	The molecule is a sphingomyelin d18:1 in which the ceramide N-acyl group is specified as (9Z)-octadecenoyl. It has a role as a mouse metabolite. It is a sphingomyelin 34:1 and a sphingomyelin d18:1. It derives from an oleic acid and a (9Z)-octadec-9-enoic acid.	CCCCCCCCCC/C=C\CCCCCCCC(=O)N[C@H]([C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCC)O
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.	C[N+]1(CCC2=CC3=C(C(=C4C=C(OC)C=CC4=C23)O[C@H]1CO)OC)C
129320431	The molecule is a germacrane sesquiterpenoid derived from germacrane by dehydrogenation between the 1-10 and 4-5 positions as well as hydroxylation at position 6. It is a germacrane sesquiterpenoid and a secondary alcohol.	C[C@H]/1CC/C=C(/CC[C@H](/CCC1)C[C@@](C)O)\C
3378093	The molecule is a hydrochloride that is the monohydrochloride salt of SB 224289. Selective 5-HT1B receptor antagonist (pKi = 8.2). Displays >60-fold selectivity over 5-HT1D, 5-HT1A, 5-HT1E, 5-HT1F, 5-HT2A and 5-HT2C receptors in radioligand binding and functional assays. Centrally active following oral administration in vivo. It has a role as a prodrug and a serotonergic antagonist. It contains a SB 224289(1+).	CC1=C(C=CC(=C1)C2=NOC(=N2)C)C3=CC=C(C=C3)C(=O)N4CCC5=CC6=C(C=C54)C7(CCN(CC7)C)CO6
5282161	The molecule is an anthocyanin cation featuring a myricetin core substituted at position 3 by a 6-O-(cis-4-coumaroyl)-beta-D-glucosyl residue. It has a role as a metabolite and a polyphenol. It is a beta-D-glucoside, an anthocyanin cation, a cinnamate ester, and an aromatic ether. It derives from a cis-4-coumaric acid and myricetin.	C1=CC(=CC=C1C2=C(C=C3C(=CC(=O)C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O2)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)/C=C/C6=CC(=C(C=C6)O)O)O)O)O)O=[O+])
70678630	The molecule is a cationic form of carboxyspermidine featuring two additional protonated nitrogen atoms, making it a polycationic amino acid. It is a conjugate acid of a carboxyspermidine and an intermediate protonation stage in between neutral and zwitterionic forms of carboxyspermidine at various pH levels.	C(CN)CNCC[C@@H](C(=O)[O-])[NH3+]
91828267	The molecule is an N-acylglycinate that is the conjugate base of N-hexacosanoylglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a N-acylglycinate and a N-(fatty acyl)-glycine(1-). It is a conjugate base of a N-hexacosanoylglycine.	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NCC(=O)[O-]
3406	The molecule is a 1H-pyrazole with a dimethyl substitution at positions 3 and 4. It is a member of the pyrazoles class.	CC1=CC=NN1
5362065	The molecule is a cephalosporin compound with a 7beta-[(2Z)-2-[(acetoxymethyl)hydroxyimino]-2-acetylamino]-3-vinyl and a 2-amino-thiazol-4-yl side group. It has a role as an antibacterial drug. It is a cephalosporin, a ketoxime, and a carboxylic acid.	C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)/C(=N\OCC(=O)O)/C3=CSC(=N3)N)C(=O)O)C=C
132282507	The molecule is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#9, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#9.	C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCC/C=C/C(=O)[O-])O)O
24778485	The molecule is a prostaglandin derivative that is formed by the condensation of prostaglandin F2alpha with ethylene glycol, resulting in the substitution of the carboxy group with an ethylene glycol moiety. It has a role as a human metabolite. It is a prostaglandins Falpha, a secondary allylic alcohol, and a glyceryl ether. It derives from a prostaglandin F2alpha.	CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1C/C=C\CCCC(=O)OCC(CO)O)O)O)O
132282499	The molecule is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#36, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#36.	C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCC/C=C/C(=O)[O-])O)O
6992022	The molecule is a polyanionic polymer obtained by global deprotonation of all the carboxy groups of (1->4)-beta-D-mannuronic acid; major species at pH 7.3. It is a carbohydrate acid anion and a polysaccharide acid oxoanion. It is a conjugate base of a poly[(1->4)-beta-D-mannuronic acid].	C([C@@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O)O)O)O)C(=O)[O-]
146026592	The molecule is a 13 amino acid oligopeptide which is the ligand for the apelin receptor (also known as the APJ receptor). It exhibits hypotensive and neuroprotective effects, and may be a potential prognostic biomarker for acute ischemic stroke and multiple sclerosis. It has a role as an antihypertensive agent, a biomarker, an autophagy inhibitor, a neuroprotective agent and a human metabolite. It is a conjugate base of an apelin-13(3+).	CC(C)C[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](CCSC)C(=O)N3CCC[C@H]3C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(=O)O)N
9839519	The molecule is an acetate ester obtained by the formal condensation of resacetophenone with sorbyl alcohol. It consists of a sorbyl group and a 1,3-dimethoxybenzene moiety. The compound is an acetate ester, a dimethoxybenzene, and a member of phenols. It derives from a resacetophenone.	COC1=CC=C(C=C1)OCC(=O)C(CC)C=C\C(C)C
5497105	The molecule is trianion of all-trans-geranylgeranyl diphosphate arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It is a conjugate base of an all-trans-geranylgeranyl diphosphate.	CC(=CCC/C(=C/CC/C(=C/CC/C(=C/COP(=O)([O-])OP(=O)([O-])[O-])/C)/C)/C)C
23656876	The molecule is an N-sulfonylurea obtained by formal condensation of [(3-methylphenyl)amino]pyridine-3-sulfonic acid with the free amino group of N-isopropylurea and subsequent hydroxylation of the 5-position of the 3-methylphenyl ring. 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, a secondary amino compound, and a phenolic compound. It derives from a 4-aminopyridine.	CC(C)NC(=O)NS(=O)(=O)C1=C(C=CN=C1)NC2=CC=C(C=C2)O
70678703	The molecule is a trihydroxyflavone that is flavone substituted by hydroxy groups at positions 5, 2', and 4', a methoxy group at position 7, a prenyl group at position 3 and a (1E)-3-methylbut-1-enyl group at position 6. Isolated from Artocarpus heterophyllus and Artocarpus integrifolia, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a monomethoxyflavone and a trihydroxyflavone.	C=C(C)/C=C/C1=C(CO)C2=C(OC3=C4C5=C(C(=C(C3=C2O)O)OC)OC6=C(C=C(C=C65)O)O)=C4)C=CC1=O
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 hexahomomethionine zwitterion. It is a tautomer of a L-hexahomomethionine.	CSCCCCCCC[C@@H](C(=O)[O-])[NH3+]
23462646	The molecule is a monocarboxylic acid anion with a linear structure containing a triple bond between two carbon atoms and a carboxylate group. It has a role as a biomolecule and a metabolite. It is a conjugate base of a carboxylic acid containing a triple bond.	C#CC(C(=O)[O-])O
24778949	The molecule is a phosphatidylcholine 38:5 in which the acyl groups specified at positions 1 and 2 are (9Z)-octadecenoyl and (5Z,8Z,11Z,14Z,17Z)-eicosapentaenoyl respectively. It has a role as a mouse metabolite. It derives from an all-cis-5,8,11,14,17-icosapentaenoic acid and an oleic acid.	CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
54692919	The molecule is a 3,4-dihydroxy-5-polyprenylbenzoate in which the polyprenyl chain contains 7 prenyl units; major species at pH 7.3. It is a conjugate base of a 3,4-dihydroxy-5-all-trans-heptaprenylbenzoic acid.	CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C(=CC(=C1)C(=O)O)O)[O-])/C)/C)/C)/C)/C)C
25886395	The molecule is a prostaglandin E1 anion, which is the conjugate base of prostaglandin E1, obtained by deprotonation of the carboxy group. It has a role as a human metabolite and an anti-inflammatory agent. It is a conjugate base of prostaglandin E1 and a monocarboxylic acid anion.	CCCCC[C@@H](/C=C/[C@@H]1[C@H]([C@H](CC(O1)O)O)C/C=C\CCCC(=O)[O-])\C
91825600	The molecule is a hydroxamic acid that is L-glutamine hydroxylated at N-5. It is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of L-glutamine; major species at pH 7.3. It has a role as a metabolite. It is an amino acid zwitterion and a polar amino acid zwitterion. It is a tautomer of an L-glutaminate and a L-glutamine hydroxamate zwitterion.	C(CC(=O)N(NO)C=N)[C@@H](C(=O)[O-])[NH3+]
122198259	The molecule is a member of the class of resolvins that is (6Z,8E,10E,14Z,16E)-icosapentaenoic acid carrying three hydroxy substituents at positions 5, 12, and 18R. It is a resolvin, a nonclassic icosanoid, a triol and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a (6Z,8E,10E,14Z,16E,18R)-5,12,18-trihydroxyicosapentaenoate.	CC[C@H](/C=C/C=C\CC(/C=C/C=C/C=C\C(CCCC(=O)[O-])O)O)O
118796935	The molecule is an amino cyclitol phosphate consisting of 1D-chiro-inositol bearing a monophosphate group at position 7 and an amino group at position 1. It is derived from a 1D-chiro-inositol and acts as a conjugate acid of a 1-amino-1-deoxy-chiro-inositol 7-phosphate(2-).	C1[C@@H]([C@H]([C@@H]([C@H]([C@H]1[NH3+])O)O)O)O)COP(=O)(O)O
785072	The molecule is a cyano-substituted hydrocinnamic acid, which consists of an acrylic acid bearing a phenyl ring at the 3-position and a nitrile group on the para position of the phenyl ring. It is a member of styrenes and a member of cinnamic acids. It has a role as a plant metabolite. It is a conjugate acid of a cyano-acrylate.	C1=CC=C(C(=C1)/C=C/C(=O)O)C#N
86289624	The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (6Z,9Z)-dodecadienoic acid. It is a member of the n-6 PUFA and is a product of linoleic acid metabolism. It is an unsaturated fatty acyl-CoA and a long-chain fatty acyl-CoA. It derives from a (6Z,9Z)-dodecadienoic acid. It is a conjugate acid of a (6Z,9Z)-dodecadienoyl-CoA(4-).	CCCC/C=C\C/C=C\CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
45480652	The molecule is an AMP-sugar in which the hydrogen at position 1 of AMP is substituted by a 5'-diphosphate group. The molecule exhibits its primary role as a conjugate acid of a 1-(5'-diphospho-beta-D-ribosyl)-AMP(4-).	C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])[O-])O)O)N=CN(C2=N)[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)([O-])[O-])O)O
118796879	The molecule is a hydroxydocosahexaenoic acid(1-) that is the conjugate base of a hydroxydocosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human xenobiotic metabolite and a monounsaturated fatty acid. It is a conjugate base of a hydroxydocosahexaenoic acid.	CC/C=C\C/C=C\C[C@H](/C=C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)[O-])O
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-).	COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)O)O")O
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.	C1=CC(=CC2=C1C(=O)C(C2=O)O)O
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.	CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@H](OC([C@@H]2O)O)CO)O)CO)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O
91972223	The molecule is a C78 alpha-mycolate having a C52 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-18-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}octadecyl]hexacosanoic acid.	CCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC2CC2CCCCCCCCCCCCCCCCCC)O)C(=O)[O-]
152657	The molecule is the L-enantiomer of an amino-substituted imidazole compound. It is formed from the deprotonation of the carboxylic acid group of L-histidine. It has a role as an organic synthesis intermediate and a metabolite. It is an enantiomer of a D-histidine derivative.	C1=C(NC=N1)C[C@@H](C=O)N
3033895	The molecule is a quaternary ammonium compound and a stilbene derivative. It has a role as an anticancer agent, an estrogen antagonist and a xenoestrogen. It derives from a hydride of a stilbene.	C[C@H](CC/C(=C\C1=CC=CC=C1)/C2=CC=C(C=C2)O)/N([O-])C(C)C
56597213	The molecule is a dimethoxybenzene that is 2,6-dimethoxyphenol substituted by a 3-(4-hydroxy-3-methoxyphenyl)propyl group at position 3. It has been isolated from the stems of Combretum griffithii and has been shown to exhibit anticancer activity. It has a role as an antineoplastic agent and a plant metabolite. It is a dimethoxybenzene and a polyphenol.	COC1=C(C(=C(C=C1)CCCC2=CC(=C(C=C2)O)OC)OC)O
102571770	The molecule is an icosanoid anion that is derived from (6E,8Z,11Z,14Z)-icosa-6,8,11,14-tetraenoic acid with a hydroperoxy group at position 5 and a carboxylate group at the terminus. It has a role as a human xenobiotic metabolite. The major species is at pH 7.3. It is a conjugate base of a 5-HPETE.	CCCCC/C=C\C/C=C\C/C=C\C=C\C(CCCC(=O)[O-])OO
7084	The molecule is an organic cation that is phenothiazin-5-ium substituted by amino and dimethylamino groups at positions 3 and 7 respectively. The chloride salt is the histological dye 'tolonium'. It is a conjugate acid of a 3-amino-7-(dimethylamino)phenothiazine.	CNC1=CC2=C(C=C1)N=C(SCC)C3=C(S2)C=C(N)C=C3
122724	The molecule is a pentacyclic triterpenoid that is a bisnortriterpene isolated from Salacia madagascariensis and exhibits antileishmanial and antileukemic activities. It has a role as a metabolite and an antileishmanial agent. It is an enol, an enone, a pentacyclic triterpenoid, a member of quinomethanes and a primary alcohol.	CC1=C[C@@H]2[C@]3([C@H]1[C@@]4(CC[C@]([C@@H](C4(C)C)[C@H]5CC[C@@]6(C(=CC(=O)C6)[C@@]5(C(=C[C@H]3CC2)(C)C)O)C)C)C=C(C)CO)C(=O)O
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.	CC1=NC(SC1)=C(C)O
53356709	The molecule is a linear pentasaccharide consisting of D-mannosyl residues connected exclusively by alpha-linkages, obtained from acetolysis of Candida parapsilosis cell-wall D-mannan.	C([C@@H]1[C@H]([C@@H]([C@H](O1)O[C@H]2[C@H]([C@@H]([C@H](O[C@@H]2OC[C@@H]3[C@H]([C@@H]([C@H](O3)O)O)O)O)O)O)O)O[C@H]4[C@H]([C@@H]([C@H](O4)O)O)O)O[C@H]5[C@H]([C@@H]([C@H](O5)CO)O)O)O
129626681	The molecule is an aza-steroid that is 17-oxoestra-1,3,5(10)-triene-3-carboxylic acid in which the carbon at position 4 in the A-ring has been replaced by a nitrogen. It has a role as a bacterial metabolite and an abiotic metabolite in the 4,5-seco pathway of aerobic estrogen degradation by the bacterium Sphingomonas sp. strain KC8. It is an aza-steroid, a steroid acid, and a 17-oxo steroid. It is a conjugate base of a pyridinestrone-3-carboxylate.	C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=N4)C(=O)[O-]
424	The molecule is an aspartic acid, a non-essential amino acid that is involved in various metabolic processes including energy production and synthesis of nucleotides. It is an alpha-amino acid and a C4-dicarboxylic acid. It is a conjugate acid of an aspartate(1-) and a member of the aspartate family of amino acids.	C(CC(=O)O)C(C(=O)O)N
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.	CC(=C[C@H]1C[C@H](CO1)[C@@H]2CC[C@]3([C@]2(CC[C@H]4C3=CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)C)C
91972198	The molecule is a lipid A derivative that consists of a branched nonasaccharide made up from two galactose, four glucose, and three 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.	CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)(O)OP(=O)(O)O)CO)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)OP(=O)(O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC
39800	The molecule is a 1,2-thiazole that is 4-isothiazolin-3-one bearing a methyl group on the nitrogen atom. 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 organochlorine compound. It derives from a methylisothiazolinone.	CN1C(=O)C=C(S1)Cl
5487785	The molecule is a methoxyisoflavone that is isoflavone substituted by methoxy groups at positions 6 and 3' and hydroxy groups at positions 5 and 4'. It has a role as a plant metabolite. It is a member of 4'-hydroxyisoflavones and a methoxyisoflavone. It derives from an isoflavone.	COC1=C(C=C2C(=C1O)C(=O)C(=CO2)C3=CC=C(C=C3)OC)OC
448825	The molecule is a 2,3-dihydro-3-hydroxyanthranilic acid in which the stereocentre attached to the amino group has S-configuration, whilst that attached to the hydroxy group has R-configuration. It is an enantiomer of a (2R,3S)-2,3-dihydro-3-hydroxyanthranilic acid. It is a tautomer of a (2S,3R)-2,3-dihydro-3-hydroxyanthranilic acid zwitterion.	C1=C[C@@H]([C@H](C(=C1)C(=O)O)N)O
7058168	The molecule is a nucleoside 5'-triphosphate(4-) arising from deprotonation of the triphosphate OH groups of uridine 5'-triphosphate (UTP); 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 UTP.	C1=CC=C(N=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O)O
90658768	The molecule is a monounsaturated fatty acyl-CoA obtained by formal condensation of the thiol group of coenzyme A with the carboxy group of (9Z)-12-hydroxyoctadec-9-enoic acid. It is a long-chain fatty acyl-CoA, a hydroxy fatty acyl-CoA, and a monounsaturated fatty acyl-CoA. It is a conjugate acid of a (9Z,12R)-12-hydroxyoctadec-9-enoyl-CoA(4-).	CCCCCC[C@H](C/C=C\CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
16722131	The molecule is an organofluorine insecticide and an organochlorine compound. It has a role as a pyrethroid ester insecticide, a pyrethroid ester acaricide and an agrochemical. It derives from a 2-(4-hydroxyphenyl)-3-methylbutyric acid and has a cyclohexanone ring with two chlorines attached.	C1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)Cl)C4=CC=CC=C4Cl
70698140	The molecule is a glycosyloxyflavone that is kaempferol attached to a 3-O-(2-acetyl-alpha-D-apiofuranosyl)-alpha-L-rhamnopyranosyl residue at position 3 via a glycosidic linkage. 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 acetyl ester, an alpha-L-rhamnoside and a dihydroxyflavone. It derives from a kaempferol.	C[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]2[C@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=C3)OC(=C(C4=O)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O)C6=CC=C(C=C6)O)O)O)O)O
181976	The molecule is a dicarboxylic acid containing a 4-carbon aliphatic chain with two carboxyl groups at positions 1 and 4 and a hydroxyl group at position 3. It is a hydroxydicarboxylic acid and an alpha,omega-dicarboxylic acid. It is a conjugate acid of a 3-hydroxybutane-1,4-dionate.	C(CC(=O)O)C(C(=O)O)O
5460269	The molecule is a hydroxy monocarboxylic acid anion that has R-configuration. It derives from an acetate and is a chiral enantiomer of its S-counterpart. It is a conjugate base of an (R)-mandelic acid.	C1=CC=C(C=C1)[C@H](C(=O)[O-])O
56927955	The molecule is a (4R)-6-hydroxy-4-isopropenyl-6-methyloxepan-2-one that has S configuration at position 6. It derives from a (1S,4R)-1-hydroxylimonen-2-one. It is an enantiomer of a (4S,6R)-6-hydroxy-4-isopropenyl-6-methyloxepan-2-one.	C[C@H]1CC[C@H](OC(=O)C1)C(C)=C
439943	The molecule is an isoleucine derivative that is N-(2-hydroxyethyl)-L-isoleucine resulting from the formal condensation of the carboxy group of isoleucine with the hydroxyethanamino group of an ethanaminium ion. It has a role as a human metabolite. It is an L-isoleucine derivative and an ethanaminium ylide. It is a conjugate acid of a N-hydroxyethyl-L-isoleucinate.	CC(C(=O)O)N(CC(=O)O)CC
91861950	The molecule is an amino disaccharide that is D-galactopyranose in which the hydroxy group at position 6 has been converted to the corresponding 2-acetamido-2-deoxy-beta-D-glucopyranoside. It is a N-acyl-hexosamine, an amino disaccharide and a member of acetamides. It derives from a D-galactopyranose and a N-acetyl-beta-D-glucosamine.	CC(=O)N[C@@H]1[C@H]([C@H]([C@@H](O[C@H]1OC[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)O)O)O)O)CO)O)O
9543333	The molecule is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with one of the two carboxy groups of adipic acid. It derives from an adipic acid. It is a conjugate acid of an adipoyl-CoA(5-).	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CCCCCC(=O)O)O
25002956	The molecule is a flavone C-glycoside that consists of apigenin substituted by a methoxy group at position 7 and a beta-D-glucopyranosyl residue at position 6 via a C-glycosidic linkage. It has a role as a plant metabolite, an antioxidant, and an anti-inflammatory agent. It is a flavone C-glycoside, a dihydroxyflavone, and a monomethoxyflavone. It derives from an apigenin.	COC1=C(C(=C(C=C1)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)C3=C(C(=O)C4=C(C(=C(C=C4C3=O)O)OC)O)O
125	The molecule is a hydroxybenzyl alcohol that is phenol substituted at position C-2 by a hydroxymethyl group. It has a role as an antioxidant, a fragrance, a solvent, and a metabolite. It is a member of phenols and benzyl alcohols.	C1=CC=C(C=C1CO)CO
6440615	The molecule is an enamide containing a linear chain of conjugated double bonds and a secondary carboxamide at one end. The molecule is derived from the condensation of a 2-methylpropanamine with a polyunsaturated carboxylic acid. The compound may exhibit inhibitory activity against certain enzymes and has a role as a plant metabolite.	C(=C/C=C/C=CC=C/C=C/C(=O)NCC(C)C)/C=C/C=C/CC
21676217	The molecule is a flavonoid glycoside consisting of a daidzein core having a hexopyranosyl residue attached at the 2''-position of the core via a C-glycosidic linkage. It has a role as a plant metabolite. It is a flavonoid glycoside and a C-glycosyl compound.	C1[C@@H]([C@@H]([C@H](OC1O[C@H]2C[C@H]([C@H](O2)CO)O)O)O)O[C@H]3C=CC(=O)C4=C(C(=C(C=C4O3)O)C5=CC=C(C=C5)O)O
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.	C[C@H]([C@@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O
14452912	The molecule is a very long-chain primary fatty alcohol that is heptacosan-1-ol substituted by a methyl group at position 26. It derives from a heptacosan-1-ol. It derives from a hydride of a heptacosane.	CC(C)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCO
91851695	The molecule is a glucotriose consisting of one beta-D-glucopyranose and two alpha-D-glucopyranose residues joined in sequence by (1->2) and (1->3) glycosidic linkages.	C([C@@H]1[C@H]([C@@H]([C@H](O1)O[C@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O)CO)O)O)CO)O)O)O)O)O)O
754	The molecule is a glycerophosphoric acid that is a glycerol molecule having a single phosphate group at one of its primary positions. It has a role as a human metabolite. It is an organophosphate oxoacid and a primary alcohol. It is a conjugate acid of a glycerophosphate(2-) and a conjugate base of a glycerophosphoric acid.	C(C(CO)OP(=O)(O)O)O
446156	The molecule is the anion obtained by removal of a proton from the carboxylic acid group of cerivastatin. It is a conjugate base of a cerivastatin.	CC(C)C1=CC(=C(C(=C1/C=C/[C@H](C[C@H](CC(=O)O)O)O)N2C=C(C(=O)C2)CO)C3=CC=C(C=C3)F)C(C)C
11542064	The molecule is a macrocyclic lactone that is derived from the Streptomyces griseoplanus. It is a potent immunosuppressive agent and has been used in organ transportation. It is a macrolide lactone and a secondary metabolite. It derives from a polyketide.	CC(C)/C=C1C(=O)O[C@@H]([C@@H](C[C@@]([C@@H]([C@@H]([C@H](C[C@@]2([C@@H](C[C@H]([C@@]3([C@H](O1)[C@@H]([C@H](C[C@H](C13)[C@@H](C)OC(=O)C=C)O)[C@@H](C2)OC(=O)N)O)C)O)C)C(=O)C=C)/C)O)C)C
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.	CC1CCC(CC1(C)C)CO
52922418	The molecule is a phosphatidylcholine 34:1 in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and (11Z)-icosenoyl respectively. It derives from a hexadecanoic acid and an (11Z)-icos-11-enoic acid.	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCCC
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 octadecanoic acid. It is a conjugate acid of a 1-oleoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-sn-glycero-3-phosphate(2-).	CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
7098621	The molecule is a zwitterionic form of L-cysteinylglycine obtained by the transfer of a proton from the carboxy group to the amino group of the amino acid. It is a tautomer of L-cysteinylglycine and a human metabolite. Major species at pH 7.3.	C([C@@H](C(=O)[O-])N)S[C@@H](C(=O)N)[NH3+]
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.	CSCC[C@@H]1C(=O)NC(=O)N1
71581128	The molecule is a ribonucleotide that is the 5'-monophosphate derivative of 7-(ureidosuccinyl)wyosine, a precursor of the unique hypermodified RNA nucleotide wybutosine. It derives from a guanosine 5'-monophosphate and is involved in transfer RNA modification.	CC1=C(N2C(=O)C3=C(N(C2=N1)C)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)O)CCC(=O)N
118987353	The molecule is a glutathione derivative with a 2-methyl-1-oxobut-3-en-2-yl group at the thiol position, in its principal zwitterionic form at physiological pH. The amino group is protonated and both carboxy groups are deprotonated, forming a conjugate base of S-(2-methyl-1-oxobut-3-en-2-yl)glutathione.	CC(C=C)(C=O)SC[C@@H](C(=O)NCC(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+]
25200461	The molecule is a hydroxyisoflavanone that is substituted with hydroxy groups at positions 5, 7, 2', and 4' and a prenyl group at position 8. It has a role as a plant metabolite and an antioxidant. It is a conjugate base of a hydroxyisoflavanone with an oxygen anion at position 4.	C[C@H]1C(=O)C2=C(O1)C=CC=C2OC3=CC=C(C=C3C4=C(C=C(C(=C4)O)[O-])O)O)O
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.	CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
85519	The molecule is an ester formed by the condensation of acetic acid with a thiol-functionalized propane-1,3-diol, possessing acetate and thioether functional groups. It has a role as a metabolite and an organosulfur compound. It derives from a propane-1,3-diol.	CCOC(=O)CCSC
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.	C1[C@@H]([NH+]=C(S1)N)C(=O)[O-]
86289575	The molecule is a 1-alkyl-sn-glycerol 3-phosphate(2-) in which the alkyl group is specified as oleyl and the two phosphate groups are deprotonated. It derives from a (9Z)-octadecen-1-ol. It is a conjugate base of a 1-oleyl-sn-glycero-3-phosphate.	CCCCCCCC/C=C\CCCCCCCCOC[C@H](COP(=O)([O-])[O-])O
86583463	The molecule is a 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxynervonic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a 2-hydroxy fatty acid anion, a very long-chain fatty acid anion, and a hydroxy monounsaturated fatty acid anion. It derives from a (15Z)-tetracosenoic acid. It is a conjugate base of a 2-hydroxynervonic acid.	CCCCCCC/C=C\CCCCCCCCCCCC(C(=O)[O-])O
14355116	The molecule is a dihydroxybenzaldehyde that is 2,4-dihydroxybenzaldehyde in which the hydrogens at positions 3 and 6 have been replaced by a 3-methylbut-2-enyl and hexyl groups, respectively. It has a role as a plant metabolite and an antineoplastic agent. It is a dihydroxybenzaldehyde, a acrylic acid ester and a secondary alcohol.	CCCCCCC=C1C=CC(=CC1=O)C2=CC(=C(C=C2O)CC=C(C)C)O
10053416	The molecule is a monocarboxylic acid ester derived from an aromatic heterocyclic compound, specifically a thienylpyrrolidinyl hetamine ester. It features a chiral center and multiple double bonds in its structure. The molecule may have applications in pharmaceuticals and as a building block for synthetic chemistry.	C[C@H]1C[C@@H](C[C@H](C([C@@H](CCCCO1)O)O)O)O.C[C@@H]2C[C@@H](C[C@H](C([C@@H](CCCCO2)O)O)O)O.N=C(N)S.C=C
132282459	The molecule is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#25, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#25.	C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCC/C=C/C(=O)[O-])O)O
56844015	The molecule is a benzofuran derivative that features a 2-hydroxy-3,5-dichlorobenzoyl group, an N-(2-hydroxy-3,5-dichlorobenzoyl)-beta-alanyl moiety and two carboxylate substituents. It is an organochlorine compound, a benzofuran, a dicarboxylic acid, and an organonitrogen compound. It has a role as an antiulcer drug and an antibacterial agent.	CC(C)[C@H](N(C[C@H](C(NCC1=CC=C(C=C1)C(=O)C2=C(Cl)C=C(C=C2)Cl)=O)C(=O)O)B3O2C(CCC3=O)=O)C(=O)O
1752	The molecule is a decyl phenol, which is a phenol carrying a decyl substituent at position 4. It is a surfactant and a primary alkyl phenol. It has a role as an antibacterial agent and a detergent. It derives from a phenol.	CCCCCCCCC1=CC=C(C=C1)O
62887	The molecule is the (1R,1'R,2R,2'R)-diastereoisomer of atracurium besylate. Commercial preparations of atracurium are mixtures of 10 stereoisomers, of which cisatracurium generally constitutes about 15%. Cisatracurium besylate is about 3 times more potent than the mixture of atracurium isomers as a neuromuscular blocking agent, and is used as a muscle relaxant for endotracheal intubation, to aid controlled ventilation, and in general anaesthesia. It has a role as a muscle relaxant and a nicotinic antagonist. It is a quaternary ammonium salt, an atracurium besylate and an organosulfonate salt. It contains a cisatracurium.	C[N@@+]1(CCC2=CC(=C(C=C2[C@H]1CC3=CC(=C(C=C3)OC)OC)OC)OC)CCC(=O)OCCCCCOC(=O)CC[N@+]4(CCC5=CC(=C(C=C5[C@H]4CC6=CC(=C(C=C6)OC)OC)OC)OC)C
14079	The molecule is a pyrrole carrying methyl and acetyl substituents at the 1- and 2-positions respectively. It is a member of pyrroles, a methyl ketone and an aromatic ketone.	CC(=O)C1=CC=CN1
9548624	The molecule is a hydroxy-alkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a 3-hydroxy-3-methyl-N-(sulfooxy)butanimidoyl group at the anomeric sulfur. It is a conjugate acid of an isobutylglucosinolate.	CC(C)C(C(C(=N/OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O
24793927	The molecule is an N-acylpiperidine obtained by formal condensation of the carboxy group of 5-[(2-methoxyphenoxy)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, and a member of pyridines.	C1CN(CCC1C2=CC=NC=C2)C(=O)C3=NOC(=C3)COC4=CC=CC(=C4)OC
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-).	CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C4=C(C=C3)C(=CC(=C4N)S(=O)(=O)[O-])S(=O)(=O)[O-])O)C)N=NC5=C(C6=C(C=C5)C(=CC(=C6N)S(=O)(=O)[O-])S(=O)(=O)[O-])O.[Na+].[Na+].[Na+].[Na+]
7518	The molecule is a hydroxylamine derivative of benzene with the hydroxyl and amino groups attached to adjacent carbon atoms. This compound has a role as a human xenobiotic metabolite, demonstrating potential applications in the field of biotransformation. It is a member of phenols and an aralkyl hydroxylamine, deriving from a benzene molecule.	C1=CC=C(C=C1)N(O)
86289672	The molecule is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (7R)-7-hydroxyoctanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (7R)-7-hydroxyoctanoic acid. It is a conjugate acid of an ascr#8(1-).	C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCC(=O)O)O)O
53297389	The molecule is an anthracycline antibiotic that has a role as an antineoplastic agent. It is a carbopolycyclic compound, a polyphenol, a member of tetracenequinones, a tertiary alcohol, an enone, and a carboxylic ester. It is a tautomer of an aklaviketone.	CC[C@]1(C[C@@H](C2=C(C3=C(C=C2[C@H]1C(=O)OC)C(=O)C4=C(C3=O)C(=CC=C4)O)O)O)O
91850119	The molecule is a disaccharide that is alpha-D-galactopyranose in which the hydroxy group at position 6 has been converted into the corresponding alpha-L-fucoside. It is a glycoside and a glycosylgalactose. It derives from an alpha-D-galactose and an alpha-L-fucose.	C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)O)O)O)O[C@@H]2[C@H]([C@@H]([C@@H](O2)CO)O)O
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.	CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=C([C@@H]4[C@@]3(CC[C@H](C4)O)C)O)C)O
86290118	The molecule is a 3-{2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl hexadecanoate that is the (R)-enantiomer of paliperidone palmitate. It is an enantiomer of a (S)-paliperidone palmitate.	CCCCCCCCCCCCCCCC(=O)O[C@H]1CCCN2C1=NC(=C(C2=O)CCN3CCC(CC3)C4=NOC5=C4C=CC(=C5)F)C
166589	The molecule is a hydrochloride that is the monohydrate dihydrochloride salt of pramipexole. It has a role as a dopamine agonist and an antiparkinson drug. It contains a pramipexole(2+).	CCCN[C@H]1CCC2=C(C1)SC(=N2)N.Cl.Cl.O
44575331	The molecule is the (R)-enantiomer of 2,6-dimethylheptyl sulfate. It has been isolated from Daphnia pulex. It is a conjugate base of a (2R)-2,6-dimethylheptyl hydrogen sulfate. It is an enantiomer of a (2S)-2,6-dimethylheptyl sulfate.	C[C@H](CCCC(C)C)COS(=O)(=O)[O-]
10477690	The molecule is an enolate anion resulting from the deprotonation of the enol of andrastin D.Major species at pH 7.3. Published in http://dx.doi.org/10.1016/j.tet.2013.07.029 It has a role as an EC 2.5.1.58 (protein farnesyltransferase) inhibitor. It is a conjugate base of an andrastin D.	CC1=C[C@H]2[C@@]3(CCC(=O)C([C@H]3CC[C@@]2([C@]4([C@@]1(C(=C(C4=O)C)O)C)C(=O)OC)C)(C)C)C
49866400	The molecule is a nucleotide-amino acid that is the N(6)-L-threonylcarbamoyl derivative of 2-methylthioadenosine 5'-monophosphate. It is a member of ureas, a nucleotide-amino acid and a L-threonine derivative. It derives from an adenosine 5'-monophosphate.	C[C@H]([C@@H](C(=O)O)NC(=O)NC1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)SC)O
53355455	The molecule is a lignan with a dibenzocyclooctadiene skeleton isolated from Kadsura ananosma. It has a role as a metabolite and a plant metabolite. It is an aromatic ether, a butyrate ester, an enoate ester, a lignan, an organic heterotetracyclic compound and an oxacycle. It derives from an angelic acid.	CCCC(=O)O[C@@H]1[C@@H]([C@@H]([C@H](C2=CC(=C(C(=C2C3=C(C4=C(C=C13)OCO4)OC)OC)OC)OC)OC(=O)C)C)C
9802841	The molecule is a fluoroquinolone derivative that contains a trifluoromethyl group at the C-7 position, a chloro group at the 8-position, and a methoxy group at 4-position of the quinoline core. It is an antibiotic and has a role in the treatment of bacterial infections. It is characterized by its antibacterial activity, and it is a fluoroquinolone and a chlorinated aromatic compound.	COC1=CC2=C(C=NC=C2C(=C1)C(=O)NC3=C(C=NC=C3Cl)Cl)C(F)(F)F
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.	CN1CCN(CC1)CC2=CC=C(C=C2)C(=O)NC3=CC(=C(C=C3)NC4=NC(=CC(=N4)C5=CN=CC=C5)C)C
11065764	The molecule is a sesquiterpene lactone that is isolated from several Streptomyces species and exhibits antibiotic activity. It has a role as an antimicrobial agent, an EC 1.2.1.12 [glyceraldehyde-3-phosphate dehydrogenase (phosphorylating)] inhibitor and a bacterial metabolite. It is a sesquiterpene lactone, an alpha,beta-unsaturated monocarboxylic acid, a spiro-epoxide and an organic heterotricyclic compound. It is a conjugate acid of a pentalenolactone(1-).	C[C@H]1[C@H]2C=C([C@H]3[C@]2(C=C1C)[C@@]4(CO4)C(=O)OC3)C(=O)O
440405	The molecule is an alpha-D-Galp-(1->3)-D-GalpNAc in which the anomeric centre at the reducing end has alpha-configuration. It is an alpha-D-Galp-(1->3)-D-GalpNAc and a D-Galp-(1->3)-D-GalpNAc.	CC(=O)N[C@@H]1[C@@H]([C@H]([C@H](O1)CO)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O
122198227	The molecule is a branched beta-D-glucan that consists of a beta-1,3-linked nonaglucan backbone with a beta-1,3-glucodiaose branch at the 6-O-position of the nonaglucan central sugar unit.	C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O)O)O)O)O)O
9679	The molecule is a monocarboxylic acid amide formed by the condensation of carboxyl group of isonicotinic acid with ammonia. It has a role as a prodrug and is used as an antimycobacterial in the treatment of tuberculosis. The molecule is a member of pyridines and a monocarboxylic acid amide.	C1=NC(=C(N1)N)C(=O)N
169569	The molecule is a hydrated trisodium salt of phosphonoformic acid, which is used as an antiviral agent in the treatment of cytomegalovirus retinitis (CMV retinitis, inflammation of the retina that can lead to blindness). It is an alternative to ganciclovir for AIDS patients who require concurrent antiretroviral therapy but are unable to tolerate ganciclovir due to haematological toxicity. It has a role as an antiviral drug. It is an organic sodium salt, a one-carbon compound, and contains a phosphonatoformate along with six water molecules.	C(=O)([O-])P(=O)([O-])[O-].[Na+].[Na+].[Na+].O.O.O.O.O.O
129011042	The molecule is the carbohydrate acid derivative anion formed from beta-D-GlcA3S-(1->3)-beta-D-Gal-OMe by loss of two protons, one from each of its sulfo and carboxy groups. It is a carbohydrate acid derivative anion and an organosulfate oxoanion. It is a conjugate base of a beta-D-GlcA3S-(1->3)-beta-D-Gal-OMe.	COC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)OS(=O)(=O)O)O)O
14490	The molecule is a hydroxy fatty acid, more specifically the 1,6-dihydroxypentanoic acid. It features a carboxylic acid group at the end of the carbon chain, along with a hydroxyl group at positions 1 and 6. It is derived from pentanoic acid by the addition of two hydroxyl groups. It has a role as a human xenobiotic metabolite. It is a conjugate acid of a 1,6-dihydroxypentanoate.	C(CCC(=O)O)CCO
24892749	The molecule is a disaccharide phosphate consisting of a poly(glycerol phosphate) backbone and an attached alpha-D-glucosyl residue at the secondary hydroxy position. It is characterized by its two phosphate groups and a glycerol moiety, making it a conjugate acid of a phosphodiester glycoside derivative.	C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC(CO)COP(=O)(O)O)O)O)O)O.C(C(COP(=O)(O)O)O)O
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.	CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@]4(CC(=O)O3)O)(OC5)C)O)O)C)O
44237331	The molecule is a monocarboxylic acid anion that is the conjugate base of a 16-feruloyloxypalmitic acid resulting from the deprotonation of the carboxy group. It is a conjugate base of a 16-feruloyloxypalmitic acid.	COC1=CC(=CC(=C1O)O)/C=C/C(=O)OCCCCCCCCCCCCCCCC(=O)[O-]
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.	C[C@@H]1CC[C@@H]2[C@H]([C@H](C=CC2=C1)C)CC[C@H](C[C@H](CC(=O)[O-])O)O
3316	The molecule is a benzanilide deriving from the formal condensation of hexanoyl chloride with aniline. It has a role as a repellent and a nematicide. It is a member of anilides, an aromatic amide and a primary arylamine.	CCCCCCOC1=CC=CC=C1C(=O)NC
7009580	The molecule is a dipeptide containing L-methionine and L-alanine as constituent amino acids. It exists as a zwitterion with a deprotonated carboxyl group and a protonated amino group. It has a role as a metabolite and is derived from L-methionine and L-alanine.	C[C@H](C(=O)[O-])NC(=O)[C@H](CCSC)N
92751	The molecule is a pyrimidine ribonucleoside having 6-carboxyuracil as the nucleobase. It has a role as a human metabolite, an Escherichia coli metabolite, and a mouse metabolite. It is a conjugate acid of an orotate.	C1=C(OC(=O)N=C1)N[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
28241	The molecule is a hydrochloride salt resulting from the reaction of acridine half-mustard with 2 mol eq. of hydrogen chloride. It has a role as a mutagen. It contains an acridine half-mustard(2+).	COC1=C(C=C2C(=C1)N=C(C=C2)NCCCNCCCCl)Cl
3085232	The molecule is an organic chloride salt composed of {diazenediylbis[(4,1-phenylene)(6-methyl-1,3-benzothiazole-2,5-diyl)methylenesulfanediyl]}bis[(dimethylamino)-N,N-dimethylmethaniminium] and chloride ions in a 1:2 ratio. It has a role as a histological dye and a fluorochrome. It is an iminium salt and an organic chloride salt. It contains an alcian yellow cation.	CC1=C(C=C(C=C1)N(C)C)S2(=O)\C3=CC=CC=C3N/2C
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.	CN1[C@@H](CS[C@H]1[C@H]2CSC(=N2)C3=CC=CC=C3O)C(=O)O
5320844	The molecule is a quercetin O-glucoside in which a glucosyl residue is attached at position 7 of quercetin via a beta-glycosidic linkage. It has a role as an antioxidant and a metabolite. It is a beta-D-glucoside, a monosaccharide derivative, a member of flavonols, a tetrahydroxyflavone and a quercetin O-glucoside.	C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
439701	The molecule is a hydroxyindole in which 1H-indole is substituted by a hydroxy group at position 6 and an acetyl group at the nitrogen atom. It has a role as a plant metabolite. It is a member of hydroxyindoles and an N-acylindole.	CC(=O)NC1=CC2=C(C=C1)C(=CN2)O
10343070	The molecule is a 7-hydroxyflavonol substituted by additional hydroxy groups at positions 3', 4' and 5, and prenyl groups at positions 6 and 8. It is isolated from the roots of Dorstenia psilurus and exhibits alpha-glucosidase inhibitory activity. It has a role as a metabolite and an EC 3.2.1.20 (alpha-glucosidase) inhibitor. It is a tetrahydroxyflavone and a 7-hydroxyflavonol.	CC(=CCC1=C(C(=C(C(=C1)O)O)CC=C(C)C)C2=C(C(=O)C3=C(C(=C(C(=C3O2)O)O)CC=C(C)C)O)O)O)C
3081355	The molecule is an indoloquinolizidine alkaloid, characterized by a tricyclic core structure and a chlorine-substituted phenyl moiety. It has a role as an antineoplastic agent and a topoisomerase IV inhibitor. It is an organic heterotricyclic compound, an indole alkaloid, and an aryl chloride. It derives from an indolinegonane.	C[C@@H]1C[C@H]2CC[C@](C1)(C2)NCC3=CC=C(C=C3)NC(=O)C4=CN(N=C4C5=CC(=C(C=C5)Cl)C)CC6=CC=C(C=C6)C
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.	CC(C)C(=O)C1=C(C(=C(C(=C1O)CC=C(C)C)O)CC=C(C)C)O
256420	The molecule is a methoxyflavone that is flavone substituted by methoxy groups at positions 5, 6, 7, 8, 2' and 4'. It has a role as a plant metabolite and an antioxidant. It derives from a flavone.	COC1=C(C=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC)OC
193962	The molecule is a pyrazolopyrimidine in which the pyrazole ring has an ethynyl substituent while the pyrimidine ring has an amino group, 3-bromo-4-methoxymethylphenyl and a substituted 4-cyanophenyl group. It has a role as a Janus kinase inhibitor, a pharmacokinetic enhancer and an HIV-1 reverse transcriptase inhibitor. It is a pyrazolopyrimidine, an aromatic ether, a nitrile and an organobromine compound.	BrC1=C(N=C(N=C1)NC2=CC=C(C=C2)C#N)OC3=CC(=C(C(=C3C)C)C#N)N
131801258	The molecule is an inositol phosphoceramide obtained by formal condensation of the carboxy group of 2-hydroxyhexacosanoic acid with the amino group of phytosphingosine-1-phospho-(1D-myo-inositol). It has a role as a fungal metabolite and a mammalian metabolite. It derives from a phytosphingosine and a myo-inositol. It is a conjugate acid of a N-(2-hydroxyhexacosanoyl)phytosphingosine-1-phospho-(1D-myo-inositol)(1-).	CCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)O
86289131	The molecule is a 1-phosphatidyl-1D-myo-inositol 3,4-bisphosphate in which the phosphatidyl acyl groups at positions 1 and 2 are specified as stearoyl and oleoyl, respectively. It derives from a stearic acid and an oleic acid. It is a conjugate acid of a 1-stearoyl-2-oleoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,4-bisphosphate)(5-).	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)OP(=O)(O)O)OP(=O)(O)O)O)O)OC(=O)CCCCCCC/C=C\CCCCCCCC
16724520	The molecule is an azaarene that contains a methoxy-substituted phenazine skeleton. The system consists of an aza-analogue of naphthalene and a diaza-analogue of anthracene, indicating that it is an organic heterobicyclic molecule. The methoxy groups are found on the terminal phenyl rings.	COC1=C2C=C(C=CC2=NC3=NC=CC(=C13)OC)C
70679036	The molecule is a dipeptide derived from L-lysine and N-acetyl-L-aspartic acid, where the N(6)-position of the lysine residue is linked to an acetyl group. It is a non-proteinogenic L-alpha-amino acid and a L-lysine derivative with roles in peptide synthesis and drug discovery.	C(CCNCC(=O)NCC(=O)NCC(=O)O)C[C@@H](C(=O)O)N
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.	CC[C@H](C[C@@H]1CC[C@H]2CC(=O)[C@@H](C[C@@H]3[C@@H]([C@H](C[C@]4([C@H]3CC([C@@H](C4)C)OC(=O)/C=C(/[C@H](O2)C)/C)C)O1)O[C@@H](C)O)C)C)O[C@@H]5[C@@H](CC(C(CC=C)C(C)C)O5)C
51548329	The molecule is a monocarboxylic acid that is 2-methylprop-2-enoic acid which is substituted at position 3 by a 3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl group. A bicyclic sesquiterpenoid constituent of the essential oil of the Valerian plant. It has a role as a sedative, a GABA modulator, a plant metabolite and a volatile oil component. It is a sesquiterpenoid, a carbobicyclic compound and a monocarboxylic acid. It is a conjugate base of a valerenic acid.	CC1([C@@H](C2=[C@@H]([C@@H](C([C@@H]12C)C(=O)[O-])C=C)C)C3=CC=CC=C3
121225546	The molecule is a galactosylceramide sulfate(1-) having stearoyl as the N-acyl group and a sulfo group at the 3-position on the galactose ring. It is a conjugate base of a 1-(3-O-sulfo-beta-D-galactosyl)-N-stearoylsphingosine.	CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)OS(=O)(=O)[O-])O)[C@@H](/C=C/CCCCCCCCCCCCC)O
21125391	The molecule is a lignan with a dibenzocyclooctadiene skeleton isolated from Kadsura ananosma. It has a role as a metabolite and a plant metabolite. It is an acetate ester, a benzoate ester, an aromatic ether, a lignan, an organic heterotetracyclic compound, and an oxacycle.	C[C@@H]1[C@@H]([C@H](C2=CC3=C(C(=C2C4=C(C(=C(C=C14)OC)OC)OC)OC)OCO3)OC(=O)C5=CC=CC=C5)C
441765	The molecule is an anthocyanin cation consisting of malvidin with two beta-D-glucosyl residues attached to the 3- and 5-hydroxy groups. It is an anthocyanin cation, a beta-D-glucoside and a 5-hydroxyanthocyanin O-beta-D-glucoside. It derives from a malvidin. It is a conjugate acid of a malvidin 3,5-di-O-beta-D-glucoside betaine.	COC1=CC(=CC(=C1O)OC)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
124202403	The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 8,9-epoxy-(5Z,11Z,14Z)-icosatrienoic acid. It is a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It derives from an 8,9-EET. It is a conjugate acid of an 8,9-epoxy-(5Z,11Z,14Z)-icosatrienoyl-CoA(4-).	CCCCC/C=C\C/C=C\CC1C(O1)C/C=C\CCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O)O)O
136165269	The molecule is the organophosphate oxoanion and tricarboxylic acid trianion formed from sarcinapterin by loss of a proton from the phospho group and from each of the three carboxy groups; major microspecies present at pH 7.3. It is an organophosphate oxoanion and a tricarboxylic acid trianion. It is a conjugate base of a sarcinapterin.	CC1=NC2=C(NC(=N2)N)[C@H](C1)[C@@H](CC=C([C@@H]([C@@H](CO[P@](=O)([O-])O[C@@H](C[C@@H](C(=O)[O-])O)O)O)O)O)C(=O)[O-]
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.	CC(=O)CC1=CC2=CC(=CC(=C2C(=O)O1)O)O
357	The molecule is a tetrachlorobenzene that is benzene in which four of the hydrogens are replaced by chlorines. It has a role as an organochlorine pesticide and a non-polar solvent. It is a chlorobenzene and a halogenated aromatic hydrocarbon.	C1=C(Cl)C=C(C(=C1Cl)Cl)Cl
13520	The molecule is a lithium citrate(3-) salt formed by the combination of three lithium cations and one citrate(3-) anion. It has a role as a mood stabilizer and an anticonvulsant. It consists of lithium and a 3-carboxy-2-(carboxymethyl)-2-hydroxypropanoate.	C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[Li+].[Li+].[Li+]
10385447	The molecule is a bis(cinnamic acid) derivative with 3,4-dimethoxyphenyl and 4-hydroxy-3-methoxyphenyl moieties at positions 2 and 3, respectively, on a tricarbonylated alkene backbone. The double bonds have an E-configuration. It has a role as a plant metabolite and an antioxidant. It derives from acrylic and cinnamic acids.	COC1=C(C=CC(=C1)/C=C/C(=O)O)OCO2=C(C=C(C=C2)OC)/C=C/C(=O)O
52921817	The molecule is a very long-chain omega-3 fatty acid that is pentacosanoic acid having six double bonds located at positions 11, 14, 17, 20, 23 and 26 (the 11Z,14Z,17Z,20Z,23Z,26Z-isomer). It is an omega-3 fatty acid and a pentacosahexaenoic acid. It is a conjugate acid of a (11Z,14Z,17Z,20Z,23Z,26Z)-pentacosahexaenoate.	CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCC(=O)O
71464612	The molecule is a tetrapeptide composed of L-proline, L-aspartic acid, L-asparagine, and L-serine residues joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-proline, a L-aspartic acid, a L-asparagine and a L-serine.	C1C[C@@H](N(C1)C(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(=O)N)N)C(=O)N[C@@H](CO)C(=O)O
10368709	The molecule is a pentacyclic triterpenoid isolated from Euphorbia helioscopia. It has a role as a plant metabolite and exhibits anti-inflammatory activity. It is a pentacyclic triterpenoid, a hydroxy monocarboxylic acid and a diol. It derives from a hydride of a lanostane.	C[C@@H](CCC(C)=O)[C@H]1CC[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C.CC(=C)C[C@@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@H](C3(C)C)O)C)C
101602538	The molecule is the 3-O-sulfo derivative of glycochenodeoxycholic acid. It is a steroid sulfate and a bile acid glycine conjugate. It derives from a glycochenodeoxycholic acid. It is a conjugate acid of a sulfoglycochenodeoxycholate(2-) and a sulfoglycochenodeoxycholate anion.	C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)OS(=O)(=O)O)C
158899	The molecule is a hydroxybenzoic acid derived from N-benzoylanthranilic acid with a hydroxy group at the 4-position. It is a hydroxybenzoic acid, an amidobenzoic acid, and a carboxylic acid. It has a role as a human xenobiotic metabolite. It is a conjugate acid of a N-benzoyl-4-hydroxyanthranilate.	C1=CC=C(C=C1)C(=O)NC2=CC(=C(C=C2)O)C(=O)O
44191464	The molecule is a triterpenoid saponin that is oleanolic acid attached to a 3-O-beta-D-glucopyranosyl moiety at the C-3 position. It has been isolated from Olea europaea and is responsible for the bitterness of unprocessed olives. It has a role as a plant metabolite, an anti-inflammatory agent, and an antineoplastic agent. It is a pentacyclic triterpenoid, a monosaccharide derivative, a glycoside, a triterpenoid saponin, and a monocarboxylic acid.	C[C@@]1(CC[C@H]2C(=CC[C@@H]3[C@@]2(CCC[C@]3(C)C(=O)O)C)C1)CCO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
2723628	The molecule is a 1,3-diazinane-2,4,5-trione bearing oxo substituents at positions 2 and 5 and a thioxo group at position 4. It is a thioamide analog of barbituric acid, and forms the core structure for a class of thiosemibarbituric acid derivatives. It has a role as a xenobiotic and a heterocyclic compound. It is a conjugate acid of a thiosemibarbiturate, a thiosemibarbiturate(2-) and a thiosemibarbiturate(1-).	C1C(=S)NC(=O)NC1=O
7257940	The molecule is a dicarboxylic acid dianion obtained from fumaric acid by removal of a proton from each of the carboxylic acid groups. It derives from a fumarate(2-). It is a conjugate base of a mesaconic acid.	C=C(C(=O)[O-])CC(=O)[O-]
441586	The molecule is a trialkylamine that consists of diethylamine having two 3,4-dimethoxyphenyl moieties attached at the nitrogen atom. It is a tertiary amine and a member of dimethoxybenzenes.	CN(CC1=CC(=C(C=C1)OC)OC)CC2=CC(=C(C=C2)OC)OC
18411366	The molecule is an inorganic azide with the formula N3P. It is a linear azide compound with phosphorus at one end. It has a role as an explosive and a propellant.	N=P(N)N
70804	The molecule is an ortho-fused monocyclic carboxylic acid that consists of tetralin bearing a carboxyl group at position 1. It is an ortho-fused bicyclic hydrocarbon and a member of tetralins. It derives from a hydride of a naphthalene and a carboxylic acid.	C1CCC2=C(C1)C=CC(=C2)C(=O)O
71581051	The molecule is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (9Z,12Z,15Z)-eicosatrienoyl-CoA; major species at pH 7.3. It is a polyunsaturated fatty acyl-CoA(4-), a long-chain acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of a (9Z,12Z,15Z)-eicosatrienoyl-CoA.	CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O
74822	The molecule is a very long-chain primary fatty alcohol that is hexacosane in which a hydrogen attached to one of the terminal carbons is replaced by a hydroxy group. It has a role as a plant metabolite. It is a fatty alcohol 26:0 and a very long-chain primary fatty alcohol. It derives from a hydride of a hexacosane.	CCCCCCCCCCCCCCCCCCCCCCCCCCC1O
24850702	The molecule is a pentacyclic triterpenoid that is olean-12-en-28-oic acid substituted by a [(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy group at position 3. It has been isolated from Radix Gentianae Macrophyllae and exhibits anti-inflammatory activity. It has a role as an anti-inflammatory drug, a plant metabolite, and an antineoplastic agent. It is a cinnamate ester, a hydroxy monocarboxylic acid, and a pentacyclic triterpenoid. It derives from an olean-12-en-28-oic acid and a trans-4-coumaric acid.	C[C@@H]1[C@@H](CC[C@@]2([C@H]1CC=C3[C@]2(CC[C@@]4([C@H]3CC(CC4)(C)C)C(=O)O)C)C)OC(=O)/C=C/C5=CC=C(C=C5)O
9543153	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-oxooctanedioic acid. It is a conjugate acid of a 3-oxooctanedioyl-CoA(5-).	CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
156228	The molecule is a dichlorobenzamide resulting from the formal condensation of the carboxy group of 2,2-dimethyl-1,3-dioxolane-4-carboxylic acid with the amino group of 3,4-dichloroaniline. It is an anilide and a dichlorobenzene. It derives from a 3,4-dichloroaniline.	CN(C1=C(Cl)C=C(Cl)C=C1)C(=O)C2C(C2C)C(=O)O
46173753	The molecule is an undecaprenyldiphospho-N-acetylglucosaminyl peptide in which the peptide element is L-alanyl-D-gamma-glutamyl-L-lysyl-D-alanyl-D-alanine. It has a role as a mouse metabolite. It is a conjugate acid of an undecaprenyldiphospho-N-acetylglucosaminyl-L-alanyl-D-gamma-glutaminyl-L-lysyl-D-alanyl-D-alanine(2-).	C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@H](C(=O)O[NH3+])[NH3+])C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)O)C(=O)O)NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)CO)OP(=O)(O)OP(=O)(O)OC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)NC(=O)C
138911135	The molecule is a flavonoid oxoanion resulting from the deprotonation of the hydroxy groups at positions 5 and 7 of the flavonoid moiety of myricetin 3-O-[(6-O-caffeoyl-beta-D-glucosyl)-(1->2)-alpha-L-rhamnoside]. Identified in Fig. S20, peak 2. 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].	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)O)[O-])O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)/C=C/C6=CC=C(C=C6)O)O)O)O)O)O
71366338	The molecule is a L-glutamic acid derivative that contains an azide group. The azide group is connected to the nitrogen of a 3-aminopropanamide group, which is further connected to the gamma-carboxylic acid group of L-glutamic acid. It has a role as a chemical synthon and may have potential applications in bioconjugation and chemical biology.	CCCCC(=O)C(=O)OCCC[N-]=N=[N-]
11160025	The molecule is a member of the classs of octahydronaphthalenes and a sesquiterpene that is 1,2,3,4,4a,5,6,7-octahydronaphthalene which is substituted by an isopropenyl group at position 3 and by methyl groups at positions 4a and 5 (the 3R,4aR,5S- diastereoisomer). It is a member of octahydronaphthalenes, a polycyclic olefin and a sesquiterpene. It is an enantiomer of a (+)-eremophilene.	C[C@H]1CCC=C2[C@@]1(C[C@H](CC2)C(=C)C)C
86289357	The molecule is an amino alcohol that has 2-amino-propane-1-ol in which one of the hydroxyl hydrogens is replaced by a hexadecyl group. It has an S-enantiomer and a positive charge on the nitrogen atom. It is an amino alcohol and an ether derivative.	CCCCCCCCCCCCCCCCO[C@H](CO)[NH3+]
50909834	The molecule is a peptide zwitterion, composed of L-alanyl, gamma-D-glutamyl, and meso-diaminopimelic acid residues in a linear sequence. It is obtained through the deprotonation of the carboxy groups and protonation of both amino groups, resulting in major species at neutral pH. It is a conjugate base of a L-Ala-gamma-D-Glu-meso-Dap-D-Ala molecule.	C[C@@H](C(=O)N[C@H](CCC(=O)N[C@H](CCC[C@@H](C(=O)[O-])[NH3+])C(=O)N[C@H](C)C(=O)[O-])C(=O)[O-])[NH3+]
86289946	The molecule is a polycationic compound with multiple primary and secondary amino groups. It is derived from polyamine chains and can participate in various biological roles, such as DNA stabilization and enzyme regulation. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a polyamine.	C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1[NH3+])O)O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)[NH3+])O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)[NH3+])O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)[NH3+])O
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.	CCCCCCCCC/C=C\CCCCCCCC(=O)OC(CCCC(=O)O)CCCCCCCCCCC
45480577	The molecule is a branched amino tetrasaccharide comprising an N-acetyl-D-glucosamine residue, a D-glucose residue and two L-glycero-D-manno-heptose residues, with linkages as shown.	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@@H]([C@H](O[C@@H]2O[C@@H]3[C@@H]([C@H](O[C@H]([C@H]3O)CO)O)O)O)C)O)CO)O)O)CO)O
92746	The molecule is a cholestanoid that is brassicasterol in which the cyclopropane ring at positions 26 and 27 has been replaced by a methylidene group. It has a role as a plant metabolite. It is a 3beta-sterol, a cholestanoid, and a 14alpha-methyl steroid. It derives from a hydride of a 5alpha-cholestane.	C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C
11693711	The molecule is a member of the class of pyrazoles that is pyrazolone substituted by a (trifluoromethoxy)phenyl group and a methylsulfonyl group at positions 2 and 3, respectively, and a methyl group at position 1. It is a carboxamide resulting from the formal condensation of the carboxy group of one of the two carboxy groups of the parent phenylacetone with the amino group of the parent pyrazolone. It has a role as a herbicide, an agrochemical, and an EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor. It is a member of pyrazoles, a sulfone, a methyl ether, an acetophenone, and an organic trifluoroborate compound.	CS(=O)(=O)C1=C(C=CC(=C1)C(F)(F)F)C(=O)C2=CN(N(C2)C)C
25202130	The molecule is an organophosphate oxoanion consisting of a lipid A core containing two 3-deoxy-D-manno-octulosonic acid (KDO) residues, dodecanoate and tetradecanoate ester-groups, phospho-mono-D-6-deoxy-talose, and a protonated amine group. It is a conjugate base of a beta-L-Ara4N-(KDO)2-lipid IVA.	CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)([O-])[O-])CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O)O[C@@]3(C[C@H]([C@H]([C@H](O3)[C@@H](CO)O)O)O)C(=O)[O-])C(=O)[O-])OC[C@@H]4[C@H]([C@@H]([C@H]([C@H](O4)OP(=O)([O-])[O-])NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O[C@@H]5[C@@H]([C@H]([C@H](CO5)[NH3+])O)O[C@H]6[C@@H]([C@H]([C@H](CO6)[NH3+])O)O
45266521	The molecule is a hydroxy monocarboxylic acid bearing a benzyl and a N-methylindol-3-yl group. It is a stereoisomer of a 3-(5-benzyloxyindol-3-yl)lactic acid. The molecular structure features a chiral center.	C([C@H](C(=O)O)O)C1=CC2=C(C=C1OCC3=CC=CC=C3)C=CN2
59768	The molecule is a methyl 3-{4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoate that has R configuration. The drug esmolol is a racemate comprising equimolar amounts of (R)- and (S)-esmolol. While the S enantiomer possesses all of the heart rate control, both the R and the S enantiomer contribute to lowering blood pressure. It is an enantiomer of a (S)-esmolol.	CC(C)NCC(COC1=CC=C(C=C1)CC(=O)OC)O
2097	The molecule is a 2-arylpropionic acid carrying a phenyl group at position 2 and an allylamine group at the para position. It has a role as a human xenobiotic metabolite and an anti-inflammatory agent. It derives from a phenylacetic acid and an allylamine. It is a conjugate acid of a 2-arylpropionate.	CC1=CC=C(C=C1)NC(C=C(C)C)C(=O)O
86290135	The molecule is a nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of 2''-O-acetyl-ADP-D-ribose; major species at pH 7.3. It is a conjugate base of a 2''-O-acetyl-ADP-D-ribose.	CC(=O)O[C@@H]1[C@@H]([C@H](OC1O)COP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O)O
6475988	The molecule is a benzoate ester obtained by the formal condensation of the hydroxy group of 5-(8-hydroxyundecyl)benzene-1,3-diol with 4,6-dihydroxy benzoic acid, which is also substituted by a 3-hydroxypropyl group at position 2. It is a member of resorcinols, a benzoate ester, and a secondary alcohol. It has a role as a metabolite and has been isolated from several fungi.	CCC[C@H](CCCCCCCC1=C(C(=CC(=C1)O)O)C(=O)O[C@H](CCC)CCCCCCCC2=CC(=CC(=C2)O)C=C(CC)CCCCC)O
25244549	The molecule is a phenolate anion that is the conjugate base of desmethylxanthohumol, obtained by deprotonation of the 1-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a desmethylxanthohumol.	CC(=CCC1=C(C(=C(C=C1O)OC)C(=O)/C=C/C2=CC=C(C=C2)O)[O-])C
23725625	The molecule is a fluoroarene compound containing a five-membered ring, a piperidine ring, an N-acylurea, and a 1,2,5-thiadiazole. It is an organofluorine compound that has a role as a protein kinase inhibitor, potentially useful in the treatment of cancer and other diseases related to unregulated kinase activity.	C1CC1C(=O)NCC2CN(C2)C(=O)C3=CC(=C(C=C3)OCC4=NC5=C(C=CC=C5C4=O)N)F
65478	The molecule is a sodium salt of dexamethasone phosphate, a steroid phosphate oxoanion obtained by deprotonation of the phosphate OH groups. It is used as an anti-inflammatory and immunosuppressive agent. It is a conjugate base of dexamethasone phosphate and a sodium organooxophosphate salt.	C[C@]12C=C(C)C[C@@H](C1C[C@@H]3[C@@H]2[C@@](CC3=O)(C(=O)COP(=O)([O-])[O-])[C@H](C)O)O.[Na+].[Na+]
11234718	The molecule is a dipeptide composed of L-proline and L-tyrosine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-proline and a L-tyrosine.	CC(C)C[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)O)N
5282869	The molecule is the (S)-enantiomer of a hydroperoxy polyunsaturated fatty acid that derives from an eicosadienoic acid. It is a conjugate acid of a hydroperoxy fatty acid anion. It is an enantiomer of the (R)-enantiomer of the same hydroperoxy polyunsaturated fatty acid.	CCCCC[C@@H](/C=C/C=C\CCCCCCCCCC(=O)O)OO
5281635	The molecule is a member of the class of xanthones that is 9H-xanthene-9-one substituted by hydroxy groups at positions 1, 3, 6, and 7. It is an organic compound derived from xanthones and a natural product found in various plants. It has a role as a metabolite, an antioxidant, and a radical scavenger. It is a member of xanthones, a polyphenol, and a tetrol, and it derives from a xanthone.	C1=CC(=C2C(=C1)OC3=C(C2=O)C(=CC(=C3)O)O)O
5281604	The molecule is a monomethoxyflavone that is quercetin methylated at position O-6. It has a role as a metabolite, an antioxidant, and a plant metabolite. It is a tetrahydroxyflavone and a monomethoxyflavone. It derives from a quercetin.	COC1=CC(=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O
440216	The molecule is a substituted L-alpha-amino acid that is L-alanine in which the methyl group is replaced by a 2-chloroallyl group. It has a role as a protein synthesis inhibitor and an antimetabolite. It is a non-proteinogenic L-alpha-amino acid and an L-alanine derivative.	C=C(C[C@@H](C(=O)O)N)Cl
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+).	CCN(CC)C1=CC=C(C=C1)C(=C2C=CC(=[NH+](CC)CC)C=C2)C3=CC4=C(C=C3)C(=O)C=C4N.[Cl-]
14228	The molecule is an octanoate ester resulting from the formal condensation of the carboxy group of octanoic acid with the hydroxy group of hexan-1-ol. It has a role as a plasticizer, solvent, and a lubricant. It is an alkyl ester and a carboxylic ester. It derives from a hexan-1-ol.	CCCCCCCC(=O)OCCCCC
441284	The molecule is an ergoline alkaloid and a tetracyclic compound that consists of a hexahydroindolo[4,3-fg]quinoline moiety fused to a piperidine ring at positions 9 and 6. It is a structural precursor for hallucinogenic and psychoactive drugs like LSD and a precursor to various ergoline derivatives used as pharmaceuticals. It is an organic heterotetracyclic compound and an alkaloid. It derives from a hydride of an ergoline.	CN1[C@H](C=C2[C@]1(CC3=CNC4=CC=CC2=C34)C)C5=CC=CC=C5
10410732	The molecule is a ketone that is 1-phenylpropan-2-one bearing additional phenyl, amino and sulfo groups at positions 1, 1 and 2 respectively on the phenyl moiety. It has a role as an alpha-adrenergic agonist, and a vasoconstrictor agent. It is a monocyclic ketone, an aromatic sulfate, and a sulfonate ester.	C[C@H]1CC[C@@H]([C@@H]2[C@H]1CCC(=C2)C3=C(C(=O)C(=CC3=O)O)NCCS(=O)(=O)O)C
91850697	The molecule is an amino trisaccharide consisting of beta-D-mannose, beta-D-2-acetamido-2-deoxyglucose and alpha-D-2-acetamido-2-deoxyglucose residues joined by sequential (1->4)-linkages. It is an amino sugar and a trisaccharide derivative.	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@H](O[C@H]2O)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)NC(=O)C)O
231352	The molecule is 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.	C[C@H]1C[C@H]2[C@@H]3CC(=O)[C@@]([C@]3(C[C@@H]([C@@H]2[C@@]4(C1=CC(=O)CC4)C)O)C)(C(=O)COC(=O)C)O
5775	The molecule is a member of the class of diphenylethers that is 4-amino-1-ethyl-2-methoxybenzene in which the amino group is substituted by a 5,5-dimethyl-2-pyrimidin-2-ylhydrazinyl group. It is a member of diphenylethers and a member of pyrimidin-2-ylhydrazines. It derives from an anisole and a 4-ethylphenol. It is a tautomer of a (4-amino-6,6-dimethyl-5H-1,3,5-triazin-2-ylamino)benzene.	C1=CC(=CC(=C1)O)N(CC2=CC=C(C=C2)C)CC3=NCCN3
16667369	The molecule is a UDP-N-acetylglucosamine, which is an important component in the biosynthesis of glycoproteins and glycolipids. It has a role in cellular metabolism and is essential for the formation of glycosidic linkages in various biomolecules.	C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)O)O)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)ON
70679218	The molecule is a triterpenoid obtained by methylation at positions 3 and 20 of C30-botryococcene with concomitant double bond migration. It has a role as a metabolite. It derives from a C30 botryococcene.	C[C@@H](C(CC/C=C(\C)/CCC(C)C(=C)C)C=)/C=C/[C@](C)(CC/C=C(\C)/CCC=C(C)C)C=C
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 hexadecanoyl respectively. It derives from a hexadecanoic acid. It is a conjugate acid of a 1-(1Z-octadecenyl)-sn-glycero-3-phospho-(N-hexadecanoyl)ethanolamine(1-).	CCCCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OCCNC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)O
71298138	The molecule is an aminotetrasaccharide consisting of 2-acetamido-beta-D-glucopyranose, 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.	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@H](O[C@@H]([C@@H]2O)O[C@@H]3[C@H]([C@@H](O[C@H]([C@H]3O)CO)O[C@H]4[C@H]([C@H]([C@H](O[C@@H]([C@@H]4O)CO)NC(=O)C)O)CO)CO)O)CO)O)CO)O]NC(=O)C
23314576	The molecule is a straight-chain saturated fatty acid anion that is the conjugate base of tricosanoic acid, arising from deprotonation of the carboxylic acid group. It is a long-chain fatty acid anion, a straight-chain saturated fatty acid anion, and a conjugate base of a tricosanoic acid.	CCCCCCCCCCCCCCCCCCCCCCCCC(=O)[O-]
3246373	The molecule is an organic chloride salt composed of 1-carboxy-7-(dimethylamino)-3,4-dihydroxyphenoxazin-5-ium and chloride ions in a 1:1 ratio. A histological dye used in solution with an iron alum mordant as a hematoxylin substitute in the H&E stain. It has a role as a fluorochrome and a histological dye. It contains a gallocyanin(1+).	CN(C)C1=CC2=C(C=C1)[NH+]=C3C(=CC(=O)C(=C3O2)O)C(=O)O.[Cl-]
1355	The molecule is an N-arylpiperazine that is piperazine substituted by a 4-chlorophenyl group at position 1. It has a role as a serotonergic agonist, a xenobiotic, and an environmental contaminant. It is a member of monochlorobenzenes and a N-arylpiperazine.	C1CN(CCN1)C2=CC(=CC=C2)Cl
135883865	The molecule is a polypeptide containing a (4-arsonophenyl)diazenyl group at the 3-position on the tyrosine phenyl ring. It is a monoazo compound, a polypeptide, and an organoarsenic compound with an acylnitrogen bond, carboxamide linkages, and an isocyanate functional group.	CC(=O)N[C@@H](CC1=CC(=C(C=C1)O)N=NC2=CC=C(C=C2)[As](=O)(O)O)C(=O)NN(C(=O)NCC(=O)NCC(=O)O)C(C)(C)C
119058194	The molecule is a hydroperoxy fatty acid that is (6E,8Z,10E)-icosatrienoic acid in which the hydroperoxy group is located at position 12S. It has a role as a human xenobiotic metabolite and a mouse metabolite. It is a conjugate acid of a (12S)-hydroperoxy-(6E,8Z,10E)-icosatrienoate.	CCCC[C@H](C/C=C/C=C\C[C@H]1[C@H](O1)/C=C/[C@@](CCCC(=O)O)(OO)C)C
91826582	The molecule is a lipid A derivative in which the phospho group at the anomeric carbon is esterified with a 4-amino-4-deoxy-beta-L-arabinopyranosyl group. It is a conjugate acid of a lipid IIA(3-) and a lipid IIA(2-).	CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)O)CO[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)OP(=O)(O)O)OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O
108185	The molecule is a biphenylyltetrazole derivative with a 4-chloro-2-butyl-5-carboxyimidazol-1-ylmethyl group at the 1-position. It has a role as an antihypertensive agent, an angiotensin receptor antagonist, an endothelin receptor antagonist, and an anti-arrhythmia drug. It is a member of imidazoles, biphenylyltetrazole, and a monocarboxylic acid. It is a conjugate acid of a losartan(1-).	CCCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C(=O)O)Cl
9546817	The molecule is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and (5Z,8Z,11Z,14Z)-icosatetraenoyl (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-palmitoyl-2-arachidonoyl-sn-glycero-3-phosphoethanolamine zwitterion.	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
447123	The molecule is a glutathione S-transferase substrate and an S-substituted glutathione. It is involved in benzene metabolism and has a role as a human metabolite and a mouse metabolite. It is a thiol and a hydroxymethyl compound. It is a conjugate acid of a glutathione(1-).	C(CC(=O)N[C@@H](CSCO)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
10355545	The molecule is a member of the class of benzofurans that is 1-benzofuran substituted by a 2,4-dihydroxyphenyl group at position 2 and a prop-1-en-1-yl group at position 5. It is a lignan derivative isolated from the roots of Krameria lappacea. It has a role as an anti-inflammatory agent, a cyclooxygenase 1 inhibitor, a cyclooxygenase 2 inhibitor, a NF-kappaB inhibitor, and a plant metabolite. It is a member of benzofurans and a member of phenols.	C/C=C/C1=CC2=C(C=C1)OC(=C2)C3=CC(=C(C=C3)O)O
69867	The molecule is a monocarboxylic acid that is indole substituted at position 3 by a carboxy group. It has a role as a plant metabolite and a bacterial metabolite. It is a member of indoles and a monocarboxylic acid.	C1=CC=C2C(=C1)C(=CN2)C(=O)O
641012	The molecule is a butane-1,2-diol of R-configuration. It is an enantiomer of a (S)-butane-1,2-diol. It derives from a hydride of a butane.	CC[C@H](CO)O
487	The molecule is a dicarboxylic acid that is malonic acid in which one of the methylene hydrogens has been replaced by a methyl group. It has a role as a human metabolite and a mouse metabolite. It is a conjugate acid of a methylmalonate(1-) and a conjugate base of a methylmalonic acid.	CC(C(=O)O)C(=O)O
91851496	The molecule is a disaccharide consisting of alpha-D-galactopyranose and D-xylopyranose residues joined in sequence by a (1->4) glycosidic bond. It derives from a D-xylopyranose and an alpha-D-galactose.	C1[C@H]([C@H]([C@@H]([C@@H](O1)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O
10290858	The molecule is a beta-alanine derivative that is propionic acid bearing a ureido group at position 3. It has a role as a metabolite and a mouse metabolite. It derives from a propionic acid. It is a conjugate acid of a N-carbamoyl-beta-alaninate.	C(C(=O)O)(C(=O)O)NC(=O)N
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.	C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@H]3[C@@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O
14152391	The molecule is a nucleotide-(amino alcohol) that is the N-dimethyl derivative of CDP-ethanolamine. It is a member of phosphocholines and a member of nucleotide-(amino alcohol)s. It derives from a CDP-ethanolamine. It is a conjugate acid of a CDP-N,N-dimethylethanolamine(1-).	C[N+](C)(C)CCOP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O
53477673	The molecule is a hydrate of cobalt chloride containing cobalt (in the +3 oxidation state), chloride, and ammonia moieties in the ratio 1:3:6. It has a role as a strong ligand. It contains a cobalt trichloride.	N.N.N.N.N.N.[Co+3].[Cl-].[Cl-].[Cl-]
122164838	The molecule is a phenyl sulfate oxoanion that is the conjugate base of methyl 4-hydroxybenzoate sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a methyl 4-hydroxybenzoate sulfate.	COC(=O)C1=CC=C(C=C1)OS(=O)(=O)[O-]
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 can form a 2-(chloromethyl)pyridinium species when in the presence of chloride anions.	C1=CC=NC(=C1)C[CH2+]Cl.Cl
11148	The molecule is a triacyl-sn-glycerol in which the acyl groups at 1 and 3 positions are specified as hexadecanoyl, while the acyl group at the 2 position is specified as tetradecanoyl. It has a role as a human blood serum metabolite. It is a triacylglycerol 46:0 and a triacyl-sn-glycerol. It derives from a tetradecanoic acid and a hexadecanoic acid.	CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCC
76958645	The molecule is a highly functionalized macrolide that exhibits antifungal and antitumour activities. It has a role as a metabolite, an equal substitution for oligomycin and exhibits EC 3.6.3.14 (H(+)-transporting two-sector ATPase) inhibitor activity. It is an 18-membered macrolide, a secondary alcohol, a primary alcohol, a tertiary alcohol, a cyclic ketone, and a lactol. It is derived from a polyketide.	CC[C@@H]\\1CC[C@H]2[C@H]([C@H](C[C@@H](O2)C[C@@H]([C@@H](C(=O)[C@H](C[C@@H](C(=O)[C@H]([C@H]([C@@H](C/C=C/C=C1)C)O)C)C)O)C)OC(=O)/C=C/[C@@H]([C@H]([C@@H]([C@@H]([C@@H](C(=O)C)C)C)O)C)C)O)CO")
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.	CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C(=CC(=C1)C(=O)O)OC)O)/C)/C)/C)/C)/C)/C)C
129626798	The molecule is a 2-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as (9S,11R)-epidioxy-(15S)-hydroxy-(5Z,13E)-prostadienoyl. It has a role as a human xenobiotic metabolite and a mouse metabolite. It is a 2-acyl-sn-glycero-3-phosphoethanolamine, a prostanoid and a secondary allylic alcohol. It derives from a prostaglandin H2. It is a tautomer of a 2-[(9S,11R)-epidioxy-(15S)-hydroxy-(5Z,13E)-prostadienoyl]-sn-glycero-3-phosphoethanolamine zwitterion.	CCCCC[C@@H](/C=C/[C@H]1[C@H]2C[C@@H]([C@@H]1C/C=C\CCCC(=O)O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C)OO2)O
71420	The molecule is a hydrochloride salt of a monocarboxylic acid amide that is the methylamide of 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylbutanoic acid. It has a role as a drug metabolite. It is a member of piperidines, a tertiary alcohol, a monocarboxylic acid amide and a member of monochlorobenzenes.	C[C@H]1C[C@@H]2Cc3c(ccc(c3O)CN(C)C(=O)CCCCC(=O)O)C[C@H]2C1.Cl
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.	CC1=C(C(=C(C=C1O)OC)O)CC=C(\C)/CCC=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C
6921809	The molecule is the L-enantiomer of tryptophanamide, an amino acid amide derived from L-tryptophan. It has a role as a human metabolite. It is an amino acid amide and a tryptophan derivative. It is a conjugate base of a L-tryptophanamide(1+).	C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)N)[NH3+]
91857703	The molecule is an amino pentasaccharide in which a galactose residue is linked beta(1->3) to the residue at the reducing end of a linear chain of two galactose residues, one N-acetylglucosamine residue and one N-acetylgalactosamine residue, sequentially linked alpha(1->4), beta(1->4) and beta(1->6). It is an amino pentasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.	CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)(O)O)(C(=O)O)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5O)NC(=O)C)OC[C@@H]6[C@@H]([C@@H]([C@H]([C@H](O6)O)NC(=O)C)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O)O)CO)CO)O)CO)O)O)O)O
11053	The molecule is a naturally occurring furanocoumarin with photoactivated properties. It belongs to the psoralens, a family of linear furocoumarins. It is an active ingredient in many sunscreens and is used to treat vitiligo and psoriasis through light therapy or sun therapy. It has a role as a dermatologic drug, a photosensitizer, a phototoxic agent, and a plant metabolite.	C1=CC=C2C(=C1)C(=CN2)C3=C(C(=C(N3)O)C4=C5C=CC=CC5=NC4=O)N6C(=O)CCC6=O
45266885	The molecule is a quaternary ammonium salt obtained by formal methylation of the tertiary amino function of triethylamine by 4-diphenylacetoxy. It has a role as a cholinergic antagonist and a muscarinic antagonist. It is a quaternary ammonium ion and an organic cation derived from triethylamine and diphenylacetic acid.	C[N+](C)(C)CCOC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2
53239770	The molecule is a branched amino tetrasaccharide comprising N-acetyl-beta-D-glucosamine at the reducing end with a N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl moiety attached at the 4-position. It has a role as an epitope.	C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@H]3[C@H]([C@H](OC([C@@H]3O)O)CO)O)CO)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)NC(=0)C)O)O)O
11988287	The molecule is a dicarboxylic acid dianion that is the conjugate base of galactarate(1-). It has a role as a human metabolite. It is a galactaric acid anion and a dicarboxylic acid dianion. It is a conjugate base of a galactarate(1-).	[C@@H]([C@@H]([C@H](C(=O)[O-])O)O)([C@H](C(=O)[O-])O)[O-]
135563767	The molecule is a dinucleotide containing guanosine and adenosine, having a 3' to 5' phosphate ester linkage with a 5'-terminal hydroxyl group. It is an adenyl ribonucleotide and a guanyl ribonucleotide, major species at pH 7.3.	C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])[O-])O[C@@H]4[C@@H]([C@@H]([C@H](O4)N5C=NC6=C5N=C(NC6=O)N)O)O)O)N
4108	The molecule is a hydrochloride obtained by combining methoctramine with four molar equivalents of hydrochloric acid. It has a role as a muscarinic antagonist. It contains a methoctramine(4+).	COC1=CC=CC=C1CNCCCCCCNCCCCCCCCNCCCCCCNCC2=CC=CC=C2OC
13801083	The molecule is a hydroxy fatty acid that is the (8E,10S)-stereoisomer of 10-hydroxy-8-octadecenoic acid. It is a hydroxy fatty acid, a long-chain fatty acid, an unsaturated fatty acid, and a secondary alcohol, deriving from an oleic acid. It is a conjugate acid of a (8E,10S)-10-hydroxy-8-octadecenoate.	CCCCCCCC[C@@H](/C=C/CCCCCCCC(=O)O)O
5095	The molecule is an indole that is obtained by cyclization of N-(3-aminopropyl)diethanolamine with cyclohexanone. It has a role as a serotonin receptor antagonist and a histamine receptor antagonist. It is a member of indoles and a member of diethanolamines. It derives from a cyclohexanone and an N-(3-aminopropyl)diethanolamine.	CN(C)CCC\C1=C\NC2=CC=CC=C12
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 an enone, a fatty acid ester, a germacranolide and a tertiary alpha-hydroxy ketone. It derives from an isovaleric acid.	C[C@@H]/1C[C@@H]2[C@@H]([C@@H]([C@H]([C@](C(=O)/C=C1)(C)O)O)OC(=O)CC(C)C)C(=C)C(=O)O2
9727	The molecule is a secondary amino compound that is tyramine in which the hydrogen of the phenolic hydroxy group has been replaced by a methyl group. It has a role as a metabolite. It is a secondary amino compound and an aromatic ether. It derives from a 4-methoxyphenylethylamine, a N-methyltyramine and a tyramine.	CNCCC1=CC(=C(C=C1)O)O
25128979	The molecule is a cationic fluorescent dye derived from xanthene and an organic sulfate. It has a role as a fluorochrome and a fluorescent probe. The molecule contains a sulfonate group and a xanthene dye with a rhodamine moiety.	C1=CC(=C(C=C1C(=O)O)C2=C3C=CC(=N)C(=C3OC4=C2C=CC(=C4S(=O)(=O)[O-])N)S(=O)(=O)[O-])C(=O)O
6419961	The molecule is a hydrochloride salt of the (1S,2R)-enantiomer of tranylcypromine, which is a 2-phenylcyclopropan-1-amine. It is a conjugate base of a (1S,2R)-tranylcypromine(1+). It is an enantiomer of a (1R,2S)-tranylcypromine hydrochloride.	C1[C@@H]([C@H]1[NH3+])C2=CC=CC=C2.Cl
7249	The molecule is a cresol that consists of toluene substituted by a hydroxy group at position 3 and a methyl group at position 4. It is a member of the cresol family and has a role as a solvent and an intermediate in the production of various chemicals and pharmaceuticals.	CC1=C(C(=CC=C1)C)O
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-).	C[C@H]1[C@H]2C(=O)C[C@]3([C@@](O2)([C@H]([C@H](O3)C)C(=O)O)O[C@@H]1[C@H](C)/C=C(\C)/C=C/C(=C\4/C(=O)CNC4=O)/O)C
30082	The molecule is an organic sodium salt that is the disodium salt of the azo dye remazole orange-3R. It has a role as a dye. It is an organosulfonate oxoanion, an azo compound, and a sulfone. It contains a remazole orange-3R(2-).	CC(=O)NC1=CC2=C(C(=C(C=C2C=C1)S(=O)(=O)[O-])N=NC3=CC=C(C=C3)S(=O)(=O)CCOS(=O)(=O)[O-])O
25203316	The molecule is a conjugate base of a bile acid glycine conjugate derived from lithocholic acid. It has a role as a human metabolite and an endogenous modulator of GABAA receptors. It is an N-acylglycine and a cholanic acid conjugate anion. It is a conjugate base of a glycolithocholic acid.	C[C@H](CCC(=O)NCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
57328746	The molecule is a serine derivative that is L-serine in which the hydroxyl hydrogen is replaced by a ureido group. It has a role as a metabolite. It is a member of ureas, an L-serine derivative, and an L-alpha-amino acid. It is a tautomer of an O-ureido-L-serine zwitterion.	C([C@@H](C(=O)O)N)ONC(=O)N
86290186	The molecule is a 2-monolysocardiolipin(2-) obtained by deprotonation of the phosphate OH groups of 1,1'-dilinoleoyl-2-oleoyl monolysocardiolipin; major species at pH 7.3. It is a conjugate base of a 1,1'-dilinoleoyl-2-oleoyl monolysocardiolipin.	CCCCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)([O-])OCC(COP(=O)([O-])OC[C@@H](COC(=O)CCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)O
33005	The molecule is an organic calcium salt consisting of calcium and oxalate ions in a 1:2 ratio. It has a role as a chelating agent, an anti-nutrient, and a calcium oxalate urolithiasis treatment. It is an oxalate salt and an organic calcium salt. It contains an oxalate(2-).	C(=O)(C(=O)[O-])[O-].[Ca+2]
6568	The molecule is a secondary alcohol that is pentane substituted at position 2 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.	CC(C)CO
1570	The molecule is a sulfur-containing aromatic compound having a pyridine core with an oxo substituent at one carbons and a thiol substituent at another. It is a member of the class of thiopyridines and has a role as a metabolite. It is an aromatic heteromonocyclic compound and a derivative of pyridine N-oxide.	O=S1C=CC=CC1[N+](O)([O-])
11966110	The molecule is a trans-2-decenoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-2-decenoic 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-dec-2-enoic acid. It is a conjugate acid of a trans-2-decenoyl-CoA(4-).	CCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
45480555	The molecule is a carboxylic acid anion derivative of a semi-synthetic parenteral cephalosporin with a tetrazolyl moiety that confers beta-lactamase resistance. It has a role as an antibacterial drug and is a conjugate base of the parent compound.	CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H]3C(C3)C(=O)[O-])SC1)C(=O)NCC4=CC=CC=C4
10494	The molecule is a monocarboxylic acid anion that is the conjugate base of oleanolic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a plant metabolite. It is a conjugate base of an oleanolic acid.	C[C@]12CC[C@@H]([C@@]([C@H]1CC=C3[C@]2(CC[C@@]4([C@H]3[C@@H](C(CC4)(C)C)O)C(=O)O)C)C)(C)CO
72715771	The molecule is an organic anion obtained by deprotonation of the carboxy and one of the hydroxy groups as well as protonation of the amino group of A41030A; major species at pH 7.3. It is a conjugate base of an A41030A.	C[C@@H]1[C@H]([C@H]2[C@@H]([C@H]([C@@H](O2)OC3=C(C(=C(C(=C3)O)C(=O)[O-])S(=O)(=O)[O-])C(=O)O)[C@H]4O[C@H]5[C@H]([C@@H]([C@H]([C@H]5Cl)Cl)OC4=C1C(=O)[O-])[NH3+])O
40565475	The molecule is a conjugate base of a 13,14-dihydro-15-oxoprostaglandin E1. It has a role as a human xenobiotic metabolite. It derives from a prostaglandin E1. It is a conjugate base of a 13,14-dihydro-15-oxoprostaglandin E1(1-).	CCCCCC(=O)CC[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCC(=O)[O-])O
252379	The molecule is a 3-oxo Delta(4)-steroid that is testosterone which is substituted by a hydroxy group at positions 19. It has a role as a mouse metabolite. It is a 19-hydroxy steroid, a 3-oxo-Delta(4) steroid and a 17beta-hydroxy steroid. It derives from a testosterone.	C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3C[C@H](C4=O)O)CO
7058055	The molecule is a nucleoside triphosphate(3-) obtained by the loss of a proton from the triphosphate group of ATP. It has a role as a human metabolite, a fundamental metabolite, and a cofactor. It is a conjugate base of ATP.	C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])[O-])O)O)N
52923860	The molecule is a phosphatidylcholine O-40:2 in which the alkyl and acyl groups at positions 1 and 2 are eicosyl 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.	CCCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC
94204	The molecule is a pentacyclic triterpenoid, a 3beta-sterol and a member of phytosterols. It has a role as a plant metabolite. It derives from a hydride of a lanostane.	C[C@H](CC[C@@H](C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)C[C@H](CCC5)C)C)C
71296178	The molecule is a branched amino decasaccharide consisting of a linear sequence of N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, beta-D-galactosyl and N-acetyl-beta-D-glucosaminyl residues linked respectively (2->3), (1->4), (1->3), (1->4), (1->3) and (1->4), to each N-acetyl-beta-D-glucosaminyl residue of which is linked (1->3) an alpha-L-fucosyl residue. It has a role as an epitope. It is an amino decasaccharide and a glucosamine oligosaccharide.	C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O[C@H]5[C@H]([C@H](O[C@H]([C@@H]5O)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O[C@H]7[C@H]([C@@H]([C@@H]([C@@H](O7)C)O)O)O)NC(=O)C)O)CO)CO)O)CO)O)O)O
71668261	The molecule is a dichlorobenzene derivative that is used in the form of its trifenate salt for treatment of chronic obstructive pulmonary disease. It has a role as a beta-adrenergic agonist and a bronchodilator agent. It is an ether, a secondary amino compound, a member of benzyl alcohols, a member of phenols and a dichlorobenzene. It is a conjugate base of a vilanterol(1+).	C[C@H](C1=CC(=C(C=C1)OCCO)O[C@@H]2[C@@H](CCOC2=O)[NH2+])[C@H]3CCCC[C@@H]3F
118797956	The molecule is an L-arginyl ester obtained by formal condensation of the alpha-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-arginyl ester and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate.	C(C(CN=C(N)N)N)C[C@@H](C(=O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N2C=NC3=C(N=CN=C32)N)COP(=O)(O)O)N
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-).	C[C@H]1/C=C/C=C(\C(=O)NC2=CC(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)O)C)C)O)O)/C
67550006	The molecule is a brassinosteroid that is castasterone carrying an additional hydroxy substituent at position 26. It has a role as a plant metabolite. It is a brassinosteroid, a 22-hydroxy steroid, a 23-hydroxy steroid, a 2alpha-hydroxy steroid, a 3alpha-hydroxy steroid, a 6-oxo steroid and a 26-hydroxy steroid. It derives from a castasterone.	C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2COC(=O)[C@@H]4[C@@]3(C[C@H]([C@H](C4)O)O)C)C)[C@H]([C@@H]([C@@H](C)C(C)CO)O)O
6971029	The molecule is a zwitterionic form of L-kynurenine, having an anionic carboxy group and a protonated amino group; major species at pH 7.3. It is a tautomer of a L-kynurenine.	C1=CC(=C(C(=C1)N)C(=O)C[C@@H](C(=O)[O-])[NH3+]
45266513	The molecule is a flavanone that is chrome-substituted by a hydroxy group at position 5, a methoxy group at position 7, and geminal methyl groups at position 2. It has a role as an antioxidative stress agent, an anti-inflammatory agent, an apoptosis inducer, and a plant metabolite. It is a member of chromones, a flavanone, and a tertiary alcohol. It derives from a 5-hydroxychromone.	CC(=CCC1=C(C=C2C(=C1O)C(=O)C(=CO2)C3=C(C=C(C=C3)O)O)OC)C
1058	The molecule is a monovalent inorganic anion obtained by removal of one proton from diphosphoric acid. It is a diphosphate ion and a monovalent inorganic anion. It is a conjugate base of a diphosphoric acid. It is a conjugate acid of a diphosphate(2-).	OP(=O)([O-])OP(=O)(O)[O-]
24778759	The molecule is a phosphatidylcholine 34:2 in which the acyl groups specified at positions 1 and 2 are (9Z)-tetradec-9-enoyl and (9Z)-octadec-9-enoyl respectively. It derives from a (9Z)-tetradec-9-enoic acid and a (9Z)-octadec-9-enoic acid.	CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
72551546	The molecule is a single-stranded DNA oligonucleotide comprised of nine deoxyadenosine, eight thymidine, two deoxycytidine and two deoxyguanidine 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.	CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O[C@H]3C[C@@H](O[C@@H]3COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O[C@H]5C[C@@H](O[C@@H]5COP(=O)(O)O[C@H]6C[C@@H](O[C@@H]6COP(=O)(O)O[C@H]7C[C@@H](O[C@@H]7COP(=O)(O)O[C@H]8C[C@@H](O[C@@H]8COP(=O)(O)O[C@H]9C[C@@H](O[C@@H]9COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1CO)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C(N=CN=C21)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=CC(=NC1=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C(N=CN=C21)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C(N=CN=C21)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=CC(=NC1=O)N)O
23668197	The molecule is an inorganic sodium salt consisting of sodium cation and chlorite anion. It has a role as an oxidizing agent and a disinfectant. It contains a chlorite.	[O-]Cl(=O)[O-].[Na+]
213031	The molecule is a dichlorophenate amide that is obtained by formal condensation of the carboxy group of 3,5-dichlorophenol with the amino group of N-cyclohexylacetamide. It has a role as a herbicide and an EC 3.1.3.1 (alkaline phosphatase) inhibitor. It is an aromatic ether, a member of phenoxyacetamides and a dichlorobenzene.	CC1=C(C=CC(=C1Cl)NC(=O)C2(CC(CCC2)C)C)Cl
120282	The molecule is an aromatic amide that is phenazine substituted at C-1 with a cyano group. It has a role as a bacterial metabolite and an antifungal agent. It is a member of phenazines, a monocarboxylic acid amide, and an aromatic amide. It is a conjugate base of a phenazine-1-carboxamide.	C1=CC=C2C(=C1)N=C3C=CC=C(C3=N2)C(=O)N
70678657	The molecule is a cytosine nucleoside in which the cytosine base is substituted at position 5 by a [2-(6-amino-2-picolyloxy)ethylidene]amino group. It is a nucleoside analog used as an antineoplastic agent to treat myeloid leukemia. It is a cytosine nucleoside, a purine nucleoside, and an amino nucleoside.	O=C(O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)[C@H]2CN(CCCC3)CCCC3N2
91828275	The molecule is a dicarboxylic acid anion featuring a hydroxy group at the 4-position and carboxylate groups at the 2- and 3-positions of a linear carbon backbone. It is a conjugate base of a 4-hydroxy-2,3-dicarboxylic acid, and it tautomerizes with a 2,4-dihydroxy-2,3-dicarboxylate form. It derives from a pimelate(2-).	C([C@@H](C(=O)CC(=O)[O-])O)CC(=O)[O-]
9294	The molecule is a member of the class of phenylethanolamines that is (1R)-2-(methylamino)-1-phenylethan-1-ol in which the pro-R 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 an ephedrine(1+).	CC[C@H](C1=CC=CC=C1)N(C)C
5282075	The molecule is a member of the class of 7-hydroxyisoflavones that is 7-hydroxyisoflavone which is substituted by an additional hydroxy group at position 5 and a methoxy group at position 4'. A phytoestrogen, it has putative benefits in dietary cancer prophylaxis. It has a role as a phytoestrogen, a plant metabolite, an EC 3.5.1.99 (fatty acid amide hydrolase) inhibitor, a tyrosine kinase inhibitor and an antineoplastic agent. It is a member of 7-hydroxyisoflavones and a member of 4'-methoxyisoflavones. It is a conjugate acid of a biochanin A(1-).	COC1=CC=CC(=C1)C2=COC3=C(C2=O)C(=C(C=C3)O)O
440233	The molecule is the L-enantiomer of aminoethyl hydrogen phosphate, an organophosphate ester of the natural amino alcohol ethanolamine. It has a role as a biological metabolite and a human metabolite. It is a member of organophosphate esters and a conjugate acid of an L-phosphoserine(1-).	C[C@H](C[NH3+])O[P@](O)(=O)O
11657899	The molecule is an N-sulfonylurea that is urea in which one of the nitrogens has been substituted by a (2,3,5,6-tetrafluorophenyl)sulfonyl group, while the other has been substituted by a 6-methoxypyrimidin-4-yl group. It has a role as a herbicide, an EC 2.2.1.6 (acetolactate synthase) inhibitor, and an agrochemical. It is a member of pyrimidines, a N-sulfonylurea, an organofluorine compound, and an aromatic ether.	C1=CC(=CC=C1C(F)(F)F)S(=O)(=O)NC(=O)NC2=NC(=NC(=N2)OC)C(F)(F)F
51351777	The molecule is an N-acetyl-L-amino acid that is L-arginine 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 conjugate acid of a N(alpha)-acetyl-L-argininate.	CC(=O)N[C@@H](CCCNC(N)=N)C(=O)[O-]
10624721	The molecule is a chalcone-flavanone hybrid that is (2S)-7-hydroxyflavanone substituted at position 5 by a 3-methyl-oxiran-2-yl group and at position 8 by a phenyl ring which in turn is substituted by a (E)-3-carboxyprop-1-enyl group at position 2. It has a role as a plant metabolite. It is an enone, a flavanone, a derivatized 4'-hydroxychalcone, a tertiary alcohol, and a heteroarene.	COC(=O)/C=C/C1=C(C=CC2=C1O[C@@H](CC2=O)C3=CC=CC=C3)O[C@H]4[C@H](C[C@@H](OC=C4(C)C)O)C
133019	The molecule is an alkaloid consisting of a pentacyclic skeleton with a nitrogen atom in the smaller ring, and a double bond, hydroxy group and tertiary amine in its structure. It has a role as a plant metabolite and is found in plants from the Solanaceae family. It derives from a hydride of an azasterane.	C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C.N
90657282	The molecule is an organic compound that consists of a pyridine ring with a carboxamide group at position 2 and a keto group at position 5. It is a derivative of pyridine-2,5-dione and a member of monohydroxypyridines. It has a role as a metabolite and an antioxidant.	C1=C(C(=O)NC(=O)C1=O)O
20056425	The molecule is an ethoxyethyl 2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate that has R configuration. It is an ester, an aromatic ether, an organochlorine compound, an organofluorine compound, and a member of pyridines. It is derived from a 2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid and a 2-ethoxyethanol. It has a role as an agrochemical, a herbicide, and an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor. It is an enantiomer of ethoxyethyl (S)-haloxyfop.	C[C@H](C(=O)OCCOC)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)C(F)(F)F)Cl
10073180	The molecule is a carbopolycyclic compound with a 3,4-dihydrotetraphene-1,7,12(2H)-trione core, substituted by hydroxy groups at positions 6 and 8, an ethyl group at position 3, and a glycosidic linkage to a 2-deoxy-alpha-L-lyxonohexopyranosyl residue at position 10. It is a conjugate acid of a daunorubicin, a monohydroxyanthraquinone, and a beta-D-glucoside. It exhibits antibacterial activity against Gram-positive bacteria and is active against multiple drug-resistant P388/ADR tumor cells. It has a role as a metabolite, an antibacterial agent, an antimicrobial agent, and an antineoplastic agent.	CC[C@@H]1CC2=CC(=C3C(=C2C(=O)C1)C(=O)C4=C(C3=O)C(=CC=C4)O)O[C@H]5[C@@H]([C@@H]([C@H](O5)C=O)O)N
54711003	The molecule is a pyridazinone derivative featuring a monocarboxylic acid moiety. The structure consists of 5-amino-4-chloro-2-hydroxymuconoyl group attached to the pyridazinone ring. The molecule is an organic heteromonocyclic parent and a monocarboxylic acid. It is a conjugate acid of a 5-amino-4-chloro-2-(2-hydroxymuconoyl)pyridazin-3(2H)-one anion.	C1=NN(C(=O)C(=C1N)Cl)C(=O)C=C(C(=O)O)/O
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.	CC1=CC(=O)CC([C@]1(/C=C/C(=C/C(=O)O)/C)O)(C)C
91825629	The molecule is an acyl tetraketide pyran-2-one that is 4-hydroxy-2H-pyran-2-one in which the hydrogen at position 6 is replaced by a 14-methyl-2-oxotetradecyl group.	CC(C)CCCCCCCCCCC(=O)CC1=CC(=CC(=O)O1)O
71297545	The molecule is a branched decasaccharide consisting of seven mannose, two N-acetylglucosamine, and one glucose residues. The key structural features are: a linear 6-O-sulfated, 2,4-disubstituted alpha-D-mannopyranosyl-(1->2)-6-O-sulfated, alpha-D-mannopyranosyl-(1->6)-N-acetyl-alpha-D-glucosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl structural backbone from which three 3-O-sulfated alpha-D-mannopyranosyl residues are substituted in place of the two 2-O-mannosyl residues and the hydroxyl group of the mannose residue at the reducing end.	CC(=O)N[C@@H]1[C@@H]([C@H](O[C@H]([C@@H]1O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)NC(=O)C)O[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5O)NC(=O)C)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)NC(=O)C)O)O)O[C@H]7[C@@H]([C@H]([C@H](O[C@@H]7OC[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)NC(=O)C)O)CO)O)O
5312351	The molecule is a medium-chain fatty acid with a cis-double bond at position 4 and a carboxylic acid group. It is a straight-chain fatty acid derived from a C9 fatty acid. It is a conjugate acid of cis-4-decenoic acid with the carboxylic acid group deprotonated.	CCCC/C=C\CCCCC(=O)O
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.	CCCCCCCC/C=C\CCCCCCCCCCCC(=O)N
126456511	The molecule is a monocarboxylic acid anion that is the conjugate base of 12-[(9Z)-octadecenoyloxy]octadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 12-[(9Z)-octadecenoyloxy]octadecanoic acid.	CCCCCCCCCCCC/C=C\CCCC(CCCCCC)CCCCCCCCCCCC(=O)[O-]
24779116	The molecule is a phosphatidylcholine 42:1 in which the acyl groups specified at positions 1 and 2 are docosanoyl and (11Z)-eicosenoyl respectively. It derives from a docosanoic acid and an (11Z)-icos-11-enoic acid.	CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
15385440	The molecule is an anthocyanin cation that is malvidin 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 malvidin.	CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC3=C(C=C(C=C3[O+]=C2C4=CC(=C(C=C4)O)O)O)O)O)O)O
25200933	The molecule is a nucleotide-sugar oxoanion arising from deprotonation of the sulfate and phosphate OH groups of UDP-6-sulfoquinovose. It is a conjugate base of an UDP-sugar and a carbohydrate sulfonate, and derives from a quinovose.	C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CS(=O)(=O)[O-])O)O)O)O)O
12228	The molecule is an organic compound, specifically an isocyanate, that consists of a methyl group attached to an isocyanate functional group. It is used as a building block for the synthesis of various polymers and organic compounds. It is a member of isocyanates and a one-carbon compound.	CN=C=O
56927956	The molecule is an anthracene which consists of 9,10-dihydroxy-9,10-dihydroanthracene carrying amino, sulfo and [3-({4-chloro-6-[(3-sulfophenyl)amino]-1,3,5-triazin-2-yl}amino)-4-sulfophenyl]amino substituents at positions 1, 2, and 4, respectively. It has a role as a dye and is a member of anthracenes, a diamino-1,3,5-triazine, a chloro-1,3,5-triazine, and an arenesulfonic acid. It is a conjugate base of Reactive Blue 5, formed by loss of protons from the sulfo groups.	C1=CC=C2C(=C1)C(=C(C(O2)([O-])=O)NC3=CC(=C(C=C3)S(=O)(=O)[O-])NC4=NC(=NC(=N4)NC5=CC(=CC=C5)S(=O)(=O)[O-])Cl)S(=O)(=O)[O-]
74989	The molecule is a hydroxy-1,4-naphthoquinone that contains a tricyclic system with a phenyl ring and a chlorinated benzene ring. It has roles as a metabolite and an antiviral agent, and it exhibits inhibitory activity against DNA polymerase. The structure consists of a benzene ring attached to a chlorinated benzene ring and a naphthoquinone core with a hydroxy group.	C1CCC(CC1)C2=C(C3=CC=CC=C3Cl)C(=O)C4=CC=CC=C4C2=O)O
160453	The molecule is a dipeptide resulting from the formal condensation of the carboxylic acid group of phthalimidoacetic acid with the amino group of L-glutamic acid. It is a dicarboxylic acid, a dipeptide and a phthalimide derivative. It is an enantiomer of N-phthalimido-D-glutamic acid and a conjugate acid of a N-(4-aminobenzoyl)-L-glutamate.	C1=CC=C(C=C1)C(=O)N[C@H](CCC(=O)O)C(=O)O
50900596	The molecule is a tetracyclic diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is a cyclic terpene ketone, a tetracyclic diterpenoid and a member of phenols.	CC(C)C1=C(C=C2C(=C1)CC[C@@H]3[C@]24CCC[C@@]3(CO[C@@H]4O)C)O
115254	The molecule is a pantetheine 4'-phosphate with L (S) configuration at the 2' position. It has a role as a cofactor. It is a conjugate acid of an L-pantetheine 4'-phosphate anion. It derives from an L-pantothenic acid.	CC(C)(COP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCS)O
16069997	The molecule is a long-chain unsaturated fatty acid anion consisting of octadecatrienoic acid with double bonds at positions 9, 11, and 15, and a (12S,13R)-epoxy ring linking positions 12 and 13. It is an epoxy fatty acid anion, a long-chain fatty acid anion and a polyunsaturated fatty acid anion. It derives from a 9,11,15-octadecatrienoic acid. It is a conjugate base of a (9Z,13S,15Z)-12,13-epoxyoctadeca-9,11,15-trienoic acid.	CC/C=C\C[C@H]1C(=C/C=C\C/C=C\CCCCCCCC(=O)[O-])O1
56927836	The molecule is a nucleoside that is one of the homologues in the mixture that is tunicamycin, characterised by a 14-methylpentadec-2-enoyl fatty acyl substituent on the amino group of the tunicamine moiety. It has a role as an antimicrobial agent.	CC(C)CCCCCCCCCC/C=C/C(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)C[C@H]([C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)O)O)O)O
16498	The molecule is a member of the class of catechols that is catechol substituted by an isopropyl group at position 3. It is a plant metabolite and a xenobiotic metabolite. It has a role as an antioxidant and an anti-inflammatory agent.	CC(C)C1=CC=CC(=C1O)O
53477667	The molecule is an oligosaccharide phosphate that is beta-D-Man-(1->4)-beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol in which the terminal mannosyl group has been converted to its 4,6-O-1-carboxyethylidene derivative. It derives from a beta-D-Man-(1->4)-beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol. It is a conjugate acid of a 4,6-Me(COOH)C-beta-D-Man-(1->4)-beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol(4-).	CC(=CCC/C(=C/CC/C(=C/CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\COP(=O)([O-])OP(=O)([O-])O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)[O-])O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)[O-])O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C
5352001	The molecule is a dihydroxyflavone that is chrysin in which the hydroxy group at position 3 has been replaced by a methoxy group. It has a role as a plant metabolite. It is a dihydroxyflavone and a monomethoxyflavone. It derives from a chrysin. It is a conjugate acid of a 4',7-dihydroxy-3-methoxyflavone(1-).	COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OC)O)O)O
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 acid of a coelichelin(3-).	C[C@H]([C@H](C(=O)N(CCC[C@@H](C(=O)[O-])NC(=O)[C@@H](CCCN(C=O)[O-])N)O)NC(=O)[C@@H](CCCN(C=O)[O-])N)O
25201322	The molecule is an amino acid zwitterion that is the zwitterionic form of N(4)-{N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-[beta-D-xylosyl-(1->2)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl}-L-asparagine. It is a tautomer of a N(4)-{N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-[beta-D-xylosyl-(1->2)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl}-L-asparagine.	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1NC(=O)C[C@@H](C(=O)[O-])[NH3+])CO)O)O
25200643	The molecule is an aminoacylpyridine that is pyridine substituted at position 3 by a 4-(methylamino)butanoyl group. It is a pyridine alkaloid and an aminoacylpyridine. It is a conjugate base of a pseudooxynicotinium(1+).	C1=CN(C=C1)[C@@H]([NH2+])CC=C
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 and a mouse metabolite. It is a 1-acyl-sn-glycero-3-phosphoethanolamine and an oleate ester. It derives from an oleic acid. It is a tautomer of a 1-oleoyl-sn-glycero-3-phosphoethanolamine zwitterion.	CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\CCCCCCCC
7420	The molecule is a monohydroxybenzoate that is benzoic acid carrying a hydroxy substituent at C-3 of the benzene ring. It has a role as a plant metabolite and a bacterial metabolite. It is a conjugate acid of a 3-hydroxybenzoate. It derives from a benzoate.	C1=CC(=CC(=C1C(=O)O)O)
15341631	The molecule is a cholestanoid that is cholest-4-ene substituted by two methyl groups at positions 25 and 26. It has a hydroxy group at position 19 and an oxo group at position 3. It is a 19-hydroxy steroid, a cholestanoid, and a 3-oxo-Delta(4) steroid. It derives from a cholest-4-en-3-one.	C[C@H](C[C@@H]([C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)O)C(C)C
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 tetrasaccharide derivative.	C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)C)NC=O)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)C)OCCCCCN)O)O)NC=O)O)NC=O
71581194	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 (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoic acid. It is a member of n-3 PUFA and a product of alpha-linolenic acid metabolism. It has a role as a mouse metabolite. It is an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It derives from a (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoic acid. It is a conjugate acid of a (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoyl-CoA(4-).	CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O
3476	The molecule is an N-sulfonylurea that consists of 2-isopropyl-4-(thiazolidin-2-ylidene)cyclohexane-1,3-dione bearing additional sulfonamido and ethylamino substituents at positions 5 and 6 on the cyclohexane ring, respectively. It is a hypoglycemic agent and an insulin secretagogue. It is an N-sulfonylurea, a member of thiazolidines, and a sulfonamide.	Sorry, the provided information is not sufficient to create the SMILES representation. Please provide more specific structural details about the molecule.
24778624	The molecule is a phosphatidylcholine 32:2, where the 1-acyl group is tetradecanoyl and the 2-acyl group is (9Z,12Z)-octadecadienoyl (linoleoyl). It is a 1-tetradecanoyl-2-linoleoyl-sn-glycero-3-phosphocholine, and it derives from a tetradecanoic acid and linoleic acid.	CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCCCC
44602469	The molecule is a flavonoid oxoanion obtained by deprotonation of the 7- and 4'-sulfate ester groups of genistein 7,4'-disulfate. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of genistein 7,4'-disulfate and a bis(sulfate) compound. It derives from a genistein.	C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)OS(=O)(=O)[O-])O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OS(=O)(=O)[O-]
5242254	The molecule is an organic selenium compound featuring a carbon-nitrogen double bond and a carbon-selenium double bond. It has a role as a reagent and exhibits unique chemical properties due to the presence of the selenium atom.	C(#N)[Se]
56955919	The molecule is an organic sodium salt that is the monosodium salt of thiosultap. It has a role as an insecticide. It contains a thiosultap(1-).	CN(C)C(CSS(=O)(=O)O)CSS(=O)(=O)[O-]
57339249	The molecule is a protonated form of metronidazole, an antiprotozoal and antibacterial drug. It has a role as an antibacterial drug, an antiparasitic agent, an antimicrobial agent, and an antitrichomonal drug. It is a member of the imidazole class and features a nitro group. It is a conjugate acid of the metronidazole molecule.	[H+].CC1=NC=C(N1CCO)[N+](=O)[O-]
195870	The molecule is an acyl monophosphate that is a carboxylic ester derivative of phosphoric acid. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a carboxylic acid phosphate(2-).	O=C(O)OP(=O)(O)O
2090	The molecule is a large, linear guanidine-based compound with multiple guanidino groups and alkyl chains. It is a member of the class of guanidines and has potential applications as a polymer or in materials science research due to its complex structure and nitrogen content.	CCCCCCC(C=NO)NCCC(C=NO)(N)NCCCCCC(C=NO)N
54503904	The molecule is the 1R,2S-isomer of diclocymet, a fungicide used for the control of rice blast in paddy fields. It is diastereoisomeric with (1R,2R)-diclocymet. Both the isomers show moderate toxicity to fish and some activity against insect pests in paddy fields. The molecule is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 2-cyano-3,3-dimethylbutanoic acid with the amino group of 1-(2,4-dichlorophenyl)ethylamine. It has a role as 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.	C[C@](C)(C#N)C(=O)N[C@H](C(C1=C(Cl)C=C(C=C1)Cl)C
5327035	The molecule is a polyprenylhydroquinone that is 2-methylbenzene-1,4-diol substituted by a farnesyl group at position 6. It is a polyprenylhydroquinone and a member of hydroquinones.	CC1=C(C(=C(C=C1C)O)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)O
53957446	The molecule is a N-glycosyl-1,2,4-triazine that is the 6-aza analogue of cytidine 5'-monophosphate. It has a role as an antineoplastic agent and an EC 4.1.1.23 (orotidine-5'-phosphate decarboxylase) inhibitor. It is a N-glycosyl-1,2,4-triazine and a nucleoside monophosphate analogue. It derives from a 6-azacytidine. It is a conjugate acid of a 6-azacytidine 5'-monophosphate(2-).	CC1=NN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O
40490662	The molecule is an 8,9-EET in which the epoxy moiety has 8R,9S-configuration. It has a role as an arachidonic acid metabolite, a human metabolite, and a signaling molecule. It is a conjugate acid of an (8R,9S)-EET(1-). It is an enantiomer of an (8S,9R)-EET.	CCCCC/C=C\C/C=C\C[C@H]1[C@H](O1)C/C=C\CCCC(=O)O
70698075	The molecule is a 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.	CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@H]([C@]3([C@@H]2[C@H](C(=O)O3)O)C)O)C)O
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.	COC(=O)C1=C(C=C(C=C1OC)C(=O)O)OC
51651466	The molecule is a docosanoid anion with (19R,20S)-configuration. It is the conjugate base of (4Z,7Z,10Z,13Z,16Z)-19,20-epoxydocosapentaenoic acid, obtained by deprotonation of the carboxy group. It has a role as a metabolite and derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is an enantiomer of a (4Z,7Z,10Z,13Z,16Z,19S,20R)-19,20-epoxydocosapentaenoic acid and conjugate base of (4Z,7Z,10Z,13Z,16Z)-19,20-epoxydocosapentaenoic acid.	CC[C@H]1[C@H](O1)C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)[O-]
53297328	The molecule is a cyclic hexapeptide echinocandin antibiotic, derived from pneumocandin B0 and isolated from the fungus Phoma betae. It has a role as an antiinfective agent and an antifungal drug. It exhibits potent activity against a wide range of fungal pathogens by inhibiting the synthesis of 1,3-beta-D-glucan, an integral component of the fungal cell wall.	C[C@@H]1C[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N1)CCCCC/C=C\C/C=C\C)CCCCCC)CCCCC)CCCCC)C(C)C)C)C(C)C
306131	The molecule is a tertiary branched-chain amino acid that consists of glycine with an additional tert-butyl group attached to the alpha-carbon. It has roles as a plant metabolite, a Daphnia magna metabolite, and a mouse metabolite. It is an alpha-amino acid and a tertiary amino compound. It contains a tert-butyl group. It is a conjugate base of a tert-leucinium, and a conjugate acid of a tert-leucinate.	CC(C)(C)C(N)C(=O)O
24798705	The molecule is an abscisic acid anion obtained by the removal of a proton from the carboxy group of abscisic acid. It exhibits properties of being both a plant hormone and a plant metabolite, regulating plant responses to environmental stresses. It is a conjugate base of abscisic acid and derived from 2-trans-abscisic acid.	CC1=CC(=O)CC(C1(/C=C/C(=C\C(=O)[O-])/C)O)(C)C
70697965	The molecule is a polycyclic cage that is the methyl ester derivative of platencin. It is isolated from Streptomyces platensis. It has a role as a bacterial metabolite. It is a cyclic ketone, a dihydroxybenzoic acid, a polycyclic cage, a secondary alcohol, an aromatic amide and a monocarboxylic acid amide. It derives from a platencin.	C[C@@]1([C@@H]2C[C@@H]3CC[C@@]2(C=CC1=O)[C@H](C3=C)O)CCC(=O)NC4=C(C=CC(=C4O)C(=O)OC)O
135398696	The molecule is a member of pyrazines. It has a role as a member of oxidized luciferins. It derives from an Oplophorus luciferin.	C1=CC=C(C=C1)CC2=NC(=CN=C2NC(=O)C3=CC=CC=C3)C4=CC=C(C=C4)O
56936054	The molecule is a primary fatty amide resulting from the formal condensation of the carboxy group of (9Z)-hexadec-9-enoic acid with ammonia. It has a role as a human metabolite. It derives from a (9Z)-hexadec-9-enoic acid.	CCCCCC/C=C\CCCCCCCC(=O)N
54580211	The molecule is a quercetin O-glycoside that is quercetin with two beta-D-glucopyranosyl residues attached at positions 7 and 4' via glycosidic linkages. It is a biflavonoid with potential antioxidant and anti-inflammatory properties. It is a member of flavonols, a monosaccharide derivative, a polyphenol, a quercetin O-glycoside and a dihydroxyflavone.	COC1=C(OC2=CC(=CC(=C2C1=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC(=C(C=C4)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
6610292	The molecule is a cyclic depsipeptide containing an epsilon-lactone and a lactam. It is composed of hydroxyproline, glutamic acid, and valine residues, and it has roles as a proteasome inhibitor and an apoptosis inducer. It derives from a hydroxyproline, a glutamic acid, and a valine.	CC(=O)N[C@@H](C(=O)O)CSC(=O)N1CCCC1
45266570	The molecule is a short-chain fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of isobutyryl-CoA; major species at pH 7.3. It is a short-chain fatty acyl-CoA(4-) and a methyl-branched fatty acyl-CoA(4-). It is a conjugate base of an isobutyryl-CoA.	CC(C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O
72190300	The molecule is a long-chain fatty acid ester obtained by formal condensation of the carboxy group of hexadecanoic acid with the hydroxy group of 5-hydroxyhexadecanoic acid. It is a fatty acid ester and a monocarboxylic acid. It derives from a 5-hydroxyhexadecanoic acid and a hexadecanoic acid. It is a conjugate acid of a 5-(hexadecanoyloxy)hexadecanoate.	CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCCC)CCC(=O)O
119058179	The molecule is an S-acyl-4'-phosphopantetheine obtained by formal condensation of the thiol group of D-pantetheine 4'-phosphate with the carboxy group of cholic acid. It has a role as a mouse metabolite. It derives from a cholic acid. It is a conjugate acid of a S-choloyl-4'-phosphopantetheine(2-).	C[C@H](CCCC(C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
57339313	The molecule is a trisaccharide consisting of three mannopyranose residues linked beta(1->2), of which the residue at the reducing end is dehydroxylated at C-4.	C1[C@H](O[C@H]([C@H]([C@H]1O)O)O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)[C@H](O)C=O)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
135926623	The molecule is the product from the formal condensation of the carboxylate group of L-lactic acid with the terminal phosphate group of guanosine 5'-triphosphate. It is a carboxyalkyl phosphate and a member of guanosines. It is a conjugate acid of a L-lactyl-2-triphospho-5'-guanosine(5-).	C[C@@H](C(=O)[O-])OP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=C(NC3=O)N)O)O
3080627	The molecule is a d-glyceric acid where the carboxy group has been reduced to a hydroxy group. It is an enantiomer of L-arabinono-1,4-lactone and has a role as a biological metabolite. It is derived from an arabinono-1,4-lactone.	C(C([C@@H]([C@@H](CO)O)O)O)C(=O)C=O
6862	The molecule is a monocarboxylic acid that is acetic acid with one of the methyl hydrogens replaced by a naphthalen-2-yl group. It has a role as a metabolite. It is a monocarboxylic acid and a member of naphthalenes. It derives from an acetic acid. It is a conjugate acid of a naphthalene-2-ylacetate.	C1=CC2=CC=CC=C2C=C1CC(=O)O
90659076	The molecule is a steroid acid anion that is the conjugate base of 3beta-hydroxy-5alpha-cholest-8-ene-4alpha-carboxylic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a 3beta-hydroxy-5alpha-cholest-8-ene-4alpha-carboxylic acid. It is a tautomer of a 4alpha-carboxy-5alpha-cholest-7-en-3beta-ol(1-).	C[C@H](CCC=C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H]([C@H]4C(=O)[O-])O)C)C
126843503	The molecule is an L-gluconic acid phosphate having the phosphate group at the 6-position. It is an intermediate in the pentose phosphate pathway and has a role as a fundamental metabolite. It is a conjugate acid of a 6-phosphonatooxy-L-gluconate and a 6-phospho-L-gluconate.	C([C@@H]([C@@H]([C@H](C(=O)O)O)O)O)OP(=O)(O)O
443992	The molecule is an N-acetyl-L-amino acid derived from L-glutamic acid, featuring an acetyl group on the amino nitrogen. It is a conjugate acid of a 2-acetamido-5-oxopentanoate and plays a role as a human metabolite.	CC(=O)N[C@@H](CCCC(=O)O)C(=O)O
135398664	The molecule is an imidazopyrazine that is imidazo[1,2-a]pyrazin-3-one substituted by a hydroxy group at position 8, and by benzyl and phenol groups at positions 2 and 6, respectively. It has a role as a luciferin and a bioluminescent agent. It derives from a hydride of an imidazo[1,2-a]pyrazine.	C1=CC=C(C=C1)CC2=NC(=CN3C2=NC(=C3O)CC4=CC=C(C=C4)O)C5=CC=C(C=C5)O
92136105	The molecule is an alpha,beta-unsaturated monocarboxylic acid that is cis-2-tridecenoic acid in which one of the hydrogens at position 12 has been replaced by a methyl group. It is an alpha,beta-unsaturated monocarboxylic acid and a monounsaturated fatty acid.	CC(C)CCCCCCCCCCC/C=C\C(=O)O
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.	CC1=C(C(=C(C(=C1CSC2=CC=C(OC2=O)C#C[C@@H]3[C@@H](C(=C([C@@H](C(=C3SCC(=O)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C[NH+]5[C@H](OC5=O)O)O)O)O)CSCC#N)C)OP(=O)(O)O)C#C)C)O[C@@H]6O[C@@H](C[C@@H]([C@H]6O)SC/C7=C/C(=O)OC7)NODEACC")
23519621	The molecule is a 1-(5-hydroxyhexyl)-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione that has (S)-configuration. A synthetic small molecule which was under development for the treatment of type 1 diabetes mellitus. It has a role as an anti-inflammatory agent and an immunomodulator. It is an enantiomer of a (R)-lisofylline.	C[C@@H](CCCCN1C(=O)C2=C(N=CN2C)N(C1=O)C)O
71581225	The molecule is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 24 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.	CCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O)O
24779323	The molecule is a phosphatidylcholine O-34:0 in which the alkyl and acyl groups specified at positions 1 and 2 are octadecyl and hexadecanoyl respectively. It is a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine and a phosphatidylcholine O-34:0. It derives from a hexadecanoic acid.	CCCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC
10047486	The molecule is a polyene macrolide antibiotic produced by Streptomyces nodosus. It has a role as an antifungal agent, a selective Na(+) channel blocker, and a prodrug. It is a polyene macrolide, a 26-membered macrolide and an organoperoxide. It derives from a 6,28-dideoxydihydrotetronolide B.	C[C@H]1[C@H]2[C@@H](NC(=O)[C@@]23[C@@H](/C=C(/C[C@@H](C[C@@H](/C=C\C(=O)O3)O)CO)\C)C=C1C)CC(C)C
6992031	The molecule is the (R)-(+)-enantiomer of bupivacaine. It has a role as a local anaesthetic, an adrenergic antagonist, an amphiphile, an EC 3.1.1.8 (cholinesterase) inhibitor and an EC 3.6.3.8 (Ca(2+)-transporting ATPase) inhibitor. It is a conjugate acid of dextrobupivacaine. It is an enantiomer of levobupivacaine.	CCCC[NH+]1CCCC[C@@H]1C(=O)NC2=C(C=CC=C2C)C
11106	The molecule is an organic cation obtained by protonation of neutral red free base. It is a conjugate acid of a neutral red base.	CN(C)C1=CC2=NC3=CC(=CC=C3N=C2C=C1)N(C)C
49791961	The molecule is a tricarboxylic acid trianion resulting from the removal of three protons from the carboxy groups of 4-hydroxy-6-oxo-2,2,6-trimethylcyclohexa-2,4-diene-1,3-dicarboxylic acid. It is a conjugate base of a 4-hydroxy-2,2,6-trimethyl-6-oxocyclohexa-2,4-diene-3-carboxylic acid and a 4-hydroxy-2,2,6-trimethyl-6-oxocyclohexa-2,4-diene-1-carboxylic acid. It is an organic polyanion and a tricarboxylic acid trianion.	C1=C([O-])C(=O)OC1(C(C(=O)[O-])C(=O)[O-])
91850734	The molecule is a branched trisaccharide that is beta-D-Galp-(1->3)-beta-D-Glcp in which the hydroxy group at position 4 of the gluocopyranose moiety has been converted to the corresponding beta-D-glucopyranoside. It is a trisaccharide, a beta-D-galactoside and a beta-D-glucoside. It derives from a beta-D-Galp-(1->3)-beta-D-Glcp.	C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)CO)CO)O)O)O)O
71581011	The molecule is an octadecenoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (9Z)-octadecenoyl-CoA. It is a conjugate base of a (9Z)-octadecenoyl-CoA.	CCCCCCCCCC/C=C\CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O
17969016	The molecule is a methylcatechol that is 4-methylcatechol in which the hydrogen at position 3 has been replaced by a nitro group. It is a methylcatechol and a nitrotoluene. It is a conjugate acid of a 4-methyl-3-nitrocatechol(1-).	CC1=C(C(=C(C=C1[N+](=O)[O-])O)O)
3955344	The molecule is an organic sodium salt that is the monosodium salt of 3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid. It has a role as an organosulfonate, a conjugate acid, and an anthraquinone. It contains a 3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonate anion and a sodium cation.	C1=CC=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)O)S(=O)(=O)[O-]).[Na+]
135567331	The molecule is an adenosine 3'-monophosphate derivative that has a guanosine residue connected through a 5'->5' phosphodiester linkage. It is a dinucleotide, a guanyl ribonucleotide and an adenyl ribonucleotide. It is a conjugate acid of a Ap[2'-5']Gp(2-).	C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)[O-])O)[C@H]4[C@@H]([C@H]([C@@H](O4)N5C=NC6=C5N=C(NC6=O)N)O)O)N
69310	The molecule is a triglyceride obtained by acylation of the three hydroxy groups of glycerol with decanoic acid and nonanoic acid. It has a role as a plant metabolite. It is a triglyceride and a mixture of decanoate and nonanoate esters.	CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC
25273632	The molecule is a member of the class of imidazoles that carries a 2-[(2,6-dichlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl group at position 1. It is a dichlorobenzene, an ether and a member of imidazoles.	C1=CC(=C(C(=C1)Cl)CO[C@H](CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl)Cl
71768071	The molecule is a cytochalasan alkaloid found in Chaetomium globosum. It has a role as an antineoplastic agent and a Chaetomium metabolite. It is a cytochalasan alkaloid, a member of indoles and a macrocycle.	C[C@H]\1C/C=C/[C@H]2C=C([C@H]([C@@H]3[C@@]2(C(=O)/C=C\C(=O)C/C(=C1)/C)C(=O)N[C@H]3CC4=CNC5=CC=CC=C54)C)C
71297718	The molecule is an amino oligosaccharide that is a dodecasaccharide derivative in which two tetrasaccharide branches, each formed from alpha-L-fucosyl-(1->4)-[beta-D-galactosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannose, are linked (1->3) and (1->6) to the mannose residue of a linear trisaccharide chain consisting of mannose linked beta(1->4) to an N-acetyl-beta-D-glucosamine residue which is itself linked beta(1->4) to an N-acetyl-beta-D-glucosamine residue at the reducing end. It has a role as an epitope. It is an amino oligosaccharide and a glucosamine oligosaccharide.	C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2OC3[C@H]([C@@H]([C@@H]([C@@H](O3)O[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)NC(=O)C)O[C@H]5[C@H](OC([C@@H]([C@H]5O)NC(=O)C)O)CO)CO)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)NC(=O)C)O)O)CO)CO)O)O)CO)O)O
52937073	The molecule is a six-membered cyclic carbamate and a tertiary amine with diethylaminoethyl and ethyl substituents. It can act as an antineoplastic agent and a histone deacetylase inhibitor. It is also known as a hexahydro-pyrimidine-2,5-dione derivative.	CC(O[C@@H]1[C@@H](OCC)O[C@@H](C)C[C@@H]1O)=O
16656807	The molecule is an aromatic ketone that is 1-phenyl-2-propanone substituted by hydroxy groups at positions 2 and 6, a thiocyano group at position 1 and a methyl group at the alpha carbon. It is a member of phenols, an aromatic ketone, and an organothiocyanate. It is derived from acetophenone and has potential applications in organic synthesis.	C1=CC(=C(C=C1SC#N)C(=O)C)O
11953816	The molecule is an O-acyl-L-carnitine in which the acyl group is specified as palmitoyl (hexadecanoyl). It has a role as a human metabolite. It is an O-hexadecanoylcarnitine and a saturated fatty acyl-L-carnitine.	CCCCCCCCCCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C
11459958	The molecule is a hydroxyisoflavanone that is isoflavanone with hydroxy substituents at positions 2, 7 and 4'. It is a hydroxyisoflavanone and a lactol.	C1=CC(=C(C=C1[C@@H]2C(=O)[C@H](OC3=C(C2)C=CC(=C3)O)O)O)O
131953079	The molecule is a tetrapeptide comprising in sequence alpha-aspartyl, gamma-glutamyl, lysyl residue and a beta-cyclic cystamine residue, to the nitrogen of the aspartyl residue of which are linked both a methyl group and a 7-nitro-2,1,3-benzoxadiazol-4-yl moiety. It has a role as a peptide probe.	C[N@@H](C1=CC=C(C2=NON=C12)[N+](=O)[O-])C[@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN[C@H](CCC(=O)O)CCCCC)C(=O)NCCC(=O)O
24779559	The molecule is a 1,2-diacyl-sn-glycerol 3-phosphate in which the 1- and 2-acyl groups are specified as stearoyl (octadecanoyl) and 9Z,12Z-octadecadienoyl (linoleoyl) respectively. It is a conjugate acid of a 1-stearoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphate(2-).	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
71464606	The molecule is a pentapeptide composed of L-arginine, L-asparagine, L-glutamine, L-asparagine, and L-arginine residues joined in sequence by peptide linkages. It has a role as a metabolite and derives from a L-arginine, a L-asparagine, and a L-glutamine.	C(C[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)O)N)CN=C(N)N.C(CCN=C(N)N)[C@@H](C(=O)O)NC(=O)[C@H](CCCN=C(N)N)N
91666414	The molecule is an N-acyl-sn-glycero-3-phosphoethanolamine(1-) in which the N-acyl group is specified as (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl; major species at pH 7.3. It is a conjugate base of a N-(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-sn-glycero-3-phosphoethanolamine.	CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCOP(=[O-])(O)OC[C@@H](CO)O
2859799	The molecule is a racemate comprising equimolar amounts of R- and S-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.	CCOC(=O)C1=CN=C(N=C1S)SC2=CC(=CC=C2)OC
86289844	The molecule is an omega-hydroxy fatty acid ascaroside that is oscr#16 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#16 and a (3R)-3,10-dihydroxydecanoic acid. It is a conjugate acid of a bhos#16(1-).	C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCC[C@H](CC(=O)O)O)O)O
11570897	The molecule is a glycosyloxyflavone that is scutellarein attached to a beta-D-glucopyranosyl residue at position 7 and an alpha-L-arabinofuranosyl residue at position 6 via glycosidic linkages. It is a trihydroxyflavone, a glycosyloxyflavone, a disaccharide derivative, and a plant metabolite. It derives from a scutellarein.	C1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O)O
33637	The molecule is a member of the class of anisoles that is benzene substituted by a methyl group and a methoxy group at positions 1 and 2 respectively. It has a role as a solvent and a non-polar narcotic. It is an anisole, a volatile organic compound, and a monocarboxylic acid methyl ester.	CC1=CC=CC=C1OC
50900595	The molecule is an abietane diterpenoid that is podocarpan-8,11,13-triene substituted by a 2-propanol group at position 14 and a hydroxy group at position 18. It is isolated from the leaves of Salvia multicaulis. It has a role as a plant metabolite and an immunosuppressive agent. It is an abietane diterpenoid, an organic heterotetracyclic compound, and a cyclic ether.	CC(C)C1=C(C=C2C(=C1)CC[C@@H]3[C@]24CCC[C@@]3(CO[C@H]4OC)C)O
708857	The molecule is a quinoline derivative and a styrenoid consisting of two rings, a pyridine and a thiophene ring, which are connected through a vinylene linker. It has a role as a histamine H3 receptor antagonist and a histamine H1 receptor antagonist. It is a quinoline, a styrenoid, a vinylogous amide and a monocyclic thiophene.	CC1=CN=C(N(CC1=C)C)/C=C/C2=CSC=C2
6422	The molecule is an oxoacid that is formic acid in which the hydrogen at position 2 is replaced by a trifluoromethyl group. It is an organofluorine compound and an oxoacid. It derives from a formic acid. It is a conjugate acid of a trifluoroacetate.	CC(=O)(O)C(F)(F)F
34633	The molecule is a carbamate ester obtained by the formal condensation of the hydroxy group of moricizine with the carboxy group of ethyl carbamic acid. It has a role as an anti-arrhythmia drug and a prodrug. It is a member of carbamates, an ethoxy compound, and a moricizine derivative.	COC(=O)NCC1=CC2=C(C=C1)SC3=CC=CC=C3N2CC(=O)CN4CCOCC4
135340	The molecule is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the 1-acyl group is specified as octadecanoyl and the 2-acyl group is specified as acetyl. It has a role as a surfactant and a mouse metabolite. It derives from an octadecanoic acid and an acetic acid.	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C
25018459	The molecule is a cyclic heptapeptide composed of an amino acid sequence including two aromatic residues (Phe and Trp) and five other residues. It is a small cyclic peptide with potential therapeutic applications.	C[C@H]1C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCN)C(=O)N)CC3=CC=CC=C3)C(C)C)CC(=O)N
72551570	The molecule is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,13Z)-3-hydroxydocosenoic 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-hydroxydocosenoyl-CoA(4-).	CCCCCCCC/C=C\CCCCCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O
5459852	The molecule is a sulfonium compound comprising 4-methylthio-2-oxobutanoic acid having an adenosin-5'-yl group attached to the sulfur. It has a role as an Escherichia coli metabolite. It is a sulfonium compound and an organic cation. It derives from a 4-methylthio-2-oxobutanoic acid. It is a conjugate acid of a S-adenosyl-4-methylthio-2-oxobutanoate.	C[S+](CCC(=O)C(=O)[O-])C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O
3202	The molecule is a quaternary ammonium ion with a tertiary, positively charged nitrogen atom bonded to three methyl groups and a phenol ring. The phenol ring has a hydroxyl group at the para position. This structure suggests that the molecule may have potential applications as a cationic surfactant, antiseptic or disinfectant agent, and may exhibit interaction with biological systems through hydrogen bonding via its hydroxyl group.	CCN(CC1=CC(=C(C=C1)O)N(C)C)C
11751458	The molecule is a C-21 steroid of cholestane substituted with additional 7,8-dehydro, 5alpha-chloro, 11beta-hydroxy, and 16alpha-methyl groups. It is a methyl ester and a 17beta-hydroxy steroid. It derives from a beclomethasone.	CC1=C(C(=O)C2=C(C1=O)[C@@]([C@@H]3[C@@H]([C@@H]2CO3)C)(CC(OC=C4)=C4C(=O)C(=O)C=4)[C@@H](C)O)C
70678949	The molecule is a phosphatidylinositol mannoside having a phosphatidyl moiety at the 1-position with specific O-acyl groups and two alpha-D-mannosyl residues attached at the 2- and 6-positions of the myo-inositol. It has a role as an antigen and is found in various bacterial cell surfaces.	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1[C@H]([C@@H]([C@H]([C@@H]([C@H]1O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)OC(=O)CCCCCCCC=C(C)CCCCCC
40490684	The molecule is a (5Z,8Z,14Z)-11,12-dihydroxyicosatrienoate obtained by deprotonation of the carboxy group of (5Z,8Z,11S,12S,14Z)-11,12-dihydroxyicosatrienoic acid; major species at pH 7.3. It is a conjugate base of a (5Z,8Z,11S,12S,14Z)-11,12-dihydroxyicosatrienoic acid. It is an enantiomer of a (5Z,8Z,11R,12R,14Z)-11,12-dihydroxyicosatrienoate.	CCCCC/C=C\C[C@H]([C@@H](C/C=C\C/C=C\CCCC(=O)[O-])O)O
72551537	The molecule is an (R)-3-hydroxyacyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,18Z,21Z,24Z,27Z,30Z,33Z)-3-hydroxyhexatriacontahexaenoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (3R,18Z,21Z,24Z,27Z,30Z,33Z)-3-hydroxyhexatriacontahexaenoyl-CoA.	CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O
25201337	The molecule is an organic anion obtained by selective deprotonation of the 2- and 7-hydroxy groups of norsolorinic acid. It is a conjugate base of a norsolorinic acid(1-). It is a conjugate acid of a norsolorinate(2-).	CCCCCC(=O)C1=C(C=C2C(=C1[O-])C(=O)C3=C(C2=O)C=C(C=C3O)O)O
91847929	The molecule is a glycosylglucose consisting of beta-D-xylopyranose and D-glucopyranose residues joined in sequence by a (1->4) glycosidic bond. It derives from a D-glucopyranose and a beta-D-xylose.	C1[C@@H]([C@H]([C@@H]([C@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)O)O)CO)O)O)O
129320424	The molecule is a propan-2-yl (S)-2-oxoheptanoyl-(2R)-3-oxotetrahydrofuranyl phosphate. It is optically active, containing a chiral center, and exists mostly in the (S)-enantiomer form.	CC(C)CCCCC(=O)C1[C@H](COC1=O)COP(=O)(O)O
71627193	The molecule is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (16Z,19Z,22Z,25Z,28Z)-tetratriacontapentaenoyl-CoA. It is a polyunsaturated fatty acyl-CoA(4-) and a very long-chain acyl-CoA(4-). It is a conjugate base of a (16Z,19Z,22Z,25Z,28Z)-tetratriacontapentaenoyl-CoA.	CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O
10129879	The molecule is the stable isotope of potassium with relative atomic mass 38.963707, 93.26 atom percent natural abundance and nuclear spin 3/2.	[39K]
8421	The molecule is a phenethylamine alkaloid that is phenethylamine substituted at positions 3, 4 and 5 by methoxy groups. It has a role as a hallucinogen. It is a phenethylamine alkaloid, a member of methoxybenzenes and a primary amino compound.	C1=CC(=C(C=C1CCN)OC)OC
135563735	The molecule is a zwitterion obtained by transfer of a proton from the 2-hydroxy group to the 1-amino group of iodometacycline. It is an iodinated tetracycline derivative, a zwitterion, and an an 11a-hydroxytetracyline zwitterion. It has a role as an antibacterial drug and a member of tetracyclines. It is a tautomer of an 11a-hydroxytetracycline.	C[C@@]1([C@H]2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2(C(=O)C4=C(C=CC(=C41)I)O)O)O)[O-])C(=O)N)[NH+](C)C)O
86289542	The molecule is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of any cholestenoic acid.	C[C@H](CCCC(C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)[C@H]4CC[C@@H]5[C@@]4([C@H](C[C@H]6[C@H]5CC[C@H]7[C@@]6(CC[C@@H](C7)O)C)O)C
40473161	The molecule is a prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin E2, 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 E2.	CCCCC[C@@H](/C=C/[C@@H]1[C@H]([C@H](CC1=O)O)C/C=C\CCCC(=O)[O-])O
24848269	The molecule is an ammonium ion featuring a 3-(tert-butylamino)-2-hydroxypropoxy group bonded to a 3,4-dihydronaphthalen-1-one moiety. It is a salt formed by protonation of the nitrogen atom in the tert-butylamino group and functions as a beta-adrenergic antagonist. It has roles in a variety of medicinal applications, including as an antiglaucoma drug. This molecular structure represents the conjugate acid of levobunolol.	CC(C)(C1=CC=C(C=C1)C[NH2+]C(C2=CC=CCC2)O)O
21604869	The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate and diphosphate OH groups of NADPH; major species at pH 7.3. It has a role as a fundamental metabolite and a cofactor. It is a conjugate acid of a NADPH(2+). It is a conjugate base of a NADPH.	C1C=CN(C=C1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)O
5319013	The molecule is a member of the class of 5-hydroxyisoflavones that is isoflavone substituted by hydroxy groups at positions 5 and 7, a methoxy group at position 4', and a prenyl group at position 2'. It has been isolated from Derris eriocarpa. It has a role as a plant metabolite and an antimicrobial agent. It is a member of 5-hydroxyisoflavones and a member of 4'-methoxyisoflavones.	CC(=CCC1=CC(=C(C=C1OC)O)C2=COC3=CC(=C(C(=C3C2=O)O)OC)O)C
90657815	The molecule is a carotenoid alkyl ester that is lycopene with a hydroxy group at position 2 and an ethoxy residue at position 2'. It is a carotenoid ester, a carotenol and a ketone hydrate. It derives from lycopene.	C/C(=C\C=C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C(=O)C(C)(C)OC)\C)\C)/C=C/CC(C)(C)OC
25137933	The molecule is a deoxyhexulose phosphate comprising threo-hexo-2,5-diulose having a monophosphate group at the C-6 position. It has a role as a bacterial metabolite. It is a conjugate acid of a 1-deoxy-D-threo-hexo-2,5-diulose 6-phosphate(2-). It is an enantiomer of a 1-deoxy-L-threo-hexo-2,5-diulose 6-phosphate.	C([C@H]([C@H]([C@H](C(=O)CO)O)O)O)OP(=O)(O)O
11870411	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.	CC[C@]1(C[C@@H](C2=C(C3=C(C=C2[C@H]1C(=O)OC)C(=O)C4=C(C3=O)C(=CC=C4)O)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)[NH3+])O
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.	CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H](C4=CC(=O)CC[C@]34C)O)OC(=O)CCC(=O)O
86290149	The molecule is an acyl-CoA(4-) resulting from the removal of all four protons from the phosphate and diphosphate groups of Delta(4)-dafachronoyl-CoA; major species at pH 7.3.	C[C@H](CCC[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5CCC7=CC(=O)CC[C@]67C)C
1286902	The molecule is a benzothiazole derivative and an organosulfur compound. It has a role as a fluorescence probe. It is an aromatic ester, an organic heteropentacyclic compound, and a benzothiazole.	CC1=C(C(=O)C2=C(O1)C=C(C=C2OC3=CC4=C(C=C3)N=CS4)N5CCCCC5)O
56927987	The molecule is a salt composed of a protonated ethylamine cation and a pivalate anion. The ethylamine acts as a conjugate acid of an ethylamine, and the pivalate is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of pivalic acid.	CC[NH3+].CC(C)(C)C(=O)[O-]
24906329	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)-3-hydroxyoctadecanoic acid [(R)-3-hydroxystearic acid]. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, and a long-chain fatty acyl-CoA. It is a conjugate acid of a (3R)-3-hydroxyoctadecanoyl-CoA(4-).	CCCCCCCCCCCCCCCCCC(CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O
118987321	The molecule is a sphingomyelin 37:1 obtained by formal condensation of the carboxy group of docosanoic acid with the amino group of 14-methylhexadecasphingosine-1-phosphocholine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from a 14-methylhexadecasphingosine and a docosanoic acid.	CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCC(C)CC)O
122391246	The molecule is a pentacyclic triterpenoid that has the formula C31H50O5. It is a derivative of oleanolic acid, featuring a methoxycarbonyl group at the C-28 position. It has a role as a plant metabolite. It is a carboxylic ester, a hydroxy monocarboxylic acid, and a pentacyclic triterpenoid. It derives from a hydride of an oleanane.	CC(=O)O[C@@]12C[C@@]3(C(=CC[C@H]([C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)OC)[C@@H]1CC[C@@]2(C)C)C
71296143	The molecule is a phenolate anion obtained by deprotonation of the 5- and 7-hydroxy groups of cyanidin 3-O-[6-O-(6-O-4-hydroxycinnamoyl-beta-D-glucosyl)-2-O-beta-D-xylosyl-beta-D-galactoside]. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a cyanidin 3-O-{6-O-[6-O-(4-coumaroyl)-beta-D-glucosyl]-2-O-beta-D-xylosyl-beta-D-galactoside}.	C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2OC3=C([O-]=C4C=C(C=C(C4=C3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)CC(=O)[O-])O)O)O)O)C6=CC(=C(C=C6)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)O)O
23676771	The molecule is a sodium salt of 3-hydroxybutyric acid, which is a monocarboxylic acid anion derived from deprotonation of the carboxy group of 3-hydroxybutyric acid. It has a role as a human metabolite and an energy source for the brain during fasting. It is a 3-hydroxy monocarboxylic acid anion, a hydroxybutyric acid anion, and an (omega-1)-hydroxy fatty acid anion. It derives from a butyric acid. It is a conjugate base of 3-hydroxybutyric acid.	CC(O)CC(=O)[O-].[Na+]
45480634	The molecule is a cationic organosilicon compound that is a quaternary ammonium ion featuring a tetracoordinate silicon bonded to a phenyl ring and an N-containing ring system. It is a quaternary ammonium salt, an organosilicon compound and a room-temperature ionic liquid. It is a conjugate acid of a 1-triethylsilyl-1-azoniabicyclo[2.2.2]octane(1-) anion.	C1=CC=C(C=C1)C(C2CCN([+](C2)(CCCC[N+](=O)[O-])C)CC3=CC=CC=C3)Si(C)C
20848909	The molecule is an alpha-amino-acid anion obtained by the deprotonation of the carboxy group of L-kynurenine. It has a role as a human metabolite and a zwitterionic molecule. It is a conjugate base of a L-kynurenine and an enantiomer of a D-kynurenine anion.	C1=CC=C(C(=C1)C(=O)C[C@@H](C(=O)[O-])N)N
45266584	The molecule is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (4-hydroxyphenyl)acetyl-CoA; major species at pH 7.3. It is a conjugate base of a (4-hydroxyphenyl)acetyl-CoA.	C=CC(=O)[C@]([C@@H](C1=CC=C(C=C1)O)O)(C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)([O-])[O-])O
86289418	The molecule is the sodium salt of a carbohydrate lactone formed from alpha-Kdo-(2->8)-alpha-Kdo-OAll by lactone formation between the carboxy group of the non-reducing alpha-Kdo residue and O-7 of the alpha-Kdo-OAll residue. It contains an alpha-Kdo-(2->8)-alpha-Kdo-OAll(1-) II(1),I(7)-lactone.	C=CCO[C@@]1(C[C@H]([C@H]([C@H](O1)[C@H]2CO[C@@]3(C[C@H]([C@H]([C@H](O3)[C@@H](CO)O)O)O)C(=O)O2)O)O)C(=O)[O-]
86289508	The molecule is a member of the class of tetracenomycins that is 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.	CC[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC3=CC4=C(C(=C3C(=C2C(=O)OC)C)O)C(=O)[C@@]5(C(=O)C=C([C@H]([C@@]5(C4=O)O)O)OC)O)O)OC)OC
11966204	The molecule is an alk-2-enoyl-CoA, a short-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a coenzyme A. It is a conjugate acid of a pent-2-enoyl-CoA(4-).	C/C=C/CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
91855200	The molecule is a branched amino pentasaccharide consisting of a linear sequence of beta-D-galactose, N-acetyl-alpha-D-galactose, beta-D-galactose and N-acetyl-beta-D-glucosamine residues linked sequentially (1->4), (1->3) and (1->4). The alpha-L-fucose residue is attached at the (1->2) position of the galactose residue proximal to the reducing-end N-acetylglucosamine residue. It functions as an epitope and is a member of amino pentasaccharides and glucosamine oligosaccharides.	C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@H]([C@H]2O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)NC(=O)C)O)O)O)O)CO)NC(=O)C")O
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.	CC(=O)O[C@@H]1C[C@@H]2[C@]3(CCCC([C@@H]3CC[C@]2([C@H]4[C@]1([C@H]5[C@@H](OCC5=CC4)O)C)C)(C)C)C
13185	The molecule is an alpha,omega-dicarboxylic acid that is tetradecane in which both terminal methyl groups have been replaced by carboxy groups. It is an alpha,omega-dicarboxylic acid and a tetradecane. It is a conjugate acid of a tetradecanedioate and a tetradecanedioic acid anion.	C(CCCCCCCCCC(=O)O)CCCCCCCC(=O)O
56965901	The molecule is a synthetic aromatic compound with a 1,3-benzothiazole and a 1,3,5-triazine ring core structures. It features two chloro groups and two fluoro groups. It has potential applications in medicinal chemistry and as a building block for various organic compounds.	C(C(C)C)C(=O)NC1=NC(C=C1)C2=CC(=NN2C3=C(C=C(C=C3Cl)Cl)C(F)F)C4=NN=C(S4)N
131708333	The molecule is a heparin hexasaccharide consisting of 4-deoxy-2-O-sulfo-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, 2-O-sulfo-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, 2-O-sulfo-L-idopyranuronosyl, and 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranose groups joined in sequence by alpha-(1->4) linkages. Sequence: DUAp2S(1-4)-a-D-GlcNp2S6S (1-4)-a-L-IdoAp2S(1-4)-a-D-GlcNp2S6S(1-4)-a-L-IdoAp2S(1-4)-a-D-GlcNp2S. It is a heparin hexasaccharide, an amino hexasaccharide and an oligosaccharide sulfate.	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2C(=O)O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3OS(=O)(=O)O)NS(=O)(=O)O)O)COS(=O)(=O)O)O)O)COS(=O)(=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)C(=O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COS(=O)(=O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@@H](O6)C(=O)O)O[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)COS(=O)(=O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@@H](O8)C(=O)O)O[C@@H]9[C@@H]([C@H]([C@@H]([C@H](O9)COS(=O)(=O)O)O)OS(=O)(=O)O)NS(=O)(=O)O)O)O)OS(=O)(=O)O)O)NS(=O)(=O)O)O)O)O
15689656	The molecule is a flavone glycoside that is (2S)-flavone substituted by a hydroxy group at position 3', methoxy groups at positions 5 and 7, and a beta-D-glucopyranosyloxy group at position 5 respectively. It has a role as a plant metabolite. It is a flavone glycoside, a methoxyflavone, a hydroxyflavone, a monosaccharide derivative, and a beta-D-glucoside. It derives from a (2S)-flavone.	COC1=CC(=C(C=C1[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C=C2C4=C(C=CC(=C4)OC)O)OC
5193	The molecule is a member of the class of barbiturates that is barbituric acid in which the hydrogens at position 5 are substituted by a prop-2-en-1-yl group and a pentan-2-yl group. It has a role as a GABAA receptor agonist, an intravenous anaesthetic and a sedative. It derives from a barbituric acid. It is a conjugate acid of a pentobarbital(1-).	CCCC(C)C1(C(=O)NC(=O)NC1=O)CC=C
3474	The molecule is an aminoquinoline that is quinoline substituted at positions 3 and 7 by carboxymethoxy and amino groups, respectively. The 4-position is substituted with a 3-chloro-4-hydroxyphenyl group. It acts as an antimalarial and an anti-inflammatory agent. It is an organochlorine compound, an aminoquinoline, a carboxylic ester, a secondary amino compound, and a monochlorobenzene. It derives from quinine. It is a conjugate acid of a mefloquine(1+).	C1=CC(=C2C(=C1)N(C=C2)CC3=C(C(=CC=C3)Cl)C=CC(=O)OCCCC(C(=O)O)O)C(=O)O
183138	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-methoxyphenyl)-beta-D-glucopyranosyloxy residue at position 7. Isolated from the plants in the Myrcia genus, it has a role as a metabolite. It is a member of flavanone glycosides, monosaccharide derivatives, and a beta-D-glucoside. It derives from an (2S)-flavanone.	CC1=C(C(=C2C(=C1O)C(=O)C[C@H](O2)C3=C(C=CC(=C3)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C)O
56655568	The molecule is a long-chain fatty acid ester isolated from the plant Simmondsia chinensis, commonly known as jojoba. It has a role as a plant metabolite and is used in cosmetics and skin care products for its emollient properties. It is an acetate ester, an oxacycle, and a macrocycle.	CC(C)[C@@H]1[C@@H]2[C@@H]([C@H]3[C@]4(CO4)[C@H]([C@@H]([C@]3(CO2)O)OC(=O)CCCCCCCCCCCCCC)OC(=O)C)[C@]5(CO5)[C@](CC[C@@]([C@@H]1OC(=O)C)(C)O)OC(=O)C
13917464	The molecule is a 1-O-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as hexanoyl. It is a 1-O-acyl-sn-glycero-3-phosphocholine and a hexanoate ester.	CCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O
102212	The molecule is a member of uridines substitutions on the ribose ring including a methoxy group at position O-5'. This structure plays a role as a prodrug, ultimately being converted to uridine upon metabolism in the body, and it can have pharmaceutical applications due to its improved stability and bioavailability properties compared to the parent compound.	CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)OC
10197842	The molecule is a sulfonium compound that is a tautomer of S-methyl-L-methionine, 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-methyl-L-methionine.	C[S+](C)CC[C@@H](C(=O)[O-])N
135563649	The molecule is an organic heteropentacyclic compound which is anthracycline, a naturally occurring or semisynthetic antibiotic that interferes with nucleotide biosynthesis by inhibiting the enzyme topoisomerase II. It has a role as an antibacterial drug, a metabolite, and an antineoplastic agent.	CC[C@@H](C)N1C2=C(C(=O)C=C(C=C2O)O)C3=C4C(=O)C(=CC(=C4C=C1)C)O
440097	The molecule is a streptomycin phosphate derivative that consists of streptomycin bearing a phosphate group at the 3''-position. It is an aminoglycoside phosphate, an antibiotic antifungal drug, and a member of streptomycins. It derives from a streptomycin. It is a conjugate base of a 3''-phospho-streptomycin(2+).	C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)O)N=C(N)N)O)N=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)OP(=O)(O)O)NC)(C=O)O
135495951	The molecule is a bifunctional aldehyde in which the two aldehyde groups are attached to a common nitrogen atom. It is a carbonyl hydrazide and a member of alkyl nitrites. It has a role as an algal metabolite and a volatile oil component.	O=CN/OC=NO
14896	The molecule is a monocyclic sesquiterpene that is cyclohexa-1,4-diene substituted by methyl groups at positions 1, 1, and 4. It has a role as a plant metabolite. It is a carbocyclic compound, an alkene, and a monocyclic hydrocarbon.	C1(=C)CCC2CCC1(CC2)C
13891595	The molecule is a tripeptide composed of L-alanine, L-aspartic acid and glycine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-aspartic acid and a glycine.	C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)O)N
448949	The molecule is a member of the class of oxindole in which the carbons at positions 2 and 3 bear a nitroxy group and a 5-bromo-1H-indole-2-yl group, respectively. It has a role as an antibacterial agent and an inhibitor of human immunodeficiency virus. It is a member of oxindoles and an organic bromide compound.	C1=CC=C2C(=C1)C(=C(N2)O)C3=C(C4=CC=CC=C4N3)Br
92122	The molecule is a member of the class of furonaphthodioxoles that is (5R,5aR,8aR)-5,8,8a,9-tetrahydro-2H-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-one substituted at position 5 by a 3,4-dimethoxyphenyl group. It has a role as an antineoplastic agent and an apoptosis inducer. It is a lignan, a furonaphthodioxole, a gamma-lactone and a member of methoxybenzenes.	COC1=CC(=CC(=C1OC)OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](C4=CC5=C(C=C24)OCO5)O
15942884	The molecule is a ketoaldonic acid in which the hydroxy group at position 2 has been replaced by an amino group and the carboxy group has been deprotonated. It is a carbohydrate derivative and an amino hexonic acid. It is a conjugate base of a 2-amino-2-dehydro-3-deoxy-D-galactonic acid. It derives from a D-galactonic acid.	C(C1[C@H]([C@@H]([C@@H](O[C@H]1[C@H](C(=O)[O-])O)N)O)O)O
5372367	The molecule is a dehydrodiconiferyl alcohol that has a role as a plant metabolite. It is a natural product isolated from several plant species including Aglaia foveolata and Viburnum erosum. It is a member of 1-benzofurans, a primary alcohol, a member of guaiacols, and a dimethoxybenzene derived from a coniferol and a sinapyl alcohol.	COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C=C3)O)OC)CC4=CC(=C(C=C4)O)OC
96	The molecule is a straight-chain saturated fatty acid that is pentane in which two of the terminal methyl groups have been oxidized to carboxy groups. It is a member of dicarboxylic acids and straight-chain saturated fatty acids. It is a conjugate acid of a glutarate.	CC(=O)CC(=O)O
53957771	The molecule is a triterpenoid, specifically an ursane-type pentacyclic triterpenoid, derived from an ursan-12-ene by a hydroxy substitution at position 3. It is a 3beta-hydroxy triterpenoid and has a role as a plant metabolite.	C[C@@H]1CC[C@H]2[C@@]1(C[C@@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C[C@@H]5CC[C@@H](C5)C=C6[CH2]O7CCCC6=O
23400779	The molecule is the N(5)-[(S)-1-carboxyethyl] derivative of L-ornithine. It is a L-ornithine derivative and a non-proteinogenic alpha-amino acid. It is a tautomer of a N(5)-(L-1-carboxyethyl)-L-ornithine dizwitterion.	CC1=CN(C=C1NCCCC[C@@H](C(=O)O)N)C=O
10657292	The molecule is a methyl phenyl(piperidin-2-yl)acetate that has R configuration alpha to the carbonyl group and S configuration at the stereocentre bearing the nitrogen. It is an enantiomer of a methyl (S)-phenyl[(R)-piperidin-2-yl]acetate.	COC(=O)[C@H]([C@@H]1CCCCN1)C2=CC=CC=C2
5978	The molecule is a vinca alkaloid cation resulting from the protonation of the two tertiary amino groups of vincristine. Major species at pH 7.3. It has a role as an antineoplastic agent. It is a conjugate acid of a vincristine.	CC[C@@]12C=CCN3[C@@H]1[C@]4(CC3)[C@H](C[C@@H]2OC(=O)C)C=CCN5C6=C(C=CC5=O)NC7=CC=C(/C=C1N6[C@]([C@H](C=CC1)C(=O)OC)(CC9=C[C@@H]8[C@@]([C@@H]4N7C)CCN9C)OC(=O)C)OC
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 and a distal oxo group and a (CH-CH3) fragment of (S) stereochemistry in the meromycolic chain.	CC[C@H](C)C(=O)CC1CC1C/C=C\C[C@H]([C@@H](CC)C(=O)[O-])O
441891	The molecule is a steroid saponin with a complex hexacyclic triterpenoid core and a variety of sugar moieties. It is found in various plants and exhibits a range of biological activities, including anti-inflammatory, immunomodulatory, and anticancer properties. It is a steroid saponin, a hexacyclic triterpenoid, a spiroketal, and a glycoside derivative. It derives from a pentacyclic triterpenoid.	C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)C)O[C@@]1(CC[C@@H](C)CO)OP9[C@H](O[C@H]([C@@H]([C@H](O9)CO)O)O)C)C
167161	The molecule is the stable isotope of iron with relative atomic mass 56.935399, 2.119 atom percent natural abundance and nuclear spin 1/2.	[57Fe]
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.	C1=C(C(=O)[C@H]2[C@@H]([C@H]1O)O2)CO
9828112	The molecule is an erythrose that is (2R,3S)-2,3,4-trihydroxybutanal, a three-dimensional structure of D-erythrose. It is an enantiomer of D-threose.	C[C@@H]1O[C@@H]([C@H]([C@@H]1O)O)CO
19371515	The molecule is a tricyclic compound where the central indene ring is bridged by a diaminopropane and a N-methylpiperidine moiety. It has a role as a central nervous system stimulant and an appetite suppressant. It is a tricyclic compound and a tertiary amine.	CN1CCC(=C2C3=CC=CC=C3N4N2C=CN=C4C=C5=CC=CC=C5)CC1
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.	C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)O
91666325	The molecule is a quassinoid isolated from Brucea antidysenterica and has been shown to exhibit in vitro cytotoxicity towards several human tumour cell lines. It has a role as a metabolite and an antineoplastic agent. It is a delta-lactone, a cyclic ether, an enoate ester, an organic heteropentacyclic compound, a pentacyclic triterpenoid, a quassinoid, a triol, an enol and a methyl ester.	CC[C@@H](C)C(=O)O[C@@H]1[C@H]2[C@@]3([C@H]([C@@H]([C@H]4[C@@]2(CO3)[C@@H](C[C@@H]5[C@@]4([C@@H](C(=O)C=C5C)O)[C@H](O1)C(=O)OC)C)O)O)C
240232	The molecule is a fatty alcohol that is 1-octanol substituted by a methyl group at position 3 and an ethyl group at position 6. It has properties as a primary alcohol and an alkyl alcohol. It derives from a hydride of an octane.	CC(C)CCCC(C)CO
440156	The molecule is a 2-hydroxypropyl dihydrogen phosphate, which is an organophosphorus oxoacid with a structure that includes a phosphate group esterified to a 2-hydroxypropyl group. It is a derivative of 2-hydroxypropane, and is a strong acidic compound due to the presence of the phosphate moiety.	C(C(OP(=O)(O)O)O)O
123886	The molecule is a differentiation-inducing factor that is pentaphenone bearing two chloro substituents at positions 3 and 5, two hydroxy substituents at positions 2 and 6 as well as a single methoxy substituent at position 4. A secreted, chlorinated molecule that controls cell fate during development of Dictyostelium cells. It has a role as a eukaryotic metabolite and a signalling molecule. It is a dichlorobenzene, a differentiation-inducing factor, a monomethoxybenzene and a member of resorcinols.	CCCCCC(=O)C1=C(C(=C(C(=C1O)Cl)OC)Cl)O
6948	The molecule is a triiodobenzoic acid with iodo substituents at the 2, 4, and 6-positions. It is a member of benzoic acids and an organoiodine compound. It is a conjugate acid of a triiodobenzoate.	C1=C(C=C(C=C1I)C(=O)O)I
5460297	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-).	C(CC(=O)[O-])[C@H](C(=O)[O-])[NH3+]
86289434	The molecule is a phenolate anion derived from the chromone family, with a 1,4-benzopyrone core substituted by a methyl group at position 2 and hydroxy groups at positions 5 and 7. Found in plants as a metabolite, it is a conjugate base of the chromone class and a member of resorcinols. It derives from a noreugenin and is the major microspecies at pH 7.3.	C1=CC(=C(OC1=O)C2=C(C=CC(=C2)O)O)[O-]
46878538	The molecule is a member of the class of nitriles, containing conjugated triple bonds and a carboxamide group. It is an organic compound resulting from the condensation of a carboxy group and a nitrile, featuring three consecutive triple bonds within the carbon chain.	C(#CC(#C)C(=O)N)C
15466	The molecule is a methoxy-1,3,5-triazine that is 6-methoxy-1,3,5-triazine-2,4-diamine bearing a single amino substituent at position 4. It is a nitrogenous base containing a 1,3,5-triazine skeleton and has a role as an antimicrobial agent. It is a methoxy-1,3,5-triazine and an amino-1,3,5-triazine. It derives from a 6-methoxy-1,3,5-triazine-2,4-diamine.	COC1=NCC(=NC1)NC
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.	C[C@@]12CC[C@@]3([C@@]([C@]1(CC4=C(O2)C=C(OC4=O)C5=CC(=C(C=C5)OC)OC)O)(C(=O)C=CC3(C)C)C)O
70698998	The molecule is a sphingomyelin containing an octadecanoyl N-acyl group and a sphing-4-enine-derived sphingoid base. It is a component of cellular membranes, and has been implicated in signaling pathways. It derives from an octadecanoic acid (stearic acid) and a sphing-4-enine.	CCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCCN)[C@@H](/C=C/CCCCCCCCCCCC)O
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-).	C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)CO)O)O)O)O
4932	The molecule is a secondary amine that is propafenone in which the pyridine nitrogen has been reduced to an amine. It is a secondary amine, a member of phenols, an aromatic ether, and a class 1C antiarrhythmic drug with local anesthetic effects. It is a biogenic amine and a conjugate base of a propafenone(1+).	CCCNCC(COC1=CC=CC=C1C(=O)CCC2=CC=CC=C2)O
71581216	The molecule is a 3-oxo-fatty acyl-CoA obtained from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxotriacontanoic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a long-chain 3-oxo-fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from a 3-oxotriacontanoic acid. It is a conjugate acid of a 3-oxotriacontanoyl-CoA(4-).	CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
135455418	The molecule is a purine nucleoside in which guanine is attached to a glycerol moiety via a beta-N(9)-glycosidic bond. It has a role as a metabolite. It is a purine nucleoside and a glycerol guanosine.	C1=NC2=C(NC1=O)N=C(NC2=O)N[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O
557527	The molecule is a long-chain fatty aldehyde that is hexadecanal substituted by a double bond between the first and second carbon atoms. It has a role as a natural product, a ligand, and an antioxidant. It is an unsaturated fatty aldehyde and a 3,4-unsaturated alkene.	CCCCCCCCCCCCCC/C=C/C=O
54733285	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 an (2E)-3-methyl-10-phenylnon-2-en-1-yl group at position 6. It has been isolated from the marine sponge of the genus Plakortis. It exhibits cytotoxicity towards a panel of human cancer cell lines and has a role as an antineoplastic agent and an animal metabolite. It is a polyketide, a member of 2-pyranones, and an ether.	CC1=C(OC(=O)C(=C1O)OC)C/C=C(\C)/CCCCCCCCC2=CC=CC=C2
98285	The molecule is a bicyclic indolizine derivative that arises from fusion of tryptophan with a pyridine ring. It is a coniine-type alkaloid, a carbamate ester, an indole alkaloid, and a pyrroloindole. It is a tautomer of a 2-methyltryptophan zwitterion.	C1CCC2=NC=CC3=C2C(=CN3)C(=O)O1
441852	The molecule is a cardenolide glycoside that consists of strophanthidin having a beta-D-glucopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl moiety attached at position 3. It is a 14beta-hydroxy steroid, a 19-oxo steroid, a 5beta-hydroxy steroid, a cardenolide glycoside, a steroid saponin and a steroid aldehyde. It derives from a strophanthidin.	C[C@H]1C[C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CC)O)O)O
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-).	C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@H]5C4=C[C@@H](C67[C@]5(CC[C@@]6([C@](OC7=O)(C)CCC(C)(C)O)O)C)O)C)OS(=O)(=O)[O-])O)O)O.C.[Na+]
151229	The molecule is a dicarboxylic amino acid which acts as a neurotransmitter in the central nervous system. It is a zwitterionic species with both a negatively charged carboxyl group and a positively charged amino group at physiological pH. It has a role as a neurotransmitter inhibitor, a human metabolite, a Daphnia magna metabolite, and a mouse metabolite. It is a proteinogenic amino acid and a serine family amino acid. It is a conjugate base of a glycinium and a guanidinoacetic acid. It is a conjugate acid of a glycinate and an oxamate.	C(C(=O)O)NCO
71581093	The molecule is a 2-oxo monocarboxylic acid anion that is derived from the S-enantiomer of pyruvic acid, with two of the methyl hydrogens substituted by phenyl and hydroxy groups. It is a 2-oxo monocarboxylic acid, a 3-hydroxy monocarboxylic acid, and a secondary alpha-hydroxy ketone. It derives from a pyruvic acid. It is a conjugate base of a (S)-3-hydroxy-2-oxo-3-phenylpropanoic acid.	C[C@@H](C1=CC=CC=C1)C(=O)C(=O)[O-]
91846847	The molecule is a cyclic trisaccharide composed of a beta-D-glucopyranose unit connected in a (1->2) linkage with two alpha-D-galactopyranose units. It is an oligosaccharide derivative found in plants and bacterial polysaccharides.	C[C@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O[C@@H]3[C@@H]([C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)O)O)O
68257	The molecule is an iodoanisole that consists of benzene bearing a single methoxy and a single iodo substituent attached to adjacent carbons, which results in a meta configuration. It has a role as a nonsteroidal anti-inflammatory drug and an anti-inflammatory agent. It is an iodoanisole and a member of the class of iodobenzenes.	COc1ccccc1I
5748580	The molecule is a pentamethoxyflavone that is myricetin in which the hydroxy groups at positions 3, 7, 3', 4' and 5' have been replaced by methoxy groups. It has been isolated from Combretum quadrangulare. It has a role as a metabolite, a plant metabolite and an antileishmanial agent. It is a pentamethoxyflavone and a monohydroxyflavone. It derives from a myricetin.	COC1=CC(=C(C=C1OC)OC)C2=C(C(=O)C3=C(C=C(C=C3O2)OC)O)OC
5460197	The molecule is an anionic form of 8-amino-7-oxononanoic acid having an anionic carboxy group at the end. It is a tautomer of an 8-amino-7-oxononanoic acid and a conjugate base of a 8-amino-7-oxononanoic acid(1-).	CC(C(CCCCCC(=O)[O-])=O)N
71296145	The molecule is a phenolate anion obtained by deprotonation of the 8-hydroxy group of (2S-3S)-versiconal hemiacetal acetate. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a (2S,3S)-versiconal hemiacetal acetate.	CC(=O)OCC[C@@H]1[C@H](OC2=C1C(=C3C(=C2)C(=O)C4=C(C3=O)C(=CC(=C4)O)O)O)O
56927734	The molecule is a dTDP-sugar having 3,6-dideoxy-3-dimethylamino-alpha-D-glucose (alpha-D-mycaminose) as the sugar component. It derives from a dTDP-D-glucose. It is a conjugate acid of a dTDP-alpha-D-mycaminose(1-).	C[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)[NH2]C)O
71581035	The molecule is an amino acid conjugate obtained by condensation of the carboxy group of 4-demethyl-7-(3-aminopropyl)wyosine with the amino group of glycine. It is a wyosine derivative, an amino-acid ester, and an organic heterotricyclic compound. It derives from a guanosine 5'-monophosphate.	CC1=C(N2C(=O)C3=C(N=C2N1)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)O)CC[C@@H](C(=O)O)N
74873	The molecule is an alkanesulfonic acid in which the alkyl group directly linked to the sulfo functionality is propyl and carries a trimethylsilyl substituent. It has a role as a NMR shift reagent. It is a sulfonic acid and an organosilicon compound.	C[Si](C)(C)CCS(=O)(=O)O
86289843	The molecule is an (omega-1)-hydroxy fatty acid that is (26R)-26-hydroxytetracosanoic 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 very long-chain fatty acid. It derives from a (26R)-26-hydroxytetracosanoic acid.	C(CCCCCCCCCCO)CCCCCCCCC[C@H](CC(=O)O)O
49852318	The molecule is the tricarboxylic acid monoanion that is the conjugate base of (S,S,S)-nicotianamine, resulting from deprotonation of the central carboxy group and zwitterion formation of the other two. One of two major microspecies at physiological pH. It is a conjugate base of a (S,S,S)-nicotianamine.	C1C[NH+]([C@@H]1C(=O)O)CC[C@@H](C(=O)O)NCC[C@@H](C(=O)O)N
104880	The molecule is a tetracyclic terpenoid with a 9(11)-double bond and a methylene group at C-10 instead of a normal methyl at that position. It is a selective inhibitor of the aromatase (oestrogen synthase) system and is used as an anti-neoplastic agent. It is a 17-oxo steroid and a 3-oxo-Delta(1),Delta(4)-steroid. It derives from a hydride of an androstane.	C[C@]12CC[C@H]3[C@H]([C@@H]1C=C[C@@H]2=O)CC(=C)C4=CC(=O)C=C[C@]34C
480872	The molecule is a member of the class of pterocarpans that is (6aR,11aR)-pterocarpan substituted by hydroxy groups at positions 1 and 9, a methoxy group at positions 3 and 13, and prenyl groups at positions 2 and 10. It has roles as a plant metabolite and a melanin synthesis inhibitor. It is a member of phenols and an aromatic ether. It derives from a (6aR,11aR)-pterocarpan.	CC(=CCC1=C(C2=C(C=C1O)OC[C@@H]3[C@H]2OC4=C(C(=C(C=C34)O)OC)CC=C(C)C)OC)C
86583436	The molecule is a hydroxy fatty acyl-CoA(4-) that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 12-hydroxyoctadecanoic acid and subsequent deprotonation of the phosphate and diphosphate OH groups. It has a role as a plant metabolite. It is a hydroxy fatty acyl-CoA(4-) and a long-chain fatty acyl-CoA(4-). It derives from a 12-hydroxyoctadecanoic acid. It is a conjugate base of a 12-hydroxyoctadecanoyl-CoA.	CCCCCCCCCCCCC(CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)O
8146	The molecule is a hydroxypolyether that is the monomethyl ether derivative of diethylene glycol. It has a role as a teratogenic agent and a solvent. It is a hydroxypolyether and a diether. It derives from a diethylene glycol.	COCCOCCO
10209	The molecule is a naphthol that is naphthalene substituted by hydroxy groups at positions 1 and 2. It has a role as an environmental contaminant and an antimicrobial agent. It is a member of naphthols and a naphthohydroquinone. It derives from a naphthalene.	CC1=CC2=C(C=CC(=C2C=C1O)O)O
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.	C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]1[C@@H]([C@H]([C@H](O[C@@H]1O[C@H]1[C@@H]([C@H]([C@H](O[C@@H]1O)CO)O)O)O)CO)O)O)O)O)O
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 organochlorine compound, a dicarboximide, a tertiary alcohol and a diol.	CN1C(=O)[C@@]2(C3=C(C4=C(C5=CC=CC=C5N4[C@@]2(C1=O)O)OC)NC6=C3C=C(C=C6))O
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.	C1[C@@H]([C@H]([C@H](O[C@]1(C(=O)[O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)[C@@H](CO)O)O)O
22848660	The molecule is an organophosphate oxoanion that is the dianion of 2'-deoxyadenosine 5'-monophosphate arising from deprotonation of both phosphate OH groups. It has a role as a Escherichia coli metabolite and a human metabolite. It is a conjugate base of a 2'-deoxyadenosine 5'-monophosphate(1-).	C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COP(=O)([O-])[O-])O
53481703	The molecule is a phosphatidylcholine O-31:2 in which the alkyl and acyl groups specified at positions 1 and 2 are (9Z)-hexadecenyl and (11Z)-nonadecenoyl respectively. It is a phosphatidylcholine O-31:2 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from a cis-vaccenic acid.	CCCCCC/C=C\CCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCC
12741	The molecule is a methyl ketone that is decane in which the methylene hydrogens at position 2 are replaced by an oxo group. It has a role as a plant metabolite and a flavoring agent. It derives from a hydride of a decane.	CCCCC(=O)CCCCC
2145	The molecule is a member of the class of pyrazolones that is barbituric acid in which the 5-position is substituted with an ethyl group and the 6-position is substituted with a 4-aminophenyl group. It is used as an analgesic, anti-inflammatory, and antipyretic agent. It has a role as a non-steroidal anti-inflammatory, an analgesic, an antipyretic, and an environmental contaminant.	CCN1C(=O)C(CC1=O)C2=CC=C(C=C2)N
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.	CC(C)N1C2=CC=CC=C2C(=C1/C=C/[C@H](C[C@H](CC(=O)[O-])O)O)C3=CC=C(C=C3)F.[Na+]
32184	The molecule is an organic thiophosphate and a pyridazinone, functioning as an organothiophosphate insecticide. It has a role as an acetylcholinesterase inhibitor and an agrochemical. It derives from a 6-hydroxy-2-phenylpyridazin-3-one.	CCOP(=S)(OCC)SC1=NNC(C=C1)=NO
9927988	The molecule is a glycosylglucose consisting of two D-glucopyranose units connected by an alpha-(1->4)-linkage. It has a role as a sweetening agent, a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a glycosylglucose and a maltooligosaccharide.	C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](OC2O)CO)O)O)O)O)O)O
5282897	The molecule is a hydroxy 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.	CCCCCCCC(C(=O)O)O
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.	C1=C(C(=C(C=C1C2=CC(=O)OC2=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O
137333836	The molecule is a 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxystearic 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 hydroxy monounsaturated fatty acid anion. It derives from a stearate. It is a conjugate base of a 2-hydroxystearic acid.	CCCCCCCCC/C=C\CCCCCCCC(C(=O)[O-])O
70789004	The molecule is a linear amino trisaccharide comprising an alpha-N-glycoloylneuraminyl residue (2->3)-linked to a beta-D-galactosyl residue, which is in turn linked (1->4) to N-acetyl-beta-D-glucosamine. It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide.	CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@@H]([C@H]([C@H](O[C@H](O2)CO)O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O)CO)O)O)O
118797927	The molecule is a polycyclic aromatic hydrocarbon with a charge-separated resonance structure. It features a positively charged nitrogen atom adjacent to an aromatic ring and two negatively charged oxygen atoms. The molecule also has conjugated double bonds and a long unsaturated hydrocarbon chain.	CC1=C([C@H](CNC1=O)O)C2=CC=CC(=C2)[O-]
70680373	The molecule is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 20 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.	CCCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCC(C)C)O)O
73443131	The molecule is a cytochalasan alkaloid found in various fungi. It has a role as an antineoplastic agent and a fungal metabolite. It is a cytochalasan alkaloid, a member of indoles, and a macrocycle.	C[C@H]1C/C=C/[C@H]2C=C([C@H]([C@@H]3[C@]2(C(=O)N[C@H]3CC4=CC=CC=C4)OC(=O)O/C=C/[C@@H](C1=O)C)C)C
131801249	The molecule is an ent-kaurene diterpenoid consisting of a tricyclic skeleton with hydrogens at positions 2beta and 3beta 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.	C[C@H]1[C@H]2CC[C@H]3[C@]([C@@H]2CC(=C1C=C)O)(CCCC3(C)C)C
439586	The molecule is a trisaccharide consisting of beta-D-galactopyranose, alpha-D-glucopyranose and D-glucopyranose residuce joined in sequence by (1->4) glycosidic linkages. It derives from a maltose and an alpha-lactose.	C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O
56935841	The molecule is a hydroperoxy fatty acid that features an (8E)-octadecenoic acid backbone with a 9-hydroperoxy group and a single S-stereocenter at C-9. It is a long-chain fatty acid and a derivative of oleic acid. It is a conjugate acid of a 9-hydroperoxy-8E-octadecenoate.	CCCCCCCC[C@@H](/C=C/CCCCCCC(=O)O)OO
5280719	The molecule is a prostaglandins E. It derives from a prostaglandin E1. It is a conjugate acid of a 15-dehydro-prostaglandin E1(1-).	CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1C/C=C\CCCC(=O)O)O)O
56927974	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.	C[C@H](CCC=C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4C(=O)O)O)C)C
42586	The molecule is a methyl N-(2,6-dimethylphenyl)-N-(methoxyacetyl)alaninate that is the more active R-enantiomer of metalaxyl. A systemic fungicide, it is active against phytopathogens of the order Peronosporales and is used to conrtrol Pythium in a number of vegetable crops. It has a role as an agrochemical. It is a methyl N-(2,6-dimethylphenyl)-N-(methoxyacetyl)alaninate, a D-alanine derivative, an acylamino acid fungicide and an anilide fungicide. It derives from a D-alanine. It is an enantiomer of a (S)-metalaxyl.	CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)COC
441460	The molecule is a dihydroxy monocarboxylic acid that is octadecanoic acid in which the two hydroxy groups are located at positions 9S and 10R. It has a role as a Brassica napus metabolite. It is a dihydroxy monocarboxylic acid and a hydroxyoctadecanoic acid. It derives from an octadecanoic acid. It is an enantiomer of a (9R, 10S)-dihydroxyoctadecanoic acid.	CCCCCCCC[C@@H]([C@H](CCCCCCCC(=O)O)O)O
64961	The molecule is a member of the quinazoline class of compounds, comprising a benzene ring ortho fused to the N-1 and C-4 positions of a pyrimidine ring. It is a mancude organic heterobicyclic parent, a naphthalenoid, a polycyclic heteroarene and a member of quinazolines.	C1=CC=C2C(=C1)NC3=C2C=CC=N3
25201261	The molecule is a conjugate acid of an isoquinoline alkaloid featuring a complex polycyclic structure characterized by an isoquinoline core fused with five-membered and six-membered nitrogen-containing heterocyclic rings. It has a positively charged iminium group and a methoxycarbonyl group. It is a derivative of berberine.	COC(=O)C1=CO[C@H]([C@@H]([C@@H]1C[C@H]2C3=C(CC[NH3+]2)C4=CC=CC=C4N3)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
193412	The molecule is a monocarboxylic acid that is cyclopentane substituted with an oxo group at C-1, a double bond between C-1 and C-2, and a 2-oxopropanoyl group at C-3. It is a conjugate acid of a cyclopent-1-en-1-yl(2-oxopropanoate).	C=C1CC1C(C(=O)O)=O
135886618	The molecule is a styrylquinoline chloroanalog, with the phenyl group at position 2 substituted by a hydroxy group, and the quinoline moiety linked to a phenyl ring via a double bond. It is an anti-angiogenesis agent, preferentially antagonizing cysteinyl leukotriene receptor 1 and inhibiting the cysteinyl leukotriene pathway. The compound exhibits potential in the management of inflammation and can form a salt with positively charged ions like HCl.	C1=CC2=C(N=CC(=C2)/C=C/C3=CC=C(C=C3)O)C=C1.Cl
6440013	The molecule is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 4-hydroxycinnamic acid. It derives from a coenzyme A and a 4-hydroxycinnamic acid. It is a conjugate acid of a 4-hydroxycinnamoyl-CoA(4-).	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)/C=C/C4=CC=C(C(=C4)O)O)O
485154	The molecule is a hydrochloride salt resulting from the mixture of equimolar amounts of FR901469 and hydrogen chloride. It is isolated from an unidentified Fungus and exhibits antifungal and antipneumonic activities. It has a role as a metabolite, an antimicrobial agent and an antifungal agent. It contains a FR901469(1+).	CCCCCCCCCCCCC[C@@H]1CC(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2C[C@@H](C[C@H]2C(=O)N[C@@H](C(=O)N[C@H](C(=O)N3CC[C@@H]([C@H]3C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C(=O)N[C@H](C(=O)O1)CCCN)[C@@H](C)O)[C@@H](CC(=O)N)O)O)[C@@H](C)O)[C@@H](C)O)O)C(C)C)CC4=CC=C(C=C4)O)C)[C@@H](C)O.Cl
51037954	The molecule is a dipeptide composed of L-alanine and L-cysteinamide joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine and a L-cysteinamide.	C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)O)NC(=O)[C@H](CS)N
145946113	The molecule is a nucleobase analogue that is uracil substituted with a (2-hydroxyethyl)amino group at position 6 and an (E)-(2-oxopropylidene)amino group at position 5; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). It has a role as an epitope. It is a pyrimidone and a nucleobase analogue. It derives from a uracil.	CC(=O)C=NC1=C(NC(=O)NC1=O)NCCO
24425	The molecule is a monovalent inorganic anion obtained by deprotonation of the hydroxyl group in chromic acid. It is a chromium oxoanion and a monovalent inorganic anion. It is a conjugate base of a chromic acid.	O[Cr](O)(O)O
73145	The molecule is a pentacyclic triterpenoid that is dammarane in which one of the hydrogens of the methyl group at position 20 has been replaced by a hydroxy group. It has a role as a plant metabolite. It is a pentacyclic triterpenoid and a secondary alcohol. It derives from a hydride of a dammarane.	C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(C[C@H]5O)(C)C)C)C)C)(C)C)O
23724539	The molecule is a carboxylic ester that is a member of 17-membered macrolides, derived from a narbomycin and a methyl 2,3,4-trihydroxy-6-methylbenzoate. It is an antibiotic active against Gram-positive bacteria, including strains resistant to other antibiotics. It has a role as a bacterial metabolite and an antibiotic.	CC[C@H]1C(=C/C=C/C=C(N)/C(=O)O)[C@@H](C)[C@H](C[C@@]2(C(=O)O[C@H]([C@H](C[C@@H]12C)O)O)C)C(C)C
71668333	The molecule is a polyunsaturated oxo fatty acid anion that is the conjugate base of 12-oxo-ETE. It is an oxo fatty acid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion and an oxo-ETE anion with (5Z, 8Z, 10E, 14Z) double bond stereochemistry. It is a conjugate base of a 12-oxo-ETE.	CCCCC/C=C\C(=O)/C=C/C=C\C/C=C\CCCC(=O)[O-]
16061339	The molecule is a cholesterol ester obtained by the formal condensation of cholesterol with Eicosanoic acid. It has a role as a mouse metabolite. It derives from an eicosanoic acid.	CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C
86289282	The molecule is a 1-alkyl-sn-glycero-3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-oleoyl-sn-glycero-3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-oleoyl-sn-glycero-3-phosphate. It derives from an oleic acid.	CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COP(=O)([O-])[O-])CO
568153	The molecule is a dioxolane that is 1,3-dioxolane core substituted with an alkyl chain consisting of 17 carbon atoms at position 2 and a methyl group at position 5. It is a dioxolane and a cyclic acetal with a long-chain hydrocarbon moiety. It derives from a hydride of a 1,3-dioxolane.	CCCCCCCCCCCCCCCC1OC(CO1)C(C)C
72715762	The molecule is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 21 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.	CCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O
71815	The molecule is a 5-nitroimidazole derivative with a methyl and a 2-hydroxyethyl group at positions 1 and 2, respectively. It has activity against anaerobic bacteria and protozoa and is used as an antiprotozoal, antibacterial agent. It has a role as an antibacterial drug, an antimicrobial agent, an antiparasitic agent, and an antitrichomonal drug. It is a member of imidazoles, a C-nitro compound, and a secondary alcohol.	CC1=NC=C(N1CCO)[N+](=O)[O-]
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.	COC1=CC=C(C=C1)C2=NN=C(O2)C(=O)N3CC(C3)OCC4=CC=C(C=C4)N5C(=O)C(=O)N(CC5)C6CCCO6
160635	The molecule is a guanidinopropionic acid derived from L-alanine in which the methyl group is replaced by a guanidine group. It is an L-alpha-amino acid and has been shown to be a potent hypoglycemic agent. It derives from a propionic acid and it is a tautomer of L-guanidinopropionic acid zwitterion.	C(C(=N)N)N[C@@H](C(=O)O)N
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.	CCCCOC(=O)C1=CC=C(C=C1)N
86289511	The molecule is a nucleotide-sugar oxoanion that is the conjugate base of dTDP-D-ravidosamine arising from deprotonation of the diphosphate OH groups and protonation of the tertiary amino group; major microspecies at pH 7.3. It is a conjugate base of a dTDP-D-ravidosamine.	C[C@H]1[C@@H]([C@@](C[C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)(C)[NH3+])OC
441082	The molecule is a steroid alkaloid that is huperzine A with N-dimethylamino substitution at positions 1 and 16 (the 1beta,16S stereoisomer). It exhibits antiplasmodial and anticancer activities. It is a steroid alkaloid, an organic heterotetracyclic compound, and a tertiary amino compound. It derives from a huperzine A.	C[C@H]1[C@H](CN(C)C)CC=C2C1C[C@H](N(C)C)[C@@]3(C2=CCCC3)C
24778518	The molecule is a phosphatidylcholine 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 phosphatidylcholine 38:4 and a 1-acyl-2-arachidonoyl-sn-glycero-3-phosphocholine. It derives from an octadecanoic acid.	CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
6341	The molecule is a member of the class of alkylamines that is ethane carrying an amino group at position one. It is a primary aliphatic amine, a member of alkylamines, and a conjugate base of an ethylaminium cation.	CCN
54694265	The molecule is a 3,5-dichloro-4-hydroxybenzoate anion resulting from the deprotonation of the hydroxyl group of 3,5-dichloro-4-hydroxybenzoic acid. It is a hydroxybenzoate and a chlorobenzoate. It is a conjugate base of a 3,5-dichloro-4-hydroxybenzoic acid.	C1=C(C(=C(C=C1Cl)O)Cl)C(=O)[O-]
5324346	The molecule is a tertiary carbinolamine that is a substituted carbamate with a fluorinated aromatic ring. It has an oxime double bond, an N-linked ethoxyethyl group, and a phenyl group substituted by three fluoro atoms. It may have potential applications in the field of medicinal chemistry and drug discovery.	CC(C)(C)C1=CC=C(C=C1)C(=NOCCN)C2=CC=CC(=C2)OC
91856391	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.	C([C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2[C@H]([C@H](OC([C@@H]2O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)CO)O)O)O)O)O
91666451	The molecule is an organophosphate oxoanion obtained by deprotonation of the carboxy and phosphate OH groups of a 9,10-dihydroxyoctadecanoic acid. It is a carboxyalkyl phosphate and a hydroxy monocarboxylic acid anion. It derives from an octadecanoic acid. It is a conjugate base of a (9R,10R)-9,10-dihydroxyoctadecanoic acid.	CCCCCCCC[C@H]([C@H](CCCCCCCC(=O)[O-])OP(=O)([O-])[O-])O
71768081	The molecule is a single-stranded DNA oligonucleotide comprised of four deoxyadenosine, two thymidine residues and one deoxycytidine residue connected by 3'->5' phosphodiester linkages in the sequence AATTCAA.	CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O[C@H]3C[C@@H](O[C@@H]3CO)N4C=NC5=C4N=C(NC5=O)N)OP(=O)(O)OC[C@@H]6[C@H](C[C@@H](O6)N7C=CC(=NC7=O)N)OP(=O)(O)OC[C@@H]8[C@H](C[C@@H](O8)N9C=NC1=C9N=C(NC1=O)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C(N=CN=C21)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=CC(=NC1=O)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=CC(=NC1=O)N)O
86290136	The molecule is a steroid acid that is 23,24-bisnor-chol-4-en-22-oic acid bearing an additional oxo substituent at position 3. It is a steroid acid and a 3-oxo-Delta(4) steroid. It is a conjugate acid of a 3-oxo-23,24-bisnorchol-4-en-22-oate. It derives from a hydride of a pregnane.	C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)C(=O)[O-]
137333847	The molecule is a steroid acid anion that is the conjugate base of 3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylic acid, obtained via deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylic acid.	C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H]([C@@]5(C)C(=O)[O-])O)C)C
137349618	The molecule is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position, a hexacosanoyl group attached to the nitrogen, and a 2-butenoyl group at the O-3 position. It derives from an alpha-D-galactose and a hexacosanoic acid.	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCC=C)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O
86289288	The molecule is a pyrrolizine alkaloid that is derived from jacobine by the replacement of the 8-hydroxy group with a hydron. It has a role as a Jacobaea metabolite. It is a macrocyclic lactone, an olefinic compound, an organic heterotricyclic compound, a pyrrolizine alkaloid, and a tertiary amine oxide. It derives from a jacobine.	C[NH+1]1CCC2=C(C=CC(=C2)O)C(=C3[C@H]1C(=C4[C@@H]([C@H](OC(=O)/C(C[C@@H]5[C@@H](O4)CC(=O)[C@H]5C)/C(C#N)(C6=CC=CC=C6N(C)C)=[NH+])[C@H]3OC)C)OOC
15924888	The molecule is a bufadienolide glycoside that is 3,5,11,14-tetrahydroxy-12,19-dioxobufa-20,22-dienolide attached to a 3-O-acetyl-4,6-dideoxy-beta-D-arabino-hexopyranosyl residue at position 3 via a glycosidic linkage. It has a role as a plant metabolite. It is a bufadienolide glycoside, a monosaccharide derivative, a steroid aldehyde, a 19-oxo steroid, a 5beta-hydroxy steroid, an 11alpha-hydroxy steroid, a 14beta-hydroxy steroid and a secondary alpha-hydroxy ketone. It derives from a bufanolide.	C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@@]3(CC[C@@H](C4)O)OC(=O)CCCCC)C)O)O
71464507	The molecule is an O-acylcarnitine having stearoyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, a carboxylic ester and an ammonium betaine. It derives from a carnitine.	CCCCCCCCC/C=C\CCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
174734	The molecule is a member of anthracyclines and morpholines with an aromatic nitrile group. It has a role as a topoisomerase inhibitor and an antineoplastic agent. It is an anthracycline antibiotic, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It derives from a doxorubicin.	C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CN)O)N6CCO[C@@H](C6)OC)O
5169	The molecule is a member of the class of benzimidazoles that is benzimidazole carrying a 4-fluorophenyl and a 4-(hydroxyphenyl) substituent at positions 2 and 6 respectively. It has a role as a MEK inhibitor and an antineoplastic agent. It is a member of benzimidazoles, a member of fluorobenzenes and a monohydroxybenzene.	C1=CC=C(C=C1)N2C=C(N=C2C3=CC=C(C=C3)F)C4=CC=NC=C4
53477625	The molecule is a linear amino trisaccharide consisting of a sequence of beta-D-galactose, N-acetyl-beta-D-glucosamine, and beta-D-galactose residues, linked (1->4) and (1->3). It has a role as an epitope and is an amino trisaccharide, and a glucosamine oligosaccharide.	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)O)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O
518964	The molecule is a chloroacetate anion that is an acetate derivative carrying a chloro substituent at the 2-position. It is a conjugate base of a chloroacetic acid. It derives from a chloroacetic acid and an acetic acid. It is the conjugate base of an acetic acid and a chloroacetic acid.	C(C(=O)[O-])Cl
103996	The molecule is an acetamide where one of the hydrogens attached to the nitrogen is substituted by a para-chlorophenyl ring bearing an amino group in the para position. It is a member of acetamides and a member of monochlorobenzenes. It derives from an acetic acid and a 4-chloroaniline.	CC(=O)N(C1=CC=C(C=C1)NC2=CC=C(C=C2)Cl)C3=CC=CC=C3
46846236	The molecule is an S-acyl-4'-phosphopantetheine obtained by formal condensation of the thiol group of D-pantetheine 4'-phosphate with the carboxy group of octanoic acid. It has a role as a mouse metabolite. It derives from an octanoic acid. It is a conjugate acid of a S-octanoyl-4'-phosphopantetheine(2-).	CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O
11313622	The molecule is a sulfonamide consisting of a biphenyl core with a 4-sulfamoylphenyl group at the 4-position and a 4-aminophenyl group at the 2-position. It is a sulfonamide, an aminophenyl, and a biphenyl compound.	C1=CC=C(C=C1)C2NCC(S2)=N(C3=CC=CC4=CC=CC=C43)C(=O)C(=O)N
6857451	The molecule is the L-enantiomer of idaric acid. It is a conjugate acid of a L-idarate(1-). It is an enantiomer of a D-idaric acid.	[C@H]([C@@H]([C@H](C(=O)[O-])O)O)([C@H](C(=O)[O-])O)O
122391271	The molecule is a beta-D-glucoside that is the 2-aminoethyl glycoside of a disaccharide consisting of beta-D-glucosyl and beta-D-glucuronosyl residues linked (1->4). It is a beta-D-glucoside and a disaccharide derivative.	C(CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)N
6436639	The molecule is a (1E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-ol that has 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.	CC(C)(C)[C@@H](/C(=C\C1=CC=C(C=C1)Cl)/N2C=NC=N2)O
70698388	The molecule is a pyrimidine 2'-deoxyribonucleoside conjugated with a p-aminobenzoic acid moiety through an amide bond. It has roles as an antibacterial and an antifolate. The p-aminobenzoic acid portion of the molecule inhibits bacterial dihydropteroate synthetase, an enzyme involved in folic acid synthesis, making it effective as an antibacterial agent. It derives from a thymine and p-aminobenzoic acid.	CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COC(=O)CC(=O)OCC(=O)N)O
5479539	The molecule is a cephalosporin derivative with a fused bicyclopyridinium group at position 3 of the cephem skeleton and a 1,3-thiazole ring carrying oxime and amide groups. It exhibits antibacterial activity and is a conjugate base of the corresponding cephalosporin carboxylic acid.	CO/N=C(/C1=NSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)C[N+]4=C5CCCC5=NC4)C(=O)[O-]
62712	The molecule is a hydrate that is an iron(II) sulfate monohydrate. It is used as a source of iron in the treatment of iron-deficiency anemia. 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.	O.[O-]S(=O)(=O)[O-].[Fe+2]
72193699	The molecule is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of 3-oxodecanedioic acid. It is a conjugate acid of a 3-oxodecanedioyl-CoA(5-).	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCCCCCC(=O)O)O
71627173	The molecule is a peptidic compound with potential utility in the treatment of Alzheimer's disease as a gamma-secretase modulator. It features a backbone of L-leucyl-L-phenylalaninamide and is modified with a PEGylated tert-butoxycarbonyl group, a secondary alcohol, a carbamate ester, and several disulfide bonds. The molecule also contains a peptide-like substructure and may act as a peptidomimetic.	CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)[C@H](CC2=CC=CC=C2)C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)OC(C)(C)C)OSSC[C@@H]4C[C@@H](O)CC5NC(=O)[C@@]5(C)N4
419775	The molecule is a benzylisoquinoline alkaloid consisting of a tetrahydroisoquinoline core substituted at positions 1, 2, 6, and 7 by methoxy groups. It is an aromatic ether, a benzylisoquinoline alkaloid, and an organic heterotetracyclic compound. Derives from an isoquinoline nucleus.	C1CN2C(=CC3=C2C4=C(C=C3)NC5=CC=CC=C54)C(C1)O
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.	C1CSS[C@H]1CCCCC(=O)O
442422	The molecule is a sesquiterpenoid aldehyde with a cyclobutyl ring, formed by the partial reduction of the endocyclic double bond in α-methylene-γ-butyrolactone. It is a sesquiterpenoid, a carbobicyclic compound, an aldehyde, and a member of cyclobutanes.	CC1CCC(C1C=O)C(C=O)C=C
71508666	The molecule is a dihydroxydocosahexaenoic acid that is (4Z,7Z,11E,13E,15Z,19Z)-docosahexaenoic acid in which the two hydroxy substituents are located at positions 10 and 17 (the 10S,17R-stereoisomer). It is a specialized pro-resolving mediator with potential anti-inflammatory properties and roles in neuroprotection, hepatoprotection, and apoptosis inhibition. It is a secondary allylic alcohol and a human xenobiotic metabolite derived from docosahexaenoic acid.	CC/C=C\C[C@H](/C=C/C=C\C=C\[C@H](C/C=C\C/C=C\CCC(=O)O)O)O
86583413	The molecule is a 1-acyl-sn-glycero-3-phosphoserine(1-) that is the conjugate base of 1-heptadecanoyl-sn-glycero-3-phosphoserine; major species at pH 7.3. It is a conjugate base of a 1-heptadecanoyl-sn-glycero-3-phosphoserine.	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@@H](C(=O)[O-])[NH3+])O
72715816	The molecule is an anthracycline antibiotic that is 13-deoxydaunorubicin substituted at position 10 by a carboxy group. It is an aminoglycoside, an anthracycline antibiotic, a deoxy hexoside, a monosaccharide derivative, a hydroxy monocarboxylic acid and a member of p-quinones. It derives from a daunorubicin. It is a tautomer of a 10-carboxy-13-deoxydaunorubicin zwitterion.	COC1=C(C2=C(C3=C1C(=O)C4=C(C3=O)C=CC=C4O)C(C[C@@H]([C@@H]2[C@@H]([C@]5(C(=O)C[C@@H](O5)C)O)N)O)OC)O
135563791	The molecule is cyclic tetraadenylate; major species at pH 7.3. It is an adenyl ribonucleotide, a cyclic oligonucleotide and an organophosphate oxoanion.	C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(OC[C@H]5[C@H]([C@@H]([C@H]([C@@H](O5)N6C=NC7=C(N=CN=C76)N)O)OP(=O)(OC[C@@H]8[C@H]([C@@H]([C@H]([C@@H](O8)N9C=NC1=C(N=CN=C19)N)O)OP(=O)(OC[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O1)[O-])[O-])[O-])[O-])[O-])[O-])[O-]
49791945	The molecule is a N-glycosyl compound, a ribose monophosphate, a member of imidazoles and a monocarboxylic acid. It is a conjugate acid of a [1-(5-phosphonatoribosyl)imidazol-4-yl]acetate(3-).	C(=O)[O-]CC1=CN(C=N1)[C@@H]2[C@H]([C@@H]([C@@H](O2)COP(=O)([O-])[O-])O)O
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 with S-configuration. It is a member of thiophenes, an aromatic amide, an ether and an organochlorine compound.	C[C@H](CN(CC(=O)NC1=CC(=C(S1)C)C)OC)C
70698350	The molecule is a conjugate acid of precorrin-6A, an intermediate in the biosynthesis of vitamin B12 from uroporphyrinogen III, featuring six methyl groups introduced into the tetrapyrrole framework and ring contraction.	C[C@@]\1([C@@H](C2=N[C@@](CC3=[C@@H](C(=N/C2=C\C4=C(C(=C(N4)CC5=C(C(=C(C3)N5)CC(=O)[O-])CCC(=O)[O-])CC(=O)[O-])/[N-]1)C)(C)CC(=O)[O-])CCC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]
86289619	The molecule is an N-hexadecanoylphytosphingosine-1-phosphoethanolamine featuring an hexadecanoyl and phytosphingosine group joined through a peptide linkage and a hydrophilic phosphate-ethanolamide head group. It derives from N-hexadecanoylphytosphingosine.	CCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCCN)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O
60834	The molecule is a chiral secondary amine that contains a benzothiophene and a dibenzazepine ring. It is a selective serotonin re-uptake inhibitor and has a role as an antidepressant. It's a hydrochloride salt of the amine, and the molecule is a chloride and an organic thiophene.	C[C@]1(CN(CCN1C(=O)C2=CC=C(C=C2)OC)CCCC3=CC=CC=C3)C.Cl
9889323	The molecule is a hexanitro compound that is 3,5,7-trinitro-1,3,5,7-tetraazabicyclo[3.3.1]nonane in which all six of the hydrogens attached to the nitrogens have been replaced by nitro groups. It is an extremely powerful explosive compound. It has a role as an explosive and is a member of 1,3,5,7-tetraazabicyclo[3.3.1]nonanes and a hexanitro compound.	C1N2CN3CN4CN1[C@H]2N([C@H]34)[N+](=O)[O-]
17204	The molecule is a member of azobenzenes with a 4-(diethylamino)phenylazo group at the 4-position of the phenyl ring. It has a role as a dye and an allergen. It is a secondary arylamine and a member of azobenzenes. It derives from an azobenzene.	CCN(CC)C1=CC=C(C=C1)N=NC2=CC=C(C=C2)N(CC)CC
3617485	The molecule is an organic heterocyclic compound that is 1,9-dimethyl-3H-phenoxazin-3-one carrying additional amino and 7-(diethylamino) substituents. It has a role as a fluorochrome and a histological dye. It is an organic heterotetracyclic compound, a tertiary amine and an organic cation.	COC1=CC2=C(C=C1)N=C3C=CC(=[N+](CC)CC)C=C3S2.CN=C1C=CC2=NSC3=C2C=C(C=C3)N.[Zn-2](Cl)(Cl)(Cl)Cl
24755496	The molecule is a tricarboxylic acid monoanion resulting from the loss of two protons from the carboxylic acid groups. It is a conjugate base of a homoisocitric acid and a conjugate acid of a homoisocitrate(2-).	C(CC(=O)[O-])C(C(C(=O)O)O)C(=O)[O-]
91851341	The molecule is a disaccharide consisting of alpha-D-xylose and beta-D-glucose linked via a 1->2 glycosidic bond. It derives from an alpha-D-xylose and a beta-D-glucopyranose.	C1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)CO)O)O)O)O
224389	The molecule is an alpha, omega-diamino dicarboxylic acid that is hexanedioic acid substituted by amino groups at positions 1 and 6. It is an alpha, omega-diamino dicarboxylic acid and a hexanedioate. It derives from a hexanedioic acid.	C(CC(C(=O)O)N)CC(=O)O
53356665	The molecule is a natural isoprenoid compound that consists of L-cysteine with a long side-chain consisting of nine isoprene units. It is a tautomer of a S-[(7Z,11E)-farnesyl]-L-cysteine zwitterion.	CC(=CCC/C(=C/CC/C(=C/CSC[C@@H](C(=O)O)N)/C)/C)C[C@@H](O)C
440171	The molecule is a cyclic ester of glycerol and orthophosphoric acid with glycerol forming a five-membered ring. The molecule is also known as a cyclic glycerol phosphate, which is an important intermediate in the formation of phospholipids and triglycerides.	C1C(C(OP(=O)(O1)O)O)O
70678705	The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoic acid. It is a polyunsaturated fatty acyl-CoA and a long-chain fatty acyl-CoA. It derives from a (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-CoA(4-).	CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
122164861	The molecule is an organophosphate oxoanion arising from deprotonation of both free diphosphate OH groups of beta-D-Glc-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol It is a conjugate base of a beta-D-Glc-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol.	CC(=CCC/C(=C/CC/C(=C/CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\COP(=O)([O-])OP(=O)([O-])O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C
5321010	The molecule is a bicyclogermacrene found in several plant species and exhibits antimicrobial, antitumor, and antioxidant activities. It has a role as a plant metabolite, an antineoplastic agent, an antimicrobial agent, and an antioxidant. It is a sesquiterpene, a monocyclic sesquiterpene ketone, a secondary alcohol, and an organic heterotricyclic compound.	C[C@@]12CCC[C@]3([C@@H]1[C@@]45[C@@H]2CCC[C@]4(CC([C@](C5=O)(C(=O)CO)O)O)C)CCC(C)(C=C)C}3
25201443	The molecule is a zwitterionic form of a beta-amino acid with a protonated amino group in the side chain and a deprotonated carboxyl group. It is a conjugate acid-base pair of a 3-aminobutanoic acid and a 3-aminobutanoic acid zwitterion.	CCCC(C(=O)[O-])[NH3+]
131801223	The molecule is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and a 24-phenyltetracosanoyl group attached to the nitrogen. It derives from an alpha-D-galactose.	CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCCCCCCCCCCCCCCCC2=CC=CC=C2)O)O
688070	The molecule is a member of the class of (trifluoromethyl)benzenes consisting of trans-cinnamic acid having a trifluoromethyl substituent at the 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.	C1=CC=C(C(=C1)/C=C/C(=O)O)C(F)(F)F
5462311	The molecule is elemental boron, a simple substance consisting of boron atoms that has metallic and nonmetallic properties. It has a role as a dopant and a reducing agent. It is a monoatomic boron and a metalloid element.	[B]
91698819	The molecule is a beta-diketone that is tetracosane in which the methylene hydrogens at positions 10 and 12 have been replaced by oxo groups. It has a role as a metabolite, and it derives from a hydride of a tetracosane.	CCCCC(=O)CCCC(=O)CCCCCCCCC
442426	The molecule is a diastereoisomeric dialdehyde that has a cyclohexanecarbaldehyde skeleton, substituted by a hydroxymethyl group at position 3 and a methyl group at position 5. It is a dialdehyde, a secondary alcohol and a cyclic ketone.	C[C@H](C=O)[C@H]1[C@@H](C(C)=[C@]1(CC(=O)C)O)C
47499	The molecule is a cephalosporin antibiotic with a nitrocefin core structure. It has a role as an antibacterial agent. It is an organic heterotrimeric compound, an aziridine compound, an aromatic amide and an oximino-heterodetic cyclic peptide.	CO[C@@]1([C@@H]2N(C1=O)C(=C(CC2=O)C(=O)O)C(=O)O)NC(=O)[C@@H](C3=CC=C(C=C3)O)SC4=NN=NN4
8184	The molecule is a fatty alcohol that is undecane in which one of the terminal methyl hydrogens is replaced by a hydroxy group. It has a role as a fungal metabolite and a volatile oil component. It is a primary alcohol, a fatty alcohol, and a member of undecanols. It derives from a hydride of an undecane.	CCCCCCCCCCC(O)
135460129	The molecule is an organic chloride salt composed of 1-carbamoyl-7-(dimethylamino)-3,4-dihydroxyphenoxazin-5-ium and chloride ions in a 1:1 ratio. A histological dye used in solution with an iron alum mordant as a hematoxylin substitute in the H&E stain. It has a role as a histological dye and a fluorochrome. It contains a Gallamin blue(1+).	CN(C)C1=CC2=C(C=C1)NC3=C(O2)C(=O)C(=O)C=C3C(=O)[NH3+].[Cl-]
