anonymous041/ChEBI-Augmented huggingface dataset:
The molecule CCCCC\C=C\C=C\C(=O)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@]3(OCc4cc(O)cc(O)c34)[C@H](O)[C@H]2OC(=O)\C=C\C=C\C[C@H](O)C(\C)=C\C=C\CC[C@@H](C)CC)[C@H](O)[C@@H](O)[C@H]1O CCCCC\C=C\C=C\C(=O)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@]3(OCc4cc(O)cc(O)c34)[C@H](O)[C@H]2OC(=O)\C=C\C=C\C[C@H](O)C(\C)=C\C=C\CC[C@@H](C)CC)[C@H](O)[C@@H](O)[C@H]1O is A papulacandin substituted by a (2E,4E)-deca-2,4-dienoyl chain at the O-(6') position and a (2E,4E,7S,8E,10E,14S)-7-hydroxy-8,14-dimethylhexadeca-2,4,8,10-tetraenoyl chain at the O-(3) position. It is a carbohydrate-containing antibiotic from the deuteromycetous fungus Papularia sphaerosperma which shows potent antifungal activity against Candida albicans. It has the role of metabolite . It has the role of antifungal agent . Its functional parent is alpha-lactose . Its functional parent is (2E,4E)-deca-2,4-dienoic acid . It is also related to or classified as organic heterotricyclic compound , disaccharide derivative , papulacandin .
The molecule CC(CO)CCNc1ncnc2n(cnc12)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O CC(CO)CCNc1ncnc2n(cnc12)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O is an N-glycosyldihydrozeatin in which the glycosyl fragment is an alpha-D-glucopyranosyl residue located at position 9. It has the role of cytokinin . It is also related to or classified as N-glycosyldihydrozeatin .
The molecule OC[C@H]1O[C@@H]([C@H](O)[C@@H](O)[C@@H]1O)n1cnc2c(NCc3ccccc3)ncnc12 OC[C@H]1O[C@@H]([C@H](O)[C@@H](O)[C@@H]1O)n1cnc2c(NCc3ccccc3)ncnc12 is an N-glycosyl compound that is N-benzyladenine in which an alpha-D-glucopyranosyl residue is attached at position N-9. It has the role of cytokinin . Its functional parent is adenine . It is also related to or classified as 6-alkylaminopurine  . It is also related to or classified as N-glycosyl compound  .
The molecule [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3CO)O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]4CO)[C@@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3CO)O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]4CO)[C@@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO is A linear amino heptasaccharide comprising alpha-sialyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, beta-D-galactosyl and N-acetyl-beta-D-glucosamine residues in a (2->6), (1->4), (1->3), (1->4), (1->3) and (1->4) sequence. It has the role of epitope . It is also related to or classified as glucosamine oligosaccharide , amino heptasaccharide .
The molecule OC[C@H]1O[C@@H]([C@H](O)[C@@H](O)[C@@H]1O)n1cnc2c(NCc3ccco3)ncnc12 OC[C@H]1O[C@@H]([C@H](O)[C@@H](O)[C@@H]1O)n1cnc2c(NCc3ccco3)ncnc12 is an N-glycosyl compound that is kinetin in which an alpha-D-glucopyranosyl residue is attached at position N-9. It has the role of cytokinin . Its functional parent is kinetin . It is also related to or classified as 6-alkylaminopurine  . It is also related to or classified as N-glycosyl compound  . It is also related to or classified as furans .
The molecule CC\C=C/C=C/C(O)C\C=C/C\C=C/C\C=C/C\C=C/CCC(O)=O CC\C=C/C=C/C(O)C\C=C/C\C=C/C\C=C/C\C=C/CCC(O)=O is A hydroxydocosahexaenoic acid that consists of 4Z,7Z,10Z,13Z,17E,19Z-docosahexaenoic acid bearing an additional 16-hydroxy substituent. It has the role of metabolite . It is also related to or classified as hydroxydocosahexaenoic acid .
The molecule CC[C@H](C)CC\C=C\C=C(/C)[C@@H](O)C\C=C\C=C\C(=O)O[C@@H]1[C@@H](O)[C@@]2(OCc3cc(O)cc(O)c23)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](COC(=O)\C=C\C=C\C=C\C(O)CC)[C@H](O)[C@H](O)[C@H]1O CC[C@H](C)CC\C=C\C=C(/C)[C@@H](O)C\C=C\C=C\C(=O)O[C@@H]1[C@@H](O)[C@@]2(OCc3cc(O)cc(O)c23)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](COC(=O)\C=C\C=C\C=C\C(O)CC)[C@H](O)[C@H](O)[C@H]1O is A papulacandin that is papulacandin A in which the (2E,4E)-deca-2,4-dienoyl chain at the O-(6') position is replaced by a (2E,4E,6E)-8-hydroxydeca-2,4,6-trienoyl chain. It is a carbohydrate-containing antibiotic from the deuteromycetous fungus Papularia sphaerosperma which shows potent antifungal activity against Candida albicans. It has the role of metabolite . It has the role of antifungal agent . Its functional parent is alpha-lactose . It is also related to or classified as organic heterotricyclic compound , disaccharide derivative , papulacandin .
The molecule [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]3NC(C)=O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]3NC(C)=O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO is A linear amino pentasaccharide comprising alpha-sialyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, beta-D-galactosyl and N-acetyl-beta-D-glucosamine residues in a (2->6), (1->4), (1->3) and (1->3) sequence. It has the role of epitope . It is also related to or classified as glucosamine oligosaccharide , amino pentasaccharide .
The molecule CC(C)=CCNc1ncnc2n(cnc12)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O CC(C)=CCNc1ncnc2n(cnc12)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O is A glucosyl-N(6)-isopentenyladenine in which the glucosyl moiety is in the pyranose form, has alpha-D-configuration and is located at position N-9. It is also related to or classified as N-glycosyl compound  . It is also related to or classified as glucosyl-N(6)-isopentenyladenine .
The molecule CCC(O)\C=C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(O)=O CCC(O)\C=C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(O)=O is A hydroxydocosahexaenoic acid that consists of 4Z,7Z,10Z,13Z,16Z,18E-docosahexaenoic acid bearing an additional 20-hydroxy substituent. It has the role of metabolite . It is also related to or classified as hydroxydocosahexaenoic acid .
The molecule CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C=C/C(O)CCC(O)=O CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C=C/C(O)CCC(O)=O is A hydroxydocosahexaenoic acid that consists of 5E,7Z,10Z,13Z,16Z,19Z-docosahexaenoic acid bearing an additional 4-hydroxy substituent. It has the role of metabolite . It is also related to or classified as hydroxydocosahexaenoic acid .
The molecule OC(=O)c1cccc(Oc2ccccc2)c1 OC(=O)c1cccc(Oc2ccccc2)c1 is A phenoxybenzoic acid in which the phenoxy group is meta to the carboxy group. It is a metabolite of pyrethroid insecticides. It has the role of human xenobiotic metabolite . It has the role of marine xenobiotic metabolite . It is also related to or classified as phenoxybenzoic acid .
The molecule CC[C@H](C)CC\C=C\C=C(/C)[C@@H](O)C\C=C\C=C\C(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@]2(OCc3cc(O)cc(O)c23)[C@@H]1O CC[C@H](C)CC\C=C\C=C(/C)[C@@H](O)C\C=C\C=C\C(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@]2(OCc3cc(O)cc(O)c23)[C@@H]1O is A papulacandin that is papulacandin A in which the 6-O-acylgalactosyl group is replaced by a hydrogen. It is a carbohydrate-containing antibiotic from the deuteromycetous fungus Papularia sphaerosperma which shows potent antifungal activity against Candida albicans. It has the role of metabolite . It has the role of antifungal agent . It is also related to or classified as organic heterotricyclic compound , monosaccharide derivative , papulacandin .
The molecule [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1CO)C(O)=O)C(O)=O)C(O)=O)C(O)=O)[C@H](O)[C@H](O)CO [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@@H](O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1CO)C(O)=O)C(O)=O)C(O)=O)C(O)=O)[C@H](O)[C@H](O)CO is A branched amino heptasaccharide consisting of a chain of four alpha-sialyl residues, a beta-D-galactosyl residue and a beta-D-glucose residue linked sequentially (2->8), (2->8), (2->8), (2->3) and (1->4), to the galactosyl residue of which is also linked (1->4) an N-acetyl-beta-D-galactosaminyl residue. It has the role of epitope . It is also related to or classified as galactosamine oligosaccharide , amino heptasaccharide .
The molecule OC[C@H]1O[C@@H](O)[C@H](NC(=O)CO)[C@@H](O)[C@@H]1O OC[C@H]1O[C@@H](O)[C@H](NC(=O)CO)[C@@H](O)[C@@H]1O is an N-acylglucosamine where the N-acyl group is specified as glycoloyl and the configuration of the glucosamine is beta-D. It has the role of epitope . It is also related to or classified as N-acylglucosamine  . It is also related to or classified as N-acyl-hexosamine  . It is also related to or classified as amino monosaccharide .
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 hydroxyoctadecatrienoic acid that consists of 10E,12Z,15Z-octadecatrienoic acid bearing an additional 9-hydroxy substituent. It has the role of metabolite . It is a conjugate acid of 9-HOTrE(1-) . It is also related to or classified as HOTrE , hydroxy fatty acid .
The molecule C[C@@H]1[C@H](O)CCC2=CC[C@H](C[C@]12C)C(C)=C C[C@@H]1[C@H](O)CCC2=CC[C@H](C[C@]12C)C(C)=C is an eremophilane sesquiterpenoid that is (+)-5-epi-aristolochene carrying an additional 3alpha-hydroxy substituent. It has the role of plant metabolite . Its functional parent is (+)-5-epi-aristolochene . It is also related to or classified as eremophilane sesquiterpenoid .
The molecule C\C(CO)=C/CNc1ncnc2n(cnc12)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C\C(CO)=C/CNc1ncnc2n(cnc12)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O is an N-glycosylzeatin that is trans-zeatin having an alpha-D-glucopyranosyl residue attached at position N-9. It is also related to or classified as glucosyl-N(6)-isopentenyladenine , N-glycosylzeatin .
The molecule C(\CC)=C\CC(/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O)O C(\CC)=C\CC(/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O)O is A hydroxyicosapentaenoic acid that consists of 5Z,8Z,11Z,13E,17Z-eicosapentaenoic acid bearing an additional 15-hydroxy substituent. It has the role of mouse metabolite . It is also related to or classified as HEPE , hydroxy polyunsaturated fatty acid .
The molecule CCCCCC(O)\C=C\C=C/C\C=C/CCCCCCC(O)=O CCCCCC(O)\C=C\C=C/C\C=C/CCCCCCC(O)=O is A hydroxyeicosatrienoic acid that consists of 8Z,11Z,13E-icosatrienoic acid bearing an additional 15-hydroxy substituent. It has the role of metabolite . Its functional parent is all-cis-icosa-8,11,14-trienoic acid . It is also related to or classified as HETrE .
The molecule CC\C=C/C\C=C/C\C=C/C=C/C(O)C\C=C/C\C=C/CCC(O)=O CC\C=C/C\C=C/C\C=C/C=C/C(O)C\C=C/C\C=C/CCC(O)=O is A hydroxydocosahexaenoic acid that consists of 4Z,7Z,11E,13Z,16Z,19Z-docosahexaenoic acid bearing an additional 10-hydroxy substituent. It has the role of metabolite . It is also related to or classified as hydroxydocosahexaenoic acid .
The molecule OC(=O)c1ccc(Oc2ccccc2)cc1 OC(=O)c1ccc(Oc2ccccc2)cc1 is A phenoxybenzoic acid in which the phenoxy group is para to the carboxy group. It is also related to or classified as phenoxybenzoic acid .
The molecule CC(C1=C(O)C(=O)c2ccccc2C1=O)C1=C(O)C(=O)c2ccccc2C1=O CC(C1=C(O)C(=O)c2ccccc2C1=O)C1=C(O)C(=O)c2ccccc2C1=O is A hydroxy-1,4-naphthoquinone that is ethane in which one of the carbons is substituted by two 3-hydroxy-1,4-naphthoquinon-2-yl groups. It has the role of metabolite . It has the role of cyclooxygenase 2 inhibitor . It has the role of EC 1.3.1.22 [3-oxo-5alpha-steroid 4-dehydrogenase (NADP(+))] inhibitor . It has the role of antipruritic drug . It is a conjugate acid of impatienol(2-) . It is also related to or classified as hydroxy-1,4-naphthoquinone .
The molecule C[C@@H]1CC[C@@H](O)C2=CC[C@H](C[C@]12C)C(C)=C C[C@@H]1CC[C@@H](O)C2=CC[C@H](C[C@]12C)C(C)=C is an eremophilane sesquiterpenoid that is (+)-5-epi-aristolochene carrying an additional 1beta-hydroxy substituent. Its functional parent is (+)-5-epi-aristolochene . It is also related to or classified as secondary allylic alcohol  . It is also related to or classified as eremophilane sesquiterpenoid .
The molecule OC[C@H]1O[C@@H](Oc2cc3c([O-])cc([O-])cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@H]1O OC[C@H]1O[C@@H](Oc2cc3c([O-])cc([O-])cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@H]1O is A phenolate anion obtained by deprotonation of the 5- and 7-hydroxy groups of cyanidin 3-O-beta-D-galactoside. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has the role of plant metabolite . It has the role of food component . It is also related to or classified as phenolate anion .
The molecule CCCCC\C=C/C\C=C/C=C/C(O)C\C=C/CCCC(O)=O CCCCC\C=C/C\C=C/C=C/C(O)C\C=C/CCCC(O)=O is an HETE having a 8-hydroxy group and (5Z)-, (9E)-, (11Z)- and (14Z)-double bonds. It has the role of mouse metabolite . It is a conjugate acid of 8-HETE(1-) . It is also related to or classified as HETE .
The molecule [H][C@@]12C[C@@H](O)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C [H][C@@]12C[C@@H](O)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C is A C21-steroid hormone that is 1,4-pregnadiene-3,20-dione carrying four hydroxy substituents at positions 11beta, 16alpha, 17alpha and 21 as well as a fluoro substituent at position 9. Used in the form of its 16,17-acetonide to treat various skin infections. It has the role of anti-inflammatory drug . It has the role of anti-allergic agent . It is also related to or classified as primary alpha-hydroxy ketone  . It is also related to or classified as tertiary alpha-hydroxy ketone  . It is also related to or classified as 16alpha-hydroxy steroid  .    It is also related to or classified as 11beta-hydroxy steroid  .  It is also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as glucocorticoid , 17alpha-hydroxy steroid , 21-hydroxy steroid , 20-oxo steroid , fluorinated steroid , C21-steroid hormone .
The molecule CC\C=C/CC(O)\C=C\C=C/CCCCCCCC(O)=O CC\C=C/CC(O)\C=C\C=C/CCCCCCCC(O)=O is A hydroxyoctadecatrienoic acid that consists of 9Z,11E,15Z-octadecatrienoic acid bearing an additional 13-hydroxy substituent. It is also related to or classified as HOTrE , hydroxy fatty acid .
The molecule OC(=O)c1ccccc1Oc1ccccc1 OC(=O)c1ccccc1Oc1ccccc1 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 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 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 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 C[C@H](O)CCC[C@H](O)c1c(O)cc2C(=O)c3cc([O-])cc(O)c3C(=O)c2c1O C[C@H](O)CCC[C@H](O)c1c(O)cc2C(=O)c3cc([O-])cc(O)c3C(=O)c2c1O 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 CCCCC[C@H](O)c1c(O)cc2C(=O)c3cc([O-])cc(O)c3C(=O)c2c1O CCCCC[C@H](O)c1c(O)cc2C(=O)c3cc([O-])cc(O)c3C(=O)c2c1O 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 OCC[C@H](CO)c1c(O)cc2C(=O)c3cc([O-])cc(O)c3C(=O)c2c1O OCC[C@H](CO)c1c(O)cc2C(=O)c3cc([O-])cc(O)c3C(=O)c2c1O 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 CC(=O)CCC[C@H](O)c1c(O)cc2C(=O)c3cc([O-])cc(O)c3C(=O)c2c1O CC(=O)CCC[C@H](O)c1c(O)cc2C(=O)c3cc([O-])cc(O)c3C(=O)c2c1O 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 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 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 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 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 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 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 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 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 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 CC(C)=CCNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O CC(C)=CCNc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O 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 CC(=O)CC[C@@H]1[C@@H](O)Oc2cc3C(=O)c4cc([O-])cc(O)c4C(=O)c3c(O)c12 CC(=O)CC[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 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 CSCC[C@@H](NC(C)=O)C([O-])=O CSCC[C@@H](NC(C)=O)C([O-])=O 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 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 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 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 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] 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] 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 CC(C)Cc1c([O-])[n+]([O-])c(CC(C)C)c([O-])[n+]1[O-] CC(C)Cc1c([O-])[n+]([O-])c(CC(C)C)c([O-])[n+]1[O-] 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 COc1[nH+]c2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CC[NH+](C)C)c1cccc2ccccc12 COc1[nH+]c2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CC[NH+](C)C)c1cccc2ccccc12 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 .