mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>OC(=O)c1ccccc1Oc1ccccc1</smiles> is A phenoxybenzoic acid in which the phenoxy group is ortho to the carboxy group. It is also related to or classified as phenoxybenzoic acid.
The molecule <smiles>C[C@H](CCCC(C)C([O-])=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C</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 also related to or classified as steroid acid anion.
The molecule <smiles>C[C@H](O)CCC[C@H](O)c1c(O)cc2C(=O)c3cc([O-])cc(O)c3C(=O)c2c1O</smiles> is A phenolate anion obtained by deprotonation of the 2-hydroxy group of (1'S,5'S)-5'-hydroxyaverantin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has the role of metabolite. It is also related to or classified as phenolate anion.
The molecule <smiles>C[C@H](CCCC(C)C(O)=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> is A cholestanoid that is cholest-4-en-26-oic acid which is substituted at position 3 by an oxo group. It is a conjugate acid of Delta(4)-dafachronate.  It is also related to or classified as 3-oxo-Delta(4) steroid . It is also related to or classified as C27-steroid, dafachronic acids.
The molecule <smiles>C[C@H](CCCC(C)C([O-])=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> is A steroid acid anion that is the conjugate base of Delta(4)-dafachronic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as steroid acid anion.
The molecule <smiles>C[C@H](CCCC(C)C(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> is A cholestanoid that is (5alpha)-cholestan-26-oic acid in which the hydrogens at position 3 are replaced by an oxo group. It is also related to or classified as 3-oxo-5alpha-steroid . It is also related to or classified as dafachronic acids, cholestanoid.
The molecule <smiles>O[C@@H]1CO[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO[C@@H]3O[C@H](COC(=O)\C=C\c4ccc(O)cc4)[C@@H](O)[C@H](O)[C@H]3O)O[C@H]2Oc2cc3c([O-])cc([O-])cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@H]1O</smiles> 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 also related to or classified as phenolate anion.
The molecule <smiles>C[C@H](CCCC(C)C(O)=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> is A steroid acid resulting from the oxidation of one of the terminal methyl groups of cholesterol to the corresponding aldehyde. It has the role of bacterial metabolite. Its functional parent is cholesterol. It is a conjugate acid of 3beta-hydroxycholest-5-en-26-oate. It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid .  It is also related to or classified as 3beta-sterol . It is also related to or classified as monocarboxylic acid, steroid acid, cholestanoid.
The molecule <smiles>CCCCC[C@H](O)c1c(O)cc2C(=O)c3cc([O-])cc(O)c3C(=O)c2c1O</smiles> is A phenolate anion obtained by deprotonation of the 2-hydroxy group of (S)-averantin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has the role of fungal metabolite. It is also related to or classified as phenolate anion.
The molecule <smiles>OCC[C@H](CO)c1c(O)cc2C(=O)c3cc([O-])cc(O)c3C(=O)c2c1O</smiles> is A phenolate anion obtained by deprotonation of the 2-hydroxy group of (S)-versiconol. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as phenolate anion.
The molecule <smiles>CC(=O)CCC[C@H](O)c1c(O)cc2C(=O)c3cc([O-])cc(O)c3C(=O)c2c1O</smiles> is A phenolate anion obtained by deprotonation of the 2-hydroxy group of (S)-5'-oxoaverantin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as phenolate anion.
The molecule <smiles>CC(C)=CCNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O</smiles> is A ribonucleoside triphosphate oxoanion obtained by deprotonation of the four triphosphate OH groups of N(6)-(dimethylallyl)adenosine 5'-triphosphate. It is also related to or classified as ribonucleoside triphosphate oxoanion.
The molecule <smiles>N(C=1N=CN=C2C1N=CN2[C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)C/C=C(/CO)\C</smiles> is A organophosphate oxoanion that is that is AMP(2-) substituted at position N-6 by a (2E)-4-hydroxy-3-methylbut-2-en-1-yl group; major species at pH 7.3. Its functional parent is adenosine 5'-monophosphate(2-). It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>N(C=1N=CN=C2C1N=CN2[C@@H]3O[C@H](COP(=O)(OP(=O)(OP(=O)([O-])[O-])[O-])[O-])[C@@H](O)[C@H]3O)C/C=C(/CO)\C</smiles> is A organophosphate oxoanion that is that is ATP(4-) substituted at position N-6 by a (2E)-4-hydroxy-3-methylbut-2-en-1-yl group; major species at pH 7.3. Its functional parent is ATP(4-). It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CC(C)=CCNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O</smiles> is A ribonucleoside triphosphate oxoanion obtained by deprotonation of the three diphosphate OH groups of N(6)-(dimethylallyl)adenosine 5'-diphosphate. It is also related to or classified as nucleoside 5'-diphosphate(3-) .
The molecule <smiles>CC(=O)CC[C@@H]1[C@@H](O)Oc2cc3C(=O)c4cc([O-])cc(O)c4C(=O)c3c(O)c12</smiles> is A phenolate anion obtained by deprotonation of the 8-hydroxy group of hydroxyversicolorone. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has the role of metabolite. It is also related to or classified as phenolate anion.
The molecule <smiles>CSCC[C@@H](NC(C)=O)C([O-])=O</smiles> is A D-alpha-amino acid anion resulting from the removal of the proton from the carboxy group of N-acetyl-D-methionine. It is also related to or classified as N-acetylmethioninate .
The molecule <smiles>C[C@H](CCCC(C)C(O)=O)[C@H]1CC[C@H]2C3=CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> is A member of the class of dafachronic acids that is (5alpha)-3-oxocholest-7-ene in which the methyl group at position 26 has been oxidised to the correponding carboxylic acid. Found in Caenorhabditis elegans. It has the role of animal metabolite. It is also related to or classified as 3-oxo Delta(7)-steroid, dafachronic acids.
The molecule <smiles>C(N[C@H](C(N[C@]1(C(N[C@](C(N2CCC[C@]2(C(=O)NCC(NCC(NCC(NCC(N[C@H](C(N[C@H](C(=O)N[C@H]3C(N[C@H](C(NC4C(NC(C(N[C@H](C(N[C@H](C(=O)N[C@](C(NC=CS[C@H]4C)=O)([C@H](C)CC)[H])CS[C@]3(C)[H])=O)CCC([O-])=O)=O)=C)=O)=O)CC(C)C)=O)CS[C@H]1C)=O)C(C)C)=O)=O)=O)=O)[H])=O)(CC(C)C)[H])=O)[H])=O)CC5=CC=CC=C5)(=O)[C@@]6(NC([C@H](CS[C@H]6C)[NH3+])=O)[H]</smiles> is A peptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of mersacidin. Major species at pH 7.3. It is also related to or classified as peptide zwitterion.
The molecule <smiles>CC(C)Cc1c([O-])[n+]([O-])c(CC(C)C)c([O-])[n+]1[O-]</smiles> is an organic anion obtained by deprotonation of the two hydroxy groups of pulcherriminic acid; major species at pH 7.3. It has the role of metabolite. It is also related to or classified as organic anion.
The molecule <smiles>COc1[nH+]c2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CC[NH+](C)C)c1cccc2ccccc12</smiles> is an ammonium ion resulting from the protonation of both nitrogen atoms of bedaquiline. It is a conjugate acid of bedaquiline. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)C[C@@](OC[C@H]2O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](O[C@H]4[C@@H](O)[C@@H](CO)O[C@@H](O)[C@@H]4NC(C)=O)[C@H](NC(C)=O)[C@H]3O)[C@H](O)[C@@H](O)[C@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O</smiles> is A linear amino tetrasaccharide comprising alpha-sialyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl and N-acetyl-D-galactosamine residues in a (2->6), (1->4) and (1->3) sequence. It is also related to or classified as galactosamine oligosaccharide, glucosamine oligosaccharide, amino tetrasaccharide.
The molecule <smiles>C(C([O-])=O)C/C=C\C/C=C\C/C=C\CC(/C=C/C=C\C/C=C\CC)O</smiles> is A hydroxy polyunsaturated fatty acid anion that is the conjugate base of 13-HDoHE arising from deprotonation of the carboxylic acid function; major species at pH 7.3. 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 hydroxydocosahexaenoate, hydroxy fatty acid anion, polyunsaturated fatty acid anion.
The molecule <smiles>CC\C=C/C\C=C/C=C/C(O)CCCCCCCC([O-])=O</smiles> 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 also related to or classified as long-chain fatty acid anion . It is also related to or classified as hydroxy fatty acid anion, polyunsaturated fatty acid anion.
The molecule <smiles>C(\CC(/C=C/C=C\C/C=C\CCCCC)O)=C\CCCC([O-])=O</smiles> is an icosanoid anion that is the conjugate base of 8-HETE arising from deprotonation of the carboxylic acid function; major species at pH 7.3. 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>COc1ccc([C@@H]2COc3cc(O)ccc3[C@@H]2O)c(O)c1</smiles> is the diastereomer of 7,2'-dihydroxy-4'-methoxyisoflavanol that has 3R,4R-configuration. It is also related to or classified as (3R,4R)-4,2'-dihydroxyisoflavans . It is also related to or classified as (3R)-7,2'-dihydroxy-4'-methoxyisoflavanol .
The molecule <smiles>[Na+].Cc1ccc(cc1)C(=O)c1ccc(CC([O-])=O)n1C</smiles> is an organic sodium salt that is the monosodium salt of tolmetin. Used in the form of its dihydrate as a nonselective nonsteroidal anti-inflammatory drug. It has the role of non-steroidal anti-inflammatory drug. It has the role of EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor. It is also related to or classified as organic sodium salt.
The molecule <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A D-glucosylsphingosine(1+) obtained by protonation of the amino group of any beta-D-glucosylsphingosine; major species at pH 7.3. It is a conjugate acid of beta-D-glucosylsphingosine. It is also related to or classified as beta-D-glucosylsphingoid base . It is also related to or classified as D-glucosylsphingosine(1+) .
The molecule <smiles>N(C=1N=CN=C2C1N=CN2[C@@H]3O[C@H](COP(=O)(OP(=O)([O-])[O-])[O-])[C@@H](O)[C@H]3O)C/C=C(/CO)\C</smiles> is A organophosphate oxoanion that is ADP(3-) substituted at position N-6 by a (2E)-4-hydroxy-3-methylbut-2-en-1-yl group; major structure at pH 7.3. Its functional parent is ADP(3-). It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>OC[C@H]1O[C@@H](Oc2ccc(\C=C\C(=O)OC[C@H]3O[C@@H](Oc4cc5c(O[C@@H]6O[C@H](COC(=O)CC([O-])=O)[C@@H](O)[C@H](O)[C@H]6O)cc([O-])cc5[o+]c4-c4ccc(O)c(O)c4)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@@H]3O)cc2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A carbohydrate acid derivative anion obtained by deprotonation of the carboxy and 7-hydroxy groups of cyanidin 3-O-[6-O-(4-O-beta-D-glucosyl-p-coumaroyl)-2-O-(beta-D-xylosyl)-beta-D-glucosyl]-5-O-(6-O-malonyl-beta-D-glucoside). It is also related to or classified as carbohydrate acid derivative anion.
The molecule <smiles>OC[C@H]1O[C@@H](Oc2ccc(\C=C\C(=O)OC[C@H]3O[C@@H](Oc4cc5c(O[C@@H]6O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]6O)cc(O)cc5[o+]c4-c4ccc(O)c(O)c4)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@@H]3O)cc2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is an anthocyanin cation found in the leaves and stems of Arabidopsis thaliana. It has the role of metabolite. Its functional parent is cyanidin cation. It is a conjugate acid of cyanidin 3-O-[6-O-(4-O-beta-D-glucosyl-p-coumaroyl)-2-O-(beta-D-xylosyl)-beta-D-glucosyl]-5-O-(6-O-malonyl-beta-D-glucoside)(1-). It is also related to or classified as anthocyanin cation .
The molecule <smiles>CCCCCC(=O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1CCCCCCC([O-])=O</smiles> is A prostaglandin carboxylic acid anion that is the conjugate base of 15-ketoprostaglandin F1alpha, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of human metabolite. It is also related to or classified as prostaglandin carboxylic acid anion.
The molecule <smiles>COc1cc(\C=C\C(=O)O[C@H]2[C@@H](OC[C@@H](O)[C@@H]2O)O[C@@H]2[C@@H](O)[C@H](O)[C@@H](COC(=O)\C=C\c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)O[C@H]2Oc2cc3c(O[C@@H]4O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)cc(OC)c1O</smiles> is an anthocyanin cation found in the leaves and stems of Arabidopsis thaliana. It has the role of metabolite. Its functional parent is cyanidin cation. It is a conjugate acid of cyanidin 3-O-[6-O-(4-O-beta-D-glucosyl-p-coumaroyl)-2-O-(2-O-sinapoyl-beta-D-xylosyl)-beta-D-glucosyl]-5-O-(6-O-malonyl-beta-D-glucoside)(1-). It is also related to or classified as anthocyanin cation .
The molecule <smiles>COc1ccc([C@@H]2COc3cc(O)ccc3[CH+]2)c(O)c1</smiles> is an organic cation obtained by abstraction of a hydride from position 4 of 7,2'-dihydroxy-4'-methoxyisoflavan. A reactive intermediate in the biosynthesis of medicarpin. It is also related to or classified as organic cation.
The molecule <smiles>COc1ccc([C@@H]2COC3=CC(=O)C=CC3=C2)c(O)c1</smiles> is A chromenone that is 2,3-dihydro-7H-chromen-7-one substituted at position 3 by a 2-hydroxy-4-methoxyphenyl group. A reactive intermediate in the biosynthesis of medicarpin. It is also related to or classified as phenols . It is also related to or classified as aromatic ether, chromenone.
The molecule <smiles>CCCCC\C=C/CC(O)C(O)CCCCCCCC(O)=O</smiles> is A DiHOME obtained by formal dihydroxylation of the 9,10-double bond of octadeca-9,12-dienoic acid (the 12Z-geoisomer). It is a conjugate acid of 9,10-DiHOME(1-). It is also related to or classified as DiHOME.
The molecule <smiles>C1[C@H](C(C([C@]2([H])[C@]1(C)[C@@]3(C(C=C([C@H]([C@]3(CC2)[H])C)C=C)=O)[H])(C)C)=O)O</smiles> is A phytocassane that is ent-podocarp-12-ene-3,11-dione carrying additional hydroxy, vinyl and methyl substituents at the 2alpha, 13 and 14 positions, respectively.  It is also related to or classified as secondary alpha-hydroxy ketone . It is also related to or classified as diketone . It is also related to or classified as phytocassane.
The molecule <smiles>[H][C@]12CC[C@]3([H])C(C)(C)[C@H](O)CC[C@@]3(C)[C@]1([H])CC=C(C=C)[C@H]2C</smiles> is A diterpenoid that is ent-cassa-12,15-diene in which the hydrogen at position 3beta has been replaced by a hydroxy group. It is also related to or classified as diterpenoid . It is also related to or classified as secondary alcohol .
The molecule <smiles>CCCCCC(O)C(O)C\C=C/CCCCCCCC([O-])=O</smiles> is A monounsaturated fatty acid anion that is the conjugate base of 12,13-DiHOME, obtained by deprotonation of the carboxy group; major species at pH 7.3.  It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as hydroxy monounsaturated fatty acid anion.
The molecule <smiles>CCCCC\C=C/CC(O)C(O)CCCCCCCC([O-])=O</smiles> is A monounsaturated fatty acid anion that is the conjugate base of 9,10-DiHOME, obtained by deprotonation of the carboxy group; major species at pH 7.3.  It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as hydroxy monounsaturated fatty acid anion.
The molecule <smiles>CCCCCC(O)C(O)C\C=C/CCCCCCCC(O)=O</smiles> is A DiHOME obtained by formal dihydroxylation of the 12,13-double bond of octadeca-9,12-dienoic acid (the 9Z-geoisomer). It is a conjugate acid of 12,13-DiHOME(1-). It is also related to or classified as DiHOME.
The molecule <smiles>C1C([C@H](C([C@]2([H])[C@]1(C)[C@@]3(C(C=C([C@H]([C@]3(CC2)[H])C)C=C)=O)[H])(C)C)O)=O</smiles> is A phytocassane that is (+)-phytocassane A in which the hydroxy group at position 2 has been oxidised to the corresponding ketone, while the keto group at position 3 has been reduced to give the corresponding 3alpha hydroxy group.  It is also related to or classified as secondary alpha-hydroxy ketone . It is also related to or classified as diketone . It is also related to or classified as phytocassane.
The molecule <smiles>[H][C@]12CC[C@]3([H])C(C)(C)[C@H](O)[C@H](O)C[C@@]3(C)[C@]1([H])C(=O)C=C(C=C)[C@H]2C</smiles> is A diterpenoid that is 11-oxo-ent-cassa-12,15-diene carrying two additional alpha-hydroxy substituents at positions 2 and 3. It is also related to or classified as diterpenoid . It is also related to or classified as secondary alcohol . It is also related to or classified as enone .
The molecule <smiles>CCC(O)C(O)C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(O)=O</smiles> is A DiHDPA obtained by formal dihydroxylation of the 19,20-double bond of docosa-4,7,10,13,16,19-hexaenoic acid. It has the role of metabolite. It is also related to or classified as DiHDPE.
The molecule <smiles>[C@@H]1(C[C@H](C([C@]2([H])[C@]1(C)[C@@]3(C(C=C([C@H]([C@]3(CC2)[H])C)C=C)=O)[H])(C)C)O)O</smiles> is A phytocassane that is ent-podocarp-12-ene-11-one carrying two alpha-hydroxy substituents at positions 1 and 3 as well as vinyl and beta-methyl substituents at positions 13 and 14, respectively.  It is also related to or classified as diol . It is also related to or classified as phytocassane.
The molecule <smiles>[C@@H]1([C@H]([C@H](C([C@]2([H])[C@]1(C)[C@@]3(C(C=C([C@H]([C@]3(CC2)[H])C)C=C)=O)[H])(C)C)O)O)O</smiles> is A phytocassane that is (+)-phytocassane C which has been substituted with an additional hydroxy group at the 2alpha position. It is also related to or classified as phytocassane, triol.
The molecule <smiles>[H][C@]12CC[C@]3([H])C(C)(C)[C@H](O)CC[C@@]3(C)[C@]1([H])C(=O)C=C(C=C)[C@H]2C</smiles> is A diterpenoid that is the 3alpha-hydroxy-11-oxo derivative of ent-cassa-12,15-diene. It is also related to or classified as diterpenoid . It is also related to or classified as secondary alcohol . It is also related to or classified as enone .
The molecule <smiles>OCC[C@@H]1[C@@H](O)Oc2cc3C(=O)c4cc(O)cc(O)c4C(=O)c3c(O)c12</smiles> is an optically active form of versiconal hemiacetal having 2S,3S-configuration. It is a conjugate acid of (2S-3S)-versiconal hemiacetal(1-). It is also related to or classified as versiconal hemiacetal .
The molecule <smiles>COc1cc(\C=C\C(=O)O[C@@H]2[C@@H](O)[C@H](O)CO[C@H]2O[C@@H]2[C@@H](O)[C@H](O)[C@@H](COC(=O)\C=C\c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)O[C@H]2Oc2cc3c(O[C@@H]4O[C@H](COC(=O)CC([O-])=O)[C@@H](O)[C@H](O)[C@H]4O)cc([O-])cc3[o+]c2-c2ccc(O)c(O)c2)cc(OC)c1O</smiles> is A carbohydrate acid derivative anion obtained by deprotonation of the carboxy and 7-hydroxy groups of cyanidin 3-O-[6-O-(4-O-beta-D-glucosyl-p-coumaroyl)-2-O-(2-O-sinapoyl-beta-D-xylosyl)-beta-D-glucosyl]-5-O-(6-O-malonyl-beta-D-glucoside). It is also related to or classified as carbohydrate acid derivative anion.
The molecule <smiles>CC(=O)OCC[C@@H]1[C@@H](O)Oc2cc3C(=O)c4cc(O)cc(O)c4C(=O)c3c(O)c12</smiles> is an optically active form of versiconal hemiacetal acetate having 2S,3S-configuration. It is a conjugate acid of (2S,3S)-versiconal hemiacetal acetate(1-). It is also related to or classified as versiconal hemiacetal acetate .
The molecule <smiles>CC(=O)CC[C@H](CO)c1c([O-])cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c1O</smiles> is an organic anion obtained by selective deprotonation of the 2-hydroxy group of (2S)-versicolorone. It is a conjugate acid of (2S)-versicolorone(2-). It is also related to or classified as organic anion.
The molecule <smiles>CC(=O)OCC[C@@H]1[C@@H](O)Oc2cc3C(=O)c4cc([O-])cc(O)c4C(=O)c3c(O)c12</smiles> 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 also related to or classified as phenolate anion.
The molecule <smiles>CC(=O)OCC[C@H](CO)c1c([O-])cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c1O</smiles> is an optically active form of versiconol acetate(1-) having 3S-configuration. It is also related to or classified as versiconol acetate(1-) .
The molecule <smiles>OCC[C@@H]1[C@@H](O)Oc2cc3C(=O)c4cc([O-])cc(O)c4C(=O)c3c(O)c12</smiles> is A phenolate anion obtained by deprotonation of the 8-hydroxy group of (2S-3S)-versiconal hemiacetal. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as phenolate anion.
The molecule <smiles>[H][C@]12OCC[C@@]1([H])c1c(O)c3C(=O)c4c(O)cc(O)cc4C(=O)c3cc1O2</smiles> is an organic heteropentacyclic compound that is 2,3,3a,12a-tetrahydroanthra[2,3-b]furo[3,2-d]furan-5,10-dione carrying three hydroxy substituents at positions 4, 6 and 8. It has the role of Aspergillus metabolite. It is a conjugate acid of versicolorin B(1-). It is also related to or classified as p-quinones, polyphenol, organic heteropentacyclic compound, cyclic acetal.
The molecule <smiles>[H][C@]12OCC[C@@]1([H])c1c(O2)cc(OC)c2c1oc1c(O)ccc(OC)c1c2=O</smiles> is A sterigmatocystin that is the 11-hydroxy-8-O-methyl derivative of dihydrosterigmatocystin. It has the role of metabolite. Its functional parent is dihydrosterigmatocystin. It is also related to or classified as sterigmatocystins, cyclic acetal.
The molecule <smiles>Oc1cc([O-])cc2C(=O)c3cc4O[C@H]5OCC[C@H]5c4c(O)c3C(=O)c12</smiles> is A phenolate anion obtained by deprotonation of the 8-hydroxy group of versicolorin B. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as phenolate anion.
The molecule <smiles>CC(=O)OCC[C@H](CO)c1c(O)cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c1O</smiles> is an optically active form of versiconol acetate having 3S-configuration. It is also related to or classified as versiconol acetate .
The molecule <smiles>C[C@H](N)C(=O)N[C@@H](C[C@@H]1CCC(=O)[C@@H]2O[C@H]12)C(O)=O</smiles> is A non-ribosomally synthesised dipeptide that consists of L-alanyl and anticapsin units linked by a peptide bond. It has the role of metabolite.  It is also related to or classified as epoxide .  It is also related to or classified as dipeptide . It is also related to or classified as peptide antibiotic, alicyclic ketone.
The molecule <smiles>[C@@H]1(CC(C([C@]2([H])[C@]1(C)[C@@]3(C(C=C([C@H]([C@]3(CC2)[H])C)C=C)=O)[H])(C)C)=O)O</smiles> is A phytocassane that is (+)-phytocassane C in which the hydroxy group at position 3 has been oxidised to the give corresponding ketone.  It is also related to or classified as diketone . It is also related to or classified as phytocassane.
The molecule <smiles>Oc1cc([O-])cc2C(=O)c3cc4O[C@H]5OC=C[C@H]5c4c(O)c3C(=O)c12</smiles> is A phenolate anion obtained by deprotonation of the 8-hydroxy group of versicolorin A. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as phenolate anion.
The molecule <smiles>[H][C@]12OCC[C@@]1([H])c1c(O2)cc(OC)c2c1oc1cccc(OC)c1c2=O</smiles> is A sterigmatocystin that is the 8-O-methyl derivative of dihydrosterigmatocystin. It has the role of metabolite. Its functional parent is dihydrosterigmatocystin. It is also related to or classified as sterigmatocystins, cyclic acetal.
The molecule <smiles>[H][C@]12OC=C[C@@]1([H])c1c(O2)cc(OC)c2c1oc1c(O)ccc(OC)c1c2=O</smiles> is A sterigmatocystin that is the 11-hydroxy-8-O-methyl derivative of the parent sterigmatocystin. It has the role of metabolite. Its functional parent is sterigmatocystin. It is also related to or classified as sterigmatocystins, cyclic acetal.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC</smiles> is an alkane that has 36 carbons and a straight-chain structure. It is also related to or classified as long-chain alkane .
The molecule <smiles>OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](CC(=O)C(O)=O)OP(O)(O)=O</smiles> is A ketoaldonic acid phosphate consisting of 3-deoxy-D-manno-oct-2-ulosonic acid having a phospho group at the 4-position. It is also related to or classified as ketoaldonic acid phosphate.