mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>OC1C(O)c2c(O)cc(O)cc2OC1c1cc(O)c(O)c(O)c1</smiles> is A flavanol that is 3,4-dihydro-2H-chromene which is substituted at positions 3, 4, 5, and 7 by hydroxy groups, and at position 2 by a 3,4,5-trihydroxyphenyl group. It is also related to or classified as glycol .  It is also related to or classified as catechols .  It is also related to or classified as secondary alcohol . It is also related to or classified as polyphenol, resorcinols, hydroxyflavan.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](CCCCCCCCCCC(C)CC)O</smiles> is a ceramide obtained by formal condensation of the carboxy group of docosanoic acid with the amino group of 14-methylhexadecasphinganine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from a docosanoic acid.
The molecule <smiles>COc1cc(cc(OC)c1O)[C@H]1[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](CO)Cc2cc(OC)c(O)c(OC)c12</smiles> is (2S,3R,4R)-3a-[(beta-D-glucopyranosyl)oxy]lyoniresinol. It has the role of metabolite. It is also related to or classified as lignan .
The molecule <smiles>Cc1ncc(COP([O-])([O-])=O)c(CO)c1O</smiles> is dianion of pyridoxine 5'-phosphate. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as vitamin B6 phosphate anion.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC)CO[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[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O</smiles> is a methyl glycoside that is beta-D-Gal-(1->4)-[beta-D-Gal-(1->4)-beta-D-Glc-(1->6)]-beta-D-GlcNAc in which the hydroxy group at the reducing-end anomeric centre is methylated. It derives from a beta-D-Galp-(1->4)-[beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)]-beta-D-GlcpNAc.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)NCCOP(=O)(O)OC[C@@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)O</smiles> is an N-acyllysophosphatidylethanolamine in which the N-acyl group is specified as icosanoyl while the phosphatidyl acyl group is specified as oleoyl; major species at pH 7.3. It derives from an oleic acid and an icosanoic acid. It is a conjugate acid of a N-icosanoyl-1-oleoyl-sn-glycero-3-phosphoethanolamine(1-).
The molecule <smiles>CC(C)=CCC\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\Cc1cc(ccc1O)C([O-])=O</smiles> is A 4-hydroxy-3-polyprenylbenzoate in which the polyprenyl chain contains 10 prenyl units; major species at pH 7.3. It is also related to or classified as 4-hydroxy-3-polyprenylbenzoate.
The molecule <smiles>C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)N</smiles> is a dipeptide formed from L-alanyl and L-aspartic acid residues. It has a role as a metabolite. It is a conjugate acid of an Ala-Asp(1-).
The molecule <smiles>COc1cc(cc(OC)c1O)[C@@H]1[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](CO)Cc2cc(OC)c(O)c(OC)c12</smiles> is (2R,3S,4S)-3a-[(beta-D-glucopyranosyl)oxy]lyoniresinol. It has the role of metabolite. It is also related to or classified as lignan .
The molecule <smiles>OC[C@H]1OC(OP(O)(=O)OP(O)(O)=O)[C@H](O)[C@@H]1O</smiles> is D-ribose 1-diphosphate. Its functional parent is D-ribose. It is also related to or classified as ribose diphosphate.
The molecule <smiles>CC(=O)NCCC[C@@H](C(=O)[O-])NC(=O)C</smiles> 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.
The molecule <smiles>CN(C)N</smiles> is A member of the class of  hydrazines that is  hydrazine substituted by two methyl groups at position 1. It has the role of fuel. It has the role of carcinogenic agent. It has the role of teratogenic agent. Its functional parent is hydrazine. It is also related to or classified as hydrazines .
The molecule <smiles>C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl</smiles> is a polychlorobiphenyl that is biphenyl in which all of the hydrogens are replaced by chlorines. It is a polychlorobiphenyl and a member of pentachlorobenzenes.
The molecule <smiles>Nc1nc2[nH]cc(C[NH2+][C@H]3[C@H]4O[C@H]4[C@H](O)[C@@H]3O)c2c(=O)[nH]1</smiles> is an organic cation that is the conjugate acid of epoxyqueuine, obtained by protonation of the secondary amino group; major species at pH 7.3. It is a conjugate acid of epoxyqueuine. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>CC(C)C1=CC2=C(C=C1)C=C(C=C2)C(C)C</smiles> is a member of the class of napthalenes that is naphthalene which is substituted by an isopropyl group at positions 2 and 6. It is a plant growth regulator which inhibits the sprouting of potatoes during storage. It has a role as a plant growth retardant and an agrochemical.
The molecule <smiles>COc1cc2CCN(C)C(=O)c2cc1OC</smiles> is N-methylcorydaldine. It has the role of metabolite. It is also related to or classified as quinolone.
The molecule <smiles>CCCCCCCC[C@@H]([C@H](CCCCCCCC(=O)O)OP(=O)(O)O)O</smiles> is an optically active 9-(phosphonooxy)-10-hydroxy derivative of stearic acid with (9S,10S)-configuration. It is a carboxyalkyl phosphate and a hydroxyalkyl phosphate. It derives from an octadecanoic acid. It is a conjugate acid of a (9S,10S)-10-hydroxy-9-(phosphonatooxy)octadecanoate.
The molecule <smiles>CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1CC(=O)CCCCC(=O)[O-])O)O)O</smiles> is a prostaglandin carboxylic acid anion that is the conjugate base of 6-oxoprostaglandin F1alpha, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 6-oxoprostaglandin F1alpha.
The molecule <smiles>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</smiles> is tetraanion of 4-hydroxybenzoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 4-hydroxybenzoyl-CoA.
The molecule <smiles>CC(C)CCCC(C)CCCC(C)CCC[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is A multi-methyl-branched fatty acyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate functions of (2S)-pristanoyl-CoA; major species at pH 7.3. It is also related to or classified as multi-methyl-branched fatty acyl-CoA(4-).
The molecule <smiles>CCC(C(=O)O)NC(=O)CCC(C(=O)O)N</smiles> is a dipeptide obtained by formal condensation of the gamma-carboxy group of glutamic acid with the amino group of 2-aminobutyric acid. It is a conjugate acid of a gamma-Glu-Abu(1-).
The molecule <smiles>OCc1ccc(O)cc1</smiles> is A member of the class of  benzyl alcohols that is  benzyl alcohol substituted by a hydroxy group at position 4. It has been isolated from Arcangelisia gusanlung. It has the role of plant metabolite.  It is also related to or classified as phenols . It is also related to or classified as benzyl alcohols.
The molecule <smiles>C/C(=C/N)/C(=O)O</smiles> is an alpha,beta-unsaturated monocarboxylic acid that is methacrylic acid (2-methylacrylic acid) in which the pro-Z hydrogen at the beta position has been replaced by an amino group. It is an alpha,beta-unsaturated monocarboxylic acid and an enamine. It derives from a methacrylic acid. It is a conjugate acid of a (Z)-3-amino-2-methylacrylate.
The molecule <smiles>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</smiles> is the inosine phosphate that has a triphosphate group at the 5'-position. It is an intermediate in the metabolism of purine. It has a role as a human metabolite, a mouse metabolite and an Escherichia coli metabolite. It is a purine ribonucleoside 5'-triphosphate and an inosine phosphate. It is a conjugate acid of an ITP(3-) and an ITP(4-).
The molecule <smiles>CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O</smiles> is a propanolamine that is propan-2-ol substituted by a propan-2-ylamino group at position 1 and a naphthalen-1-yloxy group at position 3. It has a role as a beta-adrenergic antagonist, an anxiolytic drug, an anti-arrhythmia drug, a vasodilator agent, an antihypertensive agent, a xenobiotic, an environmental contaminant and a human blood serum metabolite. It is a secondary amine, a propanolamine and a member of naphthalenes. It derives from a 1-naphthol.
The molecule <smiles>NC[C@H](O)CC[C@@H](N)C(O)=O</smiles> is A 5-hydroxylysine consisting of D-lysine having an (R)-hydroxy group at the 5-position. It is also related to or classified as 5-hydroxylysine .
The molecule <smiles>CCC1=C(C(=NN1)C2=CC=C(C=C2)OC)C3=CC=CC=C3O</smiles> is a pyrazole that is 1H-pyrazole bearing an ethyl group at position 3, a 2-hydroxyphenyl group at position 2, and a 4-methoxyphenyl group at position 5. It has a role as a metabolite. It is a member of phenols, a member of pyrazoles and a monomethoxybenzene.
The molecule <smiles>CN1C(C(=O)Nc2ncc(C)s2)=C(O)c2ccccc2S1(=O)=O</smiles> is A benzothiazine that is piroxicam in which the pyridin-2-yl group is replaced by a 5-methyl-1,3-thiazol-2-yl group. A non-steroidal anti-inflammatory drug and selective inhibitor of COX-2, it is used particularly for the management of rheumatoid arthritis. It has the role of non-steroidal anti-inflammatory drug. It has the role of analgesic. It has the role of antirheumatic drug. It has the role of cyclooxygenase 2 inhibitor. It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as 1,3-thiazoles, benzothiazine.
The molecule <smiles>N[C@@H](CCCCB(O)O)C([O-])=O</smiles> is l-Norleucinate substituted at C-6 with a borono group. It is also related to or classified as alpha-amino-acid anion.
The molecule <smiles>C1=CC=C(C=C1)C(=O)C2=CC=CC(=C2N)CC(=O)[O-].O.[Na+]</smiles> is a hydrate that is the monohydrate of the sodium salt of amfenac. It has a role as an antipyretic, a cyclooxygenase 2 inhibitor, a cyclooxygenase 1 inhibitor, a non-narcotic analgesic and a non-steroidal anti-inflammatory drug. It contains a sodium (2-amino-3-benzoylphenyl)acetate.
The molecule <smiles>COC1=C(C=CC=C1OS(=O)(=O)O)O</smiles> is an aryl sulfate that is pyrogallol in which the phenolic hydrogens at positions 1 and 2 are replaced by sulfo and methyl groups respectively. It has a role as a human blood serum metabolite. It is an aryl sulfate and a member of guaiacols. It derives from a pyrogallol. It is a conjugate acid of a 2-methoxyresorcinol sulfate(1-).
The molecule <smiles>[O-]C(=O)C\C=C\C(=O)C([O-])=O</smiles> is 2-Oxohex-3-enedioate in which the C=C double bond has E configuration; principal microspecies at pH 7.3. It is also related to or classified as 2-oxohex-3-enedioate .
The molecule <smiles>CC[C@@H](C(=O)[O-])[NH3+]</smiles> is an L-alpha-amino acid zwitterion that is L-alpha-aminobutyric acid in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3. It is a tautomer of a L-alpha-aminobutyric acid.
The molecule <smiles>COc1cc2CCN(C)C(=O)c2cc1O</smiles> is thalifolin. It has the role of metabolite. It is also related to or classified as quinolone, hydroxyquinoline.
The molecule <smiles>CC(C)C(=C)C/C=C(\\C)/C(=O)O</smiles> is an alpha,beta-monocarboxylic acid consisting of 2-heptenoic acid having methyl substituents at the 2- and 6-positions as well as a methylene group at position 5. It derives from a 2-heptenoic acid.
The molecule <smiles>CC[C@H]1CC2=CC(=C3C(=C2C(=O)C1)C(=O)C4=C(C3=O)C(=CC=C4)O)O</smiles> is a carbopolycyclic compound that is 3,4-dihydrotetraphene-1,7,12(2H)-trione substituted by hydroxy groups at positions 6 and 8 and an ethyl group at position 3 (the S stereoisomer). It is isolated from the culture broth of Nocardia brasiliensis and exhibits antibacterial activity against Gram-positive bacteria. It is also active against the multiple drug-resistant P388/ADR tumour cells. It has a role as a metabolite, an antibacterial agent, an antimicrobial agent and an antineoplastic agent. It is a polyphenol, a carbopolycyclic compound and a member of p-quinones.
The molecule <smiles>C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O)O)O.[Cl-]</smiles> is a memeber of the class of anthocyanin chlorides that has cyanidin 3-O-beta-D-galactoside as the cationic counterpart. It contains a cyanidin 3-O-beta-D-galactoside.
The molecule <smiles>[H]C(CC(O)=O)=CC(=O)C(O)=O</smiles> is the oxo dicarboxylic acid that is hex-3-enedioic acid oxo-substituted at C-2; the stereochemistry of the C=C double bond is unspecified. It is a conjugate acid of 2-oxohex-3-enedioate. It is also related to or classified as oxo dicarboxylic acid.
The molecule <smiles>[H][C@]1(CN[C@@]([H])(C1)C(=O)Nc1cccc(c1)C(O)=O)SC1=C(N2C(=O)[C@]([H])([C@@H](C)O)[C@@]2([H])[C@H]1C)C(O)=O</smiles> is meropenem in which the one of the two methyl groups attached to the amide nitrogen is replaced by hydrogen while the other is replaced by a 3-carboxyphenyl group. The sodium salt is used for the treatment of moderate to severe susceptible infections including intra-abdominal  and acute gynaecological infections, pneumonia, and infections of the skin and of the urinary tract. It has the role of antibacterial drug. It is a conjugate acid of ertapenem(1-). It is also related to or classified as carbapenemcarboxylic acid, pyrrolidinecarboxamide.
The molecule <smiles>CC1=C(C(=O)O[C@H](C1)[C@@](C)([C@]2(CC[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)O)C</smiles> is a withanolide that is the 17alpha-hydroxy derivative of withanolide D. Isolated from Tubocapsicum anomalum and Withania somnifera, it exhibits cytotoxic activity. It has a role as an antineoplastic agent. It is a delta-lactone, a 20-hydroxy steroid, a 4-hydroxy steroid, an enone, an ergostanoid, a secondary alcohol, a tertiary alcohol, a withanolide, a 17alpha-hydroxy steroid and an epoxy steroid. It derives from a withanolide D.
The molecule <smiles>[H][C@]1(O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H](C)CC[C@@]1([H])C(C)=CC(=O)CC1(C)C</smiles> is Gusanlungionoside D. It has the role of metabolite. It is also related to or classified as O-acyl carbohydrate.
The molecule <smiles>CC(=CCC1=C(C=C(C2=C1O[C@@H](CC2=O)C3=CC=C(C=C3)O)O)[O-])C</smiles> is conjugate base of sophoraflavanone B arising from deprotonation of the 7-hydroxy group. It is a conjugate base of a sophoraflavanone B.
The molecule <smiles>C1=CC=C2C(=C1)C(=O)C3=NC(=C(N23)N)C#N</smiles> is an imidazoindole that is 9H-imidazo[1,2-a]indole which is substituted at positions 2, 3, and 9 by cyano, amino, and oxo groups, respectively. It is an imidazoindole, a nitrile and a primary amino compound.
The molecule <smiles>[H]C(CC([O-])=O)=CC(=O)C([O-])=O</smiles> is the oxo dicarboxylate dianion that is hex-3-enedioate oxo-substituted at C-2; the stereochemistry of the C=C double bond is unspecified. It is also related to or classified as oxo dicarboxylate.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O)CO)O)O)O)O)O</smiles> is a glycosylgalactose consisting of beta-L-fucopyranose and beta-D-galactopyranose residues joined in sequence by a (1->2) glycosidic bond. It derives from a beta-L-fucose and a beta-D-galactose.
The molecule <smiles>C[C@H](CC(=O)O)[C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C/3\\C[C@H](C[C@@H](C3=C)O)O)C</smiles> is a hydroxycalciol that is calcidiol in which the pro-S hydrogen of calcidiol is replaced by a hydroxy group and the C-23/C-27 unit is replaced by a carboxy group. It is a conjugate acid of a calcitroate.
The molecule <smiles>[H][C@]1(O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H](C)CC[C@]1([H])C(C)=CC(=O)CC1(C)C</smiles> is Gusanlungionoside C. It has the role of metabolite. It is also related to or classified as O-acyl carbohydrate.
The molecule <smiles>CCC[NH+](C/C=C/I)C1CCC2=C(C1)C=C(C=C2)O</smiles> is an organic cation that is the conjugate acid of 2-{[(2E)-3-iodoprop-2-en-1-yl](propyl)ammonio}tetralin-7-ol, arising from protonation of the tertiary amino function. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 2-{[(2E)-3-iodoprop-2-en-1-yl](propyl)amino}tetralin-7-ol.
The molecule <smiles>C1=CC(=C(C=C1[C@@H]2[C@@H](C(=O)C3=C(O2)C=C(C=C3)O)O)O)O</smiles> is a dihydroflavonol that is the 2,3-dihydro derivative of fisetin. It has a role as an antiviral agent and a plant metabolite. It is a tetrahydroxyflavanone, a member of dihydroflavonols, a secondary alpha-hydroxy ketone and a member of 4'-hydroxyflavanones. It derives from a fisetin.
The molecule <smiles>CCCCC\C=C/C[C@H](OO)\C=C\CCCCCCC(O)=O</smiles> is (8E,12Z)-10-hydroperoxy-8,12-octadecadienoic acid with S-configuration at C-10. It is a conjugate acid of (8E,10S,12Z)-10-hydroperoxyoctadeca-8,12-dienoate. It is also related to or classified as (8E,12Z)-10-hydroperoxy-8,12-octadecadienoic acid .
The molecule <smiles>CCCCCCCCC1=C(C1)CCCCCCC(=O)O</smiles> is a long-chain cyclopropenyl fatty acid comprising 8-heptadecenoic acid having a cyclopropene ring arising from the linking of C-8 and C-9 by a methylene substituent. It is a cyclopropenyl fatty acid, a long-chain fatty acid and a monounsaturated fatty acid.
The molecule <smiles>[H][C@]1(O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H](C)\C=C\[C@@]1([H])C(C)=CC(=O)CC1(C)C</smiles> is Gusanlungionoside B. It has the role of metabolite. It is also related to or classified as O-acyl carbohydrate.
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C4=C(C=CC=C4)C)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is tetraanion of 2-methylbenzoyl-CoA (o-tolyl-CoA) arising from deprotonation of phosphate and diphosphate functions. It is also related to or classified as o-toluate . It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4)O)C)O)C</smiles> is a sterol that is cholestanol in which the hydrogen at the 6alpha position has been replaced by a hydroxy group. It is a 3beta-hydroxy steroid, a 6alpha-hydroxy steroid, a diol and a sterol.
The molecule <smiles>[H]S([O-])(=O)=O</smiles> is the sulfur oxoanion formed by deprotonation of sulfonic acid. It is also related to or classified as sulfur oxoanion.
The molecule <smiles>C1=CC=C(C=C1)C2=CC=CC=C2O</smiles> is a member of the class of hydroxybiphenyls that is biphenyl substituted by a hydroxy group at position 2. It is generally used as a post-harvest fungicide for citrus fruits. It has a role as an environmental food contaminant and an antifungal agrochemical. It derives from a hydride of a biphenyl.
The molecule <smiles>C(CC(=O)[O-])/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCO</smiles> is a polyunsaturated fatty acid anion that is the conjugate base of (4Z,7Z,10Z,13Z,16Z,19Z)-22-hydroxydocosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an omega-hydroxy fatty acid anion, a long-chain fatty acid anion and a hydroxy polyunsaturated fatty acid anion. It is a conjugate base of a (4Z,7Z,10Z,13Z,16Z,19Z)-22-hydroxydocosahexaenoic acid.
The molecule <smiles>O=C1OC(C(C/C=C/C[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@@H]([C@@H]2O)O)CO)C)C)CC(O)C(C(=O)NC(C(N(C1C(CC)C)C)=O)CC3=CC=CC=C3)C</smiles> is Colletotrichamide B. It is also related to or classified as glycoside . It is also related to or classified as cyclodepsipeptide .
The molecule <smiles>CC(O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=O</smiles> is A polyunsaturated fatty acid anion that is the conjugate base of 19-HETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is arachidonate. It is also related to or classified as long-chain fatty acid anion .  It is also related to or classified as (omega-1)-hydroxy fatty acid anion . It is also related to or classified as polyunsaturated fatty acid anion, hydroxy fatty acid anion.
The molecule <smiles>O(C(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)C(C(C)=C)C#N</smiles> is Type IV cyanolipid 20:2 ester. It is also related to or classified as nitrile . It is also related to or classified as fatty acid ester .
The molecule <smiles>CC(C(=O)C1=NC2=C(NC1)NC(=O)NC2=O)O</smiles> is a member of the class of pteridines that is 7,8-dihydropteridine-2,4(1H,3H)-dione carrying a lactoyl group at position 6. It has a role as an animal metabolite. It is a member of pteridines and a secondary alpha-hydroxy ketone. It derives from a rac-lactic acid.
The molecule <smiles>[H][C@]1(O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H](C)\C=C\[C@]1([H])C(C)=CC(=O)CC1(C)C</smiles> is Gusanlungionoside A. It has the role of metabolite. It is also related to or classified as O-acyl carbohydrate.
The molecule <smiles>CC1=CC=C(C=C1)C(=O)O</smiles> is a methylbenzoic acid in which the methyl substituent is located at position 4. It is a conjugate acid of a p-toluate.
The molecule <smiles>S1C2=C(CCCC2)C=3C1=NC=NC3N/N=C/C4=CC(OC)=C(O)C=C4</smiles> is Exo2. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>CCC1=C(NC(=C1C)C=O)CC2=C(C3=C(N2)/C(=C\\4/[C@H]([C@@H](C(=N4)/C=C\\5/C(=C(C(=O)N5)C=C)C)C)CCC(=O)O)/[C@H](C3=O)C(=O)OC)C</smiles> is a member of biladienes. It derives from a biladiene-ab. It is a conjugate acid of a red chlorophyll catabolite(2-).
The molecule <smiles>CCCCCC(=O)CC\C=C/C=C/C=C/[C@@H](O)[C@@H](O)CCCC([O-])=O</smiles> is A hydroxy fatty acid anion obtained by deprotonation of the carboxy function of 13,14-dihydro-15-oxolipoxin A4; major species at pH 7.3. It has the role of human metabolite. It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as hydroxy fatty acid anion, oxo fatty acid anion, icosanoid anion, polyunsaturated fatty acid anion.
The molecule <smiles>C([C@@H]1[C@H]([C@H]([C@H](O1)OP(=O)([O-])[O-])O)O)O</smiles> is dianion of alpha-D-ribose 1-phosphate arising from deprotonation of both phosphate OH groups; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an alpha-D-ribose 1-phosphate.
The molecule <smiles>COc1c(cc(O)c2c1oc1cc(O)c(O)cc21)-c1ccc(O)c(O)c1</smiles> is A member of the class of dibenzofurans that is dibenzo[b,d]furan substituted by a 3,4-dihydroxyphenyl group at position 3, hydroxy groups at positions 1, 7 and 8 and a methoxy group at position 4. It has been isolated from the culture of the mangrove endophytic fungus Penicillium chermesinum. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor. It has the role of Penicillium metabolite. It is also related to or classified as polyphenol, aromatic ether, dibenzofurans.
The molecule <smiles>C[N+](C)(C)CCOP([O-])(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O</smiles> is A member of the class of  phosphocholines that is the choline ester of CDP. It is an intermediate obtained in the biosynthetic pathway of structural phospholipids in cell membranes. It has the role of psychotropic drug. It has the role of neuroprotective agent. It has the role of mouse metabolite. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. Its functional parent is CDP. It is also related to or classified as nucleotide-(amino alcohol)s, phosphocholines.
The molecule <smiles>C1(=NN=NN1N)N</smiles> is a member of the class of tetrazoles that is 1H-tetrazole substituted by amino groups at positions 1 and 5 respectively. It has a role as a metabolite. It is a member of tetrazoles and an aromatic amine. It derives from a hydride of a 1H-tetrazole.
The molecule <smiles>C[C@@]1(C2CCC3CC2(CC3(CO)O)C=CC1=O)CCC(=O)NC4=C(C=CC(=C4O)C(=O)OC)O</smiles> is a polycyclic cage compound that is the methyl ester derivative of the dihydroxy substituted platensimycin. It is isolated from Streptomyces platensis. It has a role as a bacterial metabolite. It is a cyclic ether, a cyclic ketone, a polycyclic cage, a diol, a benzoate ester, an aromatic amide and a monocarboxylic acid amide. It derives from a platensimycin.