anonymous041/ChEBI-Augmented huggingface dataset:
The molecule 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 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 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 C(C([O-])=O)C/C=C\C/C=C\C/C=C\CC(/C=C/C=C\C/C=C\CC)O C(C([O-])=O)C/C=C\C/C=C\C/C=C\CC(/C=C/C=C\C/C=C\CC)O 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 CC\C=C/C\C=C/C=C/C(O)CCCCCCCC([O-])=O CC\C=C/C\C=C/C=C/C(O)CCCCCCCC([O-])=O 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 C(\CC(/C=C/C=C\C/C=C\CCCCC)O)=C\CCCC([O-])=O C(\CC(/C=C/C=C\C/C=C\CCCCC)O)=C\CCCC([O-])=O 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 COc1ccc([C@@H]2COc3cc(O)ccc3[C@@H]2O)c(O)c1 COc1ccc([C@@H]2COc3cc(O)ccc3[C@@H]2O)c(O)c1 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 [Na+].Cc1ccc(cc1)C(=O)c1ccc(CC([O-])=O)n1C [Na+].Cc1ccc(cc1)C(=O)c1ccc(CC([O-])=O)n1C 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 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 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 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 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 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 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 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 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 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 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 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 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 CCCCCC(=O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1CCCCCCC([O-])=O CCCCCC(=O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1CCCCCCC([O-])=O 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 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 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 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 COc1ccc([C@@H]2COc3cc(O)ccc3[CH+]2)c(O)c1 COc1ccc([C@@H]2COc3cc(O)ccc3[CH+]2)c(O)c1 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 COc1ccc([C@@H]2COC3=CC(=O)C=CC3=C2)c(O)c1 COc1ccc([C@@H]2COC3=CC(=O)C=CC3=C2)c(O)c1 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 CCCCC\C=C/CC(O)C(O)CCCCCCCC(O)=O CCCCC\C=C/CC(O)C(O)CCCCCCCC(O)=O 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 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 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 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 [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 [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 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 CCCCCC(O)C(O)C\C=C/CCCCCCCC([O-])=O CCCCCC(O)C(O)C\C=C/CCCCCCCC([O-])=O 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 CCCCC\C=C/CC(O)C(O)CCCCCCCC([O-])=O CCCCC\C=C/CC(O)C(O)CCCCCCCC([O-])=O 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 CCCCCC(O)C(O)C\C=C/CCCCCCCC(O)=O CCCCCC(O)C(O)C\C=C/CCCCCCCC(O)=O 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 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 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 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 [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 [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 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 CCC(O)C(O)C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(O)=O CCC(O)C(O)C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(O)=O 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 [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 [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 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 [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 [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 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 [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 [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 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 OCC[C@@H]1[C@@H](O)Oc2cc3C(=O)c4cc(O)cc(O)c4C(=O)c3c(O)c12 OCC[C@@H]1[C@@H](O)Oc2cc3C(=O)c4cc(O)cc(O)c4C(=O)c3c(O)c12 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 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 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 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 CC(=O)OCC[C@@H]1[C@@H](O)Oc2cc3C(=O)c4cc(O)cc(O)c4C(=O)c3c(O)c12 CC(=O)OCC[C@@H]1[C@@H](O)Oc2cc3C(=O)c4cc(O)cc(O)c4C(=O)c3c(O)c12 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 CC(=O)CC[C@H](CO)c1c([O-])cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c1O CC(=O)CC[C@H](CO)c1c([O-])cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c1O 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 CC(=O)OCC[C@@H]1[C@@H](O)Oc2cc3C(=O)c4cc([O-])cc(O)c4C(=O)c3c(O)c12 CC(=O)OCC[C@@H]1[C@@H](O)Oc2cc3C(=O)c4cc([O-])cc(O)c4C(=O)c3c(O)c12 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 CC(=O)OCC[C@H](CO)c1c([O-])cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c1O CC(=O)OCC[C@H](CO)c1c([O-])cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c1O 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 OCC[C@@H]1[C@@H](O)Oc2cc3C(=O)c4cc([O-])cc(O)c4C(=O)c3c(O)c12 OCC[C@@H]1[C@@H](O)Oc2cc3C(=O)c4cc([O-])cc(O)c4C(=O)c3c(O)c12 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 [H][C@]12OCC[C@@]1([H])c1c(O)c3C(=O)c4c(O)cc(O)cc4C(=O)c3cc1O2 [H][C@]12OCC[C@@]1([H])c1c(O)c3C(=O)c4c(O)cc(O)cc4C(=O)c3cc1O2 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 [H][C@]12OCC[C@@]1([H])c1c(O2)cc(OC)c2c1oc1c(O)ccc(OC)c1c2=O [H][C@]12OCC[C@@]1([H])c1c(O2)cc(OC)c2c1oc1c(O)ccc(OC)c1c2=O 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 Oc1cc([O-])cc2C(=O)c3cc4O[C@H]5OCC[C@H]5c4c(O)c3C(=O)c12 Oc1cc([O-])cc2C(=O)c3cc4O[C@H]5OCC[C@H]5c4c(O)c3C(=O)c12 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 CC(=O)OCC[C@H](CO)c1c(O)cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c1O CC(=O)OCC[C@H](CO)c1c(O)cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c1O is an optically active form of versiconol acetate having 3S-configuration. It is also related to or classified as versiconol acetate  .
The molecule C[C@H](N)C(=O)N[C@@H](C[C@@H]1CCC(=O)[C@@H]2O[C@H]12)C(O)=O C[C@H](N)C(=O)N[C@@H](C[C@@H]1CCC(=O)[C@@H]2O[C@H]12)C(O)=O 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 [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 [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 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 Oc1cc([O-])cc2C(=O)c3cc4O[C@H]5OC=C[C@H]5c4c(O)c3C(=O)c12 Oc1cc([O-])cc2C(=O)c3cc4O[C@H]5OC=C[C@H]5c4c(O)c3C(=O)c12 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 [H][C@]12OCC[C@@]1([H])c1c(O2)cc(OC)c2c1oc1cccc(OC)c1c2=O [H][C@]12OCC[C@@]1([H])c1c(O2)cc(OC)c2c1oc1cccc(OC)c1c2=O 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 [H][C@]12OC=C[C@@]1([H])c1c(O2)cc(OC)c2c1oc1c(O)ccc(OC)c1c2=O [H][C@]12OC=C[C@@]1([H])c1c(O2)cc(OC)c2c1oc1c(O)ccc(OC)c1c2=O 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 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC 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 OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](CC(=O)C(O)=O)OP(O)(O)=O OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](CC(=O)C(O)=O)OP(O)(O)=O 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 .
The molecule [H][C@]12OCC[C@@]1([H])c1c(O2)cc(OC)c2c1oc1cccc(O)c1c2=O [H][C@]12OCC[C@@]1([H])c1c(O2)cc(OC)c2c1oc1cccc(O)c1c2=O is A sterigmatocystin whose skeleton comprises a xanthone ring system ortho-fused to a dihydrofuranofuran moiety. It has the role of metabolite . It has the role of carcinogenic agent . It is also related to or classified as sterigmatocystins , cyclic acetal .
The molecule C[C@H]([NH3+])C(=O)N[C@@H](C[C@@H]1CCC(=O)[C@@H]2O[C@H]12)C([O-])=O C[C@H]([NH3+])C(=O)N[C@@H](C[C@@H]1CCC(=O)[C@@H]2O[C@H]12)C([O-])=O is A peptide zwitterion obtained by transfer of a proton from the carboxy to the amino group of bacilysin; major species at pH 7.3. It is also related to or classified as dipeptide zwitterion  .
The molecule O[C@](CCCC([O-])=O)(CC([O-])=O)C([O-])=O O[C@](CCCC([O-])=O)(CC([O-])=O)C([O-])=O is A tricarboxylic acid trianion obtained by deprotonation of the three carboxy groups of (R)-dihomocitric acid; major structure at pH 7.3. It is also related to or classified as tricarboxylic acid trianion .
The molecule OC\C=C\CCC#C\C=C\C(O)=O OC\C=C\CCC#C\C=C\C(O)=O is A polyunsaturated fatty acid that is deca-2,8-dien-4-ynoic acid substituted at position 10 by a hydroxy group (the 2E,8E-geoisomer). It has the role of metabolite .    It is also related to or classified as medium-chain fatty acid  . It is also related to or classified as hydroxy polyunsaturated fatty acid , acetylenic fatty acid , straight-chain fatty acid .
The molecule CCCCCCCC\C=C/CCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C CCCCCCCC\C=C/CCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C is an O-acylcarnitine having oleoyl as the acyl substituent. It has the role of human metabolite . It is also related to or classified as O-octadecenoylcarnitine  .
The molecule CC(=O)CC[C@H](CO)c1c([O-])cc2C(=O)c3cc([O-])cc(O)c3C(=O)c2c1O CC(=O)CC[C@H](CO)c1c([O-])cc2C(=O)c3cc([O-])cc(O)c3C(=O)c2c1O is an organic anion obtained by selective deprotonation of the 2- and 7-hydroxy groups of (2S)-versicolorone. It is also related to or classified as organic anion .
The molecule O[C@](CCCCC([O-])=O)(CC([O-])=O)C([O-])=O O[C@](CCCCC([O-])=O)(CC([O-])=O)C([O-])=O is A tricarboxylic acid trianion obtained by deprotonation of the three carboxy groups of (2R)-trihomocitric acid; major species at pH 7.3. It is also related to or classified as tricarboxylic acid trianion .
The molecule OC(=O)CCC[C@@](O)(CC(O)=O)C(O)=O OC(=O)CCC[C@@](O)(CC(O)=O)C(O)=O is A chiral tricarboxylic acid in which a central carbon carries hydroxy, carboxy, carboxymethyl and 3-carboxypropyl substituents with R-configuration at the chiral centre. It is a conjugate acid of (2R)-dihomocitrate(3-) . It is also related to or classified as tertiary alcohol  . It is also related to or classified as tricarboxylic acid .
The molecule OC(=O)CCCCC(=O)C(O)=O OC(=O)CCCCC(=O)C(O)=O is an oxo dicarboxylic acid that is pimelic acid carrying a single oxo substituent at position 2. Its functional parent is pimelic acid . It is a conjugate acid of 2-oxopimelate(2-) . It is also related to or classified as oxo dicarboxylic acid .
The molecule OC(=O)CCC\C(=C\C(O)=O)C(O)=O OC(=O)CCC\C(=C\C(O)=O)C(O)=O is A tricarboxylic acid that consists of pent-1-ene having three carboxy groups located at positions 1, 2 and 5 (the Z-geoisomer). It is a conjugate acid of cis-dihomoaconitate(3-) . It is also related to or classified as tricarboxylic acid .
The molecule Nc1cccc2C(=O)N(C3CCC(=O)NC3=O)C(=O)c12 Nc1cccc2C(=O)N(C3CCC(=O)NC3=O)C(=O)c12 is an aromatic amine that is thalidomide substituted at position 4 on the isoindole ring system by an amino group. Used for the treatment of multiple myeloma in patients who failed to respond to previous therapies. It has the role of antineoplastic agent . It has the role of angiogenesis inhibitor . It has the role of immunomodulator . Its functional parent is thalidomide .   It is also related to or classified as dicarboximide  . It is also related to or classified as isoindoles , aromatic amine , piperidones .
The molecule N[C@@H](CCC(=O)N[C@@H](CSCCN1C(=O)C=CC1=O)C(=O)NCC(O)=O)C(O)=O N[C@@H](CCC(=O)N[C@@H](CSCCN1C(=O)C=CC1=O)C(=O)NCC(O)=O)C(O)=O is N-Ethylmaleimide-S-glutathione. It is also related to or classified as peptide  . It is also related to or classified as maleimides .
The molecule OC(=O)CCCC\C(=C\C(O)=O)C(O)=O OC(=O)CCCC\C(=C\C(O)=O)C(O)=O is A tricarboxylic acid that consists of hex-1-ene having three carboxy groups located at positions 1, 2 and 6 (the Z-geoisomer). It is a conjugate acid of cis-trihomoaconitate(3-) . It is also related to or classified as tricarboxylic acid .