mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](OS([O-])(=O)=O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C([O-])=O</smiles> is A carbohydrate acid derivative anion resulting from the removal of a proton from the carboxy and sulfate groups of 2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid)-4-O-sulfo-D-galactopyranose arising from deprotonation of carboxylic acid and sulfate functions. It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as organosulfate oxoanion . It is also related to or classified as carbohydrate acid derivative anion.
The molecule <smiles>[H][C@@]1(C[C@@]2([H])c3[nH]c4ccccc4c3CC[N+]2=C\C1=C\C)C(=C\O)\C(=O)OC</smiles> is an indole alkaloid that is the enol tautomer of geissoschizine, which is also dehydrogenated at the 4,21-position. Its functional parent is (19E)-geissoschizine. It is also related to or classified as indole alkaloid.
The molecule <smiles>C[C@@H]1CN(C[C@@H](O1)C)C2=NC3=C(C=CC(=N3)C4=CC(=C(C=C4)OC)CO)C(=N2)N5CCOCC5</smiles> is a member of the class of pyridopyrimidines that is an mTOR inhibitor and shows anti-tumour properties. It has a role as a mTOR inhibitor and an antineoplastic agent. It is a member of morpholines, a pyridopyrimidine, a monomethoxybenzene, a tertiary amino compound and a member of benzyl alcohols.
The molecule <smiles>C1[C@@H](C[C@@H]([C@H]([C@@H]1N)O)O)N</smiles> is an aminodiol that is cyclohexane-1,2-diol substituted at positions 3 and 5 by amino groups (the 1S,2S,3R,5S-diastereomer) It is a diamine and an aminodiol. It is a conjugate base of a (1S,2S,3R,5S)-3,5-diammoniocyclohexane-1,2-diol.
The molecule <smiles>C(CC)(/C=C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)[O-])O</smiles> is an icosanoid anion that is the conjugate base of 18-HEPE, arising from deprotonation of the carboxylic acid group; major species at pH 7.3. It has the role of human xenobiotic 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, icosanoid anion, polyunsaturated fatty acid anion.
The molecule <smiles>C1[C@]2([C@]3([C@@](C4=C(C=C(O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C(=C4)OC)CC3)(CC[C@@]2(C(=O)C1)C)[H])[H])[H]</smiles> is A steroid glucosiduronic acid that is 2-methoxyestrone having a single beta-D-glucuronic acid residue attached at position 3. It has the role of mouse metabolite. Its functional parent is 2-methoxyestrone. It is a conjugate acid of 2-methoxyestrone 3-O-(beta-D-glucuronide)(1-).  It is also related to or classified as 17-oxo steroid . It is also related to or classified as beta-D-glucosiduronic acid, steroid glucosiduronic acid, aromatic ether.
The molecule <smiles>COc1ccc2[nH]c(nc2c1)S(=O)Cc1ncc(C)c(OC)c1C</smiles> is A member of the class of benzimidazoles that is 1H-benzimidazole which is substituted by a [4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfinyl group at position 2 and a methoxy group at position 5. It is also related to or classified as sulfoxide . It is also related to or classified as benzimidazoles, pyridines, aromatic ether.
The molecule <smiles>OC[C@H]1O[C@@H](Oc2cc3oc(cc([O-])c3c(=O)c2)-c2ccc(O)cc2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O</smiles> is an organic anion that is the major structure of apiin at pH 7.3. It is also related to or classified as organic anion.
The molecule <smiles>CC[C@H](C)/C=C/C1=CC2=C(C(=O)[C@@]3(C(=C(C(=O)O3)C(=O)[C@H](C)[C@@H](C)O)C2=CO1)C)Cl</smiles> is an azaphilone that is the 4'-epimer of chaetoviridin A. It has been isolated from Chaetomium globosum. It has a role as a Chaetomium metabolite. It is a beta-hydroxy ketone, a gamma-lactone, an azaphilone, an enone, an organic heterotricyclic compound, an organochlorine compound and a secondary alcohol.
The molecule <smiles>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)CO)OC[C@@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)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)O)O[C@@H]7[C@H](OC([C@@H]([C@H]7O)O)O)CO)CO)CO)O)NC(=O)C)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)O)NC(=O)C)O)O)O</smiles> is a branched amino octasaccharide comprising a linear hexasaccharide of beta-D-galactose, N-acetyl-beta-D-glucosamine, N-acetyl-beta-D-galactosamine, alpha-D-galactose, beta-D-galactose and D-glucose residues linked sequentially (1->4), (1->6), (1->3), (1->4) and (1->4), to the GlcNac and GalNAc residues of which are also (1->3) linked alpha-L-galactose and beta-D-galactose residues respectively. It has a role as an epitope. It is an amino octasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.
The molecule <smiles>[H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[C@H](O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O</smiles> is A  triterpenoid saponin that is the  glucosiduronide derivative of 3beta-hydroxy-11-oxoolean-12-en-30-oic acid. It has the role of EC 3.4.21.5 (thrombin) inhibitor. It has the role of plant metabolite. It is a conjugate acid of glycyrrhizinate(3-).    It is also related to or classified as enone . It is also related to or classified as glucosiduronic acid, pentacyclic triterpenoid, tricarboxylic acid, triterpenoid saponin.
The molecule <smiles>O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\c2ccc(O)cc2)[C@@H]1O)C([O-])=O</smiles> is the conjugate base of trans-5-O-(4-coumaroyl)-D-quinic acid. It is also related to or classified as hydroxy monocarboxylic acid anion.
The molecule <smiles>C(\CCCC(O)=O)=C\C/C=C\C/C=C\C/C=C\C=C\[C@H](CC)O</smiles> is an 18-HEPE that consists of (5Z,8Z,11Z,14Z,16E)-icosapentaenoic in which the 18-hydroxy group has S-configuration. It has the role of anti-inflammatory agent. It has the role of human xenobiotic metabolite. It has the role of human blood serum metabolite. It is a conjugate acid of 18(S)-HEPE(1-). It is also related to or classified as 18-HEPE .
The molecule <smiles>[H][C@@](C)(CCCC(C)C)[C@@]1([H])CC[C@@]2([H])C3=CC[C@@]4([H])C(C)(C)[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C</smiles> is A cholestanoid that is 5alpha-cholest-7-ene substituted by a beta-hydroxy group at position 3 and two methyl groups at position 4. It is also related to or classified as 3beta-sterol . It is also related to or classified as cholestanoid.
The molecule <smiles>C[C@H](CCCC(C)C(=O)[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</smiles> is a steroid acid anion that is the conjugate base of 3beta-hydroxycholest-5-en-26-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 3beta-hydroxycholest-5-en-26-oic acid.
The molecule <smiles>CC[C@@H](C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CCN)CC(C)C)CC(C)C)CCN)CCN)[C@@H](C)O</smiles> is a polymyxin having a (6R)-6-methyloctanoyl group at the amino terminus. It is a polymyxin and a peptide antibiotic.
The molecule <smiles>COc1ccc2[nH]c(nc2c1)[S@@](=O)Cc1ncc(C)c(OC)c1C</smiles> is A 5-methoxy-2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfinyl}-1H-benzimidazole that has S configuration at the sulfur atom. An inhibitor of gastric acid secretion, it is used (generally as its sodium or magnesium salt) for the treatment of gastro-oesophageal reflux disease, dyspepsia, peptic ulcer disease, and Zollinger-Ellison syndrome. It has the role of histamine antagonist. It has the role of EC 1.4.3.4 (monoamine oxidase) inhibitor. It has the role of EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor. It has the role of anti-ulcer drug. It is a conjugate acid of esomeprazole(1-). It is also related to or classified as 5-methoxy-2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfinyl}-1H-benzimidazole .
The molecule <smiles>N(CCCC[C@@H](C(O)=O)N)S(C1=CC=CC2=C1C=CC=C2N(C)C)(=O)=O</smiles> is an L-lysine derivative with a dansyl group at the N(6)-position. It has the role of epitope.  It is also related to or classified as sulfonamide . It is also related to or classified as L-lysine derivative, non-proteinogenic L-alpha-amino acid.
The molecule <smiles>C(COP(=O)([O-])OC[C@H](CO)O)[NH3+]</smiles> is zwitterionic form of sn-glycero-3-phosphoethanolamine arising from transfer of a proton from the phospho to the amino group; major species at pH 7.3. It is an enantiomer of a 2-ammonioethyl (2R)-2,3-dihydroxypropyl phosphate zwitterion. It is a tautomer of a sn-glycero-3-phosphoethanolamine.
The molecule <smiles>[C@H]([C@@H]([C@H](C(=O)O)O)O)([C@H](C(=O)O)O)O</smiles> 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.
The molecule <smiles>OC1C=CC=C(C1O)C([O-])=O</smiles> is conjugate base of 2,3-dihydroxy-2,3-dihydrobenzoic acid. It is also related to or classified as hydroxy monocarboxylic acid anion.
The molecule <smiles>C=1(C(=CN=C(C1O)C)C=O)C(=O)O</smiles> is A pyridinemonocarboxylic acid that is pyridine-4-carboxylic acid substituted by a methyl group, hydroxy group and formyl group at positions 2,3 and 5, respectively. It is a conjugate acid of 5-formyl-3-hydroxy-2-methylpyridine-4-carboxylate. It is also related to or classified as methylpyridines, pyridinemonocarboxylic acid, monohydroxypyridine, pyridinecarbaldehyde.
The molecule <smiles>CC1=CC(=C(N1)/C=C\\2/C3=CC=CC=C3NC2=O)C</smiles> is an oxindole that is 3-methyleneoxindole in which one of the hydrogens of the methylene group is replaced by a 3,5-dimethylpyrrol-2-yl group. It has a role as an antineoplastic agent, a vascular endothelial growth factor receptor antagonist, an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor and an angiogenesis modulating agent. It is a member of pyrroles, a member of oxindoles and an olefinic compound. It derives from a 3-methyleneoxindole.
The molecule <smiles>C([C@H]([C@H]([C@@H](C(=O)C(=O)O)O)O)O)OP(=O)(O)O</smiles> is a ketoaldonic acid phosphate that is the 6-phospho derivative of 2-dehydro-D-gluconic acid. It has a role as a mouse metabolite. It derives from a 2-dehydro-D-gluconic acid. It is a conjugate acid of a 6-phospho-2-dehydro-D-gluconate(1-).
The molecule <smiles>C1=CC=C(C=C1)[C@@H]2C(=O)NC(=O)N2</smiles> is a D-5-monosubstituted hydantoin that is imidazolidine-2,4-dione in which the pro-R hydrogen at position 5 has been replaced by a phenyl group.
The molecule <smiles>C(\CC)=C\C[C@@H](/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O)O</smiles> is A 15-HEPE that consists of (5Z,8Z,11Z,13E,17Z)-icosapentaenoic acid in which the 15-hydroxy group has S-configuration. It has the role of human xenobiotic metabolite. It is a conjugate acid of 15(S)-HEPE(1-). It is also related to or classified as 15-HEPE .
The molecule <smiles>CC(C)[C@H](C(=O)C1=CNC2=CC=CC=C21)O</smiles> is an indole alkaloid that is 1H-indole substituted by a (2R)-2-hydroxy-3-methylbutanoyl group at position 3. It has been isolated from the ethanol extract of the stems of Brucea mollis. It has a role as a plant metabolite. It is an indole alkaloid, a secondary alcohol, an aromatic ketone and a secondary alpha-hydroxy ketone.
The molecule <smiles>C12=C(NC(=O)N1)NC(=O)NC2=O</smiles> 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.
The molecule <smiles>[H][C@@]1(C[C@H](O)NC(=[NH2+])N1)[C@]1([H])NC(=O)\C(NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CNC1=O)NC(=O)C[C@@H]([NH3+])CCC[NH3+])=C\NC(N)=O</smiles> is viomycin protonated to pH 7.3. It has the role of antitubercular agent. It is a conjugate acid of viomycin. It is also related to or classified as cyclic peptide cation.
The molecule <smiles>COc1cccc(C(O)=O)c1N</smiles> is an aminobenzoic acid that is anthranilic acid in which the hydrogen at position 3 is substituted by a methoxy group. It is a metabolite of kynurenine. It has the role of mammalian metabolite. Its functional parent is anthranilic acid. It is a conjugate acid of 3-methoxyanthranilate. It is also related to or classified as aminobenzoic acid, benzoic acids.
The molecule <smiles>[H][C@@]1(CC=C2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@]1([H])CC3)[C@H](C)CCC=C(C)C</smiles> is 4,4-dimethyl-5alpha-cholesta-8,14,24-trien-3beta-ol. It has the role of mouse metabolite. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as Delta(14) steroid . It is also related to or classified as 3beta-sterol .
The molecule <smiles>C(\CCCC([O-])=O)=C\C/C=C\C/C=C\C\C=C/C=C/[C@@H](CC)O</smiles> is an icosanoid anion that is the conjugate base of 18(R)-HEPE arising from deprotonation of the carboxylic acid group; major species at pH 7.3. It has the role of anti-inflammatory agent. It has the role of mouse metabolite.  It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as HEPE(1-).
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)/C=C(\\C)/C(=O)O[C@H]1[C@@H]([C@H](O[C@@H]([C@@H]1OC(=O)CCCCCCCCCCCCCCC)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OS(=O)(=O)O)CO)O</smiles> 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 (2S,4S,6S,8S)-2,4,6,8-tetramethyltriacontanoic acid. It has a role as an allergen. It is a sulfoglycolipid and a polyacyl alpha,alpha-trehalose derivative. It derives from an alpha,alpha-trehalose.
The molecule <smiles>CC(C)CC(C(=O)O)NC(=O)CC1=CNC2=CC=CC=C21</smiles> is an indoleacetic acid amide conjugate obtained by formal condensation of the carboxy group of indole-3-acetic acid with the amino group of leucine. It has a role as a plant metabolite. It is an indoleacetic acid amide conjugate and a leucine derivative. It derives from an indole-3-acetic acid.
The molecule <smiles>C[C@H]([C@H]1C(=O)NCC[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)CCNCS(=O)(=O)[O-])CCNCS(=O)(=O)[O-])CC(C)C)CC(C)C)CCNCS(=O)(=O)[O-])NC(=O)[C@H](CCNCS(=O)(=O)[O-])NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCNCS(=O)(=O)[O-])NC(=O)CCCCC(C)C)O</smiles> is the penta-anion resulting from the removal of protons from each of the sulfonic acid groups of colistimethate B. It is a conjugate base of a colistimethate B.
The molecule <smiles>CCCCC/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</smiles> is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,8Z,11Z,14Z)-3-hydroxyicosatrienoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-) and a 3-hydroxy fatty acyl-CoA(4-). It is a conjugate base of a (3R,8Z,11Z,14Z)-3-hydroxyicosatrienoyl-CoA.
The molecule <smiles>OC[C@@]1(O)COC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1O</smiles> is dianion of UDP-D-apiose arising from deprotonation of both OH groups of the diphosphate. It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>[O-]c1ccc(cc1[N+]([O-])=O)[N+]([O-])=O</smiles> is A phenolate anion obtained from 2,4-dinitrophenol. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has the role of bacterial xenobiotic metabolite. It is also related to or classified as phenolate anion.
The molecule <smiles>C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)OS(=O)(=O)O)C)O)C</smiles> is a bile acid glycine conjugate that is glycodeoxycholic acid in which the hydroxy hydrogen at position 3 has been replaced by a sulfo group. It is a bile acid glycine conjugate, a 12alpha-hydroxy steroid and a steroid sulfate. It derives from a glycodeoxycholic acid.
The molecule <smiles>C[C@H]1[C@H]2C(=O)C[C@]3([C@@](O2)([C@H]([C@H](O3)C)C(=O)OC)O[C@@H]1[C@H](C)/C=C(\\C)/C=C/C(=C\\4/C(=O)CNC4=O)/O)C</smiles> 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-).
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\CCCCCCCCCC(=O)[O-]</smiles> is a polyunsaturated fatty acid anion that is the conjugate base of (11Z,14Z,17Z)-icosatrienoic 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 an all-cis-icosa-11,14,17-trienoic acid.
The molecule <smiles>C(\CC)=C\C[C@H](/C=C/C=C\C/C=C\C/C=C\CCCC(=O)[O-])O</smiles> is an icosanoid anion that is the conjugate base of 15(R)-HEPE arising from deprotonation of the carboxylic acid group; major species at pH 7.3. It has the role of anti-inflammatory agent. It has the role of mouse metabolite. It has the role of human xenobiotic metabolite.  It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as HEPE(1-).
The molecule <smiles>C12=C([C@]3([C@]([C@](CC3)([C@@H](CCC=C(C)C)C)[H])(C)CC1)[H])CC[C@@]4([C@@]2(CC[C@@H](C4(C)C)O)C)[H]</smiles> is A 3beta-sterol formed formally by loss of a methyl group from the 14-position of lanosterol. 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 lanosterol. It is also related to or classified as 3beta-sterol .
The molecule <smiles>CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=C4C(=O)CC(OC4=C3O)(C)C)C)C=O)O</smiles> is a member of the class of depsidones that is 3,4-dihydro-2H,11H-chromeno[6,7-b][1,4]benzodioxepine substituted by hydroxy groups at positions 8 and 13, methyl groups at positions 2, 2, 5 and 10, oxo groups at positions 4 and 11 and a formyl group at position 7. Isolated from Chaetomium brasiliense, it exhibits cytotoxic activity. It has a role as an antineoplastic agent and a Chaetomium metabolite. It is an aldehyde, a member of depsidones, an organic heterotetracyclic compound and a polyphenol.
The molecule <smiles>COC1=C(C(=NC=C1)CS(=O)C2=NC3=C([N-]2)C=CC(=C3)OC(F)F)OC.[Na+]</smiles> is an organic sodium salt. It has a role as an EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor and an anti-ulcer drug. It contains a pantoprazole(1-).
The molecule <smiles>COc1ccc2[n-]c(nc2c1)[S@@](=O)Cc1ncc(C)c(OC)c1C</smiles> is an organic anion resulting from the deprotonation of the hydrogen-bearing nitrogen of the imidazole group of esomeprazole. It is also related to or classified as organic anion.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCC[C@H](CC(=O)O)O)O)O</smiles> 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-).
The molecule <smiles>CC(=O)[O-].CC(=O)[O-].O.[Ca+2]</smiles> is the monohydrate of calcium acetate. It has a role as a chelator. It contains a calcium acetate.
The molecule <smiles>CCCCCCCCC(C(CCCCCCCC(=O)O)O)O</smiles> is a hydroxy-fatty acid formally derived from octacecanoic (stearic) acid by hydroxy substitution at positions 9 and 10. It is a dihydroxy monocarboxylic acid and a hydroxyoctadecanoic acid. It is a conjugate acid of a 9,10-dihydroxystearate.
The molecule <smiles>O[C@H]1CSSC[C@H]1O</smiles> is the cyclic form of dithioerythritol. It is also related to or classified as organic disulfide . It is also related to or classified as dithianes.
The molecule <smiles>C(C(=O)/C=C\\C(=O)[O-])C(=O)[O-]</smiles> is a 4-oxohex-2-enedioate that is the conjugate base of maleylacetic acid. It is a conjugate base of a maleylacetic acid.
The molecule <smiles>C[C@@H](C[C@H]([C@H]1C(O1)(C)C)O)[C@@H]2CC[C@@]34[C@@]2(C3)CC[C@H]5[C@]4([C@@H](C[C@@H]6[C@@]5(CC[C@H](C6(C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)COC(=O)C)O)O)O)C</smiles> is a triterpenoid saponin that is 24,25-epoxy-13,30-cyclodammarane-3,7,23-triol attached to a 6-O-acetyl-beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. Isolated from Dysoxylum cumingianum it exhibits antileukemic activity. It has a role as an antineoplastic agent and a plant metabolite. It is a beta-D-glucoside, an acetate ester, an epoxide, a monosaccharide derivative, a pentacyclic triterpenoid, a triterpenoid saponin and a secondary alcohol.
The molecule <smiles>C(CCCCCCCCCCC(=O)O)N</smiles> is an omega-amino fatty acid that is dodecanoic acid in which one of the terminal amino hydrogens has been replaced by an amino group. It has the role of bacterial metabolite. It is also related to or classified as medium-chain fatty acid . It is also related to or classified as omega-amino fatty acid.
The molecule <smiles>C(S(=O)(O)=O)CNC(=N)N</smiles> is the N-amidino derivative of taurine. Its functional parent is taurine.  It is also related to or classified as organosulfonic acid . It is also related to or classified as guanidines.
The molecule <smiles>C([C@H](C(O)=O)N)C1=CC=CC=C1F</smiles> is A 2-fluorophenylalanine that has D-configuration. It is also related to or classified as 2-fluorophenylalanine . It is also related to or classified as D-phenylalanine derivative.
The molecule <smiles>O1C(C1C2=CC=CC=C2)(C)C(O)=O</smiles> is 2-methyl-3-phenyloxirane-2-carboxylic acid. It is also related to or classified as epoxide . It is also related to or classified as carboxylic acid .
The molecule <smiles>C1=C([C@H]([C@@H]([C@H]([C@H]1OP(=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)O)CO</smiles> is a nucleotide conjugate consisting of CDP joined at the 1-position of valienol via a diphosphate linkage. It has a role as a bacterial xenobiotic metabolite. It is a nucleotide conjugate and a cyclitol phosphate. It derives from a GDP. It is a conjugate acid of a GDP-valienol(2-).
The molecule <smiles>CN1C(=CC(=N1)C2=CC=C(C=C2)Cl)OCC3=CC=CC=C3/C(=C\\OC)/C(=O)OC</smiles> is an enoate ester that is the methyl ester of (2E)-2-[2-({[3-(4-chlorophenyl)-1-methyl-1H-pyrazol-5-yl]oxy}methyl)phenyl]-3-methoxyprop-2-enoic acid. A broad spectrum fungicide used to control a variety of diseases on rice, vegetables and teas. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor and an antifungal agrochemical. It is an enoate ester, an enol ether, an aromatic ether, a member of pyrazoles, a member of monochlorobenzenes, a methyl ester and a methoxyacrylate strobilurin antifungal agent.
The molecule <smiles>C(CCC)C[C@@H](/C=C/C=C\C/C=C\C/C=C\CCCC(NCCS(O)(=O)=O)=O)OO</smiles> is A fatty acid-taurine conjugate derived from N-[15(S)-hydroperoxy-(5Z,8Z,11Z,13E)]-icosatetraenoic acid. It has the role of mouse metabolite. Its functional parent is 15(S)-HPETE. It is a conjugate acid of N-[15(S)-hydroperoxy-(5Z,8Z,11Z,13E)-icosatetraenoyl]taurine(1-). It is also related to or classified as fatty acid-taurine conjugate .
The molecule <smiles>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</smiles> is a tetrapeptide composed of two L-asparagine units, L-proline and L-serine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-asparagine, a L-proline and a L-serine.