The molecule <smiles>C(\CC)=C\CC(/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O)O</smiles> <smiles>C(\CC)=C\CC(/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O)O</smiles> 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 <smiles>CCCCCC(O)\C=C\C=C/C\C=C/CCCCCCC(O)=O</smiles> <smiles>CCCCCC(O)\C=C\C=C/C\C=C/CCCCCCC(O)=O</smiles> 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 <smiles>CC\C=C/C\C=C/C\C=C/C=C/C(O)C\C=C/C\C=C/CCC(O)=O</smiles> <smiles>CC\C=C/C\C=C/C\C=C/C=C/C(O)C\C=C/C\C=C/CCC(O)=O</smiles> 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 <smiles>OC(=O)c1ccc(Oc2ccccc2)cc1</smiles> <smiles>OC(=O)c1ccc(Oc2ccccc2)cc1</smiles> 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 <smiles>CC(C1=C(O)C(=O)c2ccccc2C1=O)C1=C(O)C(=O)c2ccccc2C1=O</smiles> <smiles>CC(C1=C(O)C(=O)c2ccccc2C1=O)C1=C(O)C(=O)c2ccccc2C1=O</smiles> 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 <smiles>C[C@@H]1CC[C@@H](O)C2=CC[C@H](C[C@]12C)C(C)=C</smiles> <smiles>C[C@@H]1CC[C@@H](O)C2=CC[C@H](C[C@]12C)C(C)=C</smiles> 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 <smiles>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</smiles> <smiles>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</smiles> 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 <smiles>CCCCC\C=C/C\C=C/C=C/C(O)C\C=C/CCCC(O)=O</smiles> <smiles>CCCCC\C=C/C\C=C/C=C/C(O)C\C=C/CCCC(O)=O</smiles> 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 <smiles>[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</smiles> <smiles>[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</smiles> 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 <smiles>CC\C=C/CC(O)\C=C\C=C/CCCCCCCC(O)=O</smiles> <smiles>CC\C=C/CC(O)\C=C\C=C/CCCCCCCC(O)=O</smiles> 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 <smiles>OC(=O)c1ccccc1Oc1ccccc1</smiles> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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> <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 .


The molecule <smiles>[H][C@]12OCC[C@@]1([H])c1c(O2)cc(OC)c2c1oc1cccc(O)c1c2=O</smiles> <smiles>[H][C@]12OCC[C@@]1([H])c1c(O2)cc(OC)c2c1oc1cccc(O)c1c2=O</smiles> 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 <smiles>C[C@H]([NH3+])C(=O)N[C@@H](C[C@@H]1CCC(=O)[C@@H]2O[C@H]12)C([O-])=O</smiles> <smiles>C[C@H]([NH3+])C(=O)N[C@@H](C[C@@H]1CCC(=O)[C@@H]2O[C@H]12)C([O-])=O</smiles> 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 <smiles>O[C@](CCCC([O-])=O)(CC([O-])=O)C([O-])=O</smiles> <smiles>O[C@](CCCC([O-])=O)(CC([O-])=O)C([O-])=O</smiles> 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 <smiles>OC\C=C\CCC#C\C=C\C(O)=O</smiles> <smiles>OC\C=C\CCC#C\C=C\C(O)=O</smiles> 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 <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C</smiles> <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C</smiles> 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 <smiles>CC(=O)CC[C@H](CO)c1c([O-])cc2C(=O)c3cc([O-])cc(O)c3C(=O)c2c1O</smiles> <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- and 7-hydroxy groups of (2S)-versicolorone. It is also related to or classified as organic anion .


The molecule <smiles>O[C@](CCCCC([O-])=O)(CC([O-])=O)C([O-])=O</smiles> <smiles>O[C@](CCCCC([O-])=O)(CC([O-])=O)C([O-])=O</smiles> 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 <smiles>OC(=O)CCC[C@@](O)(CC(O)=O)C(O)=O</smiles> <smiles>OC(=O)CCC[C@@](O)(CC(O)=O)C(O)=O</smiles> 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 <smiles>OC(=O)CCCCC(=O)C(O)=O</smiles> <smiles>OC(=O)CCCCC(=O)C(O)=O</smiles> 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 <smiles>OC(=O)CCC\C(=C\C(O)=O)C(O)=O</smiles> <smiles>OC(=O)CCC\C(=C\C(O)=O)C(O)=O</smiles> 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 <smiles>Nc1cccc2C(=O)N(C3CCC(=O)NC3=O)C(=O)c12</smiles> <smiles>Nc1cccc2C(=O)N(C3CCC(=O)NC3=O)C(=O)c12</smiles> 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 <smiles>N[C@@H](CCC(=O)N[C@@H](CSCCN1C(=O)C=CC1=O)C(=O)NCC(O)=O)C(O)=O</smiles> <smiles>N[C@@H](CCC(=O)N[C@@H](CSCCN1C(=O)C=CC1=O)C(=O)NCC(O)=O)C(O)=O</smiles> 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 <smiles>OC(=O)CCCC\C(=C\C(O)=O)C(O)=O</smiles> <smiles>OC(=O)CCCC\C(=C\C(O)=O)C(O)=O</smiles> 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 .


The molecule <smiles>CC(=O)CC[C@H](CO)c1c(O)cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c1O</smiles> <smiles>CC(=O)CC[C@H](CO)c1c(O)cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c1O</smiles> is an optically active form of tricyclic versicolorone having S-configuration. It is a conjugate acid of (2S)-versicolorone(1-) . It is also related to or classified as versicolorone tricyclic form  .


The molecule <smiles>CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)C=[N+]=[N-])NC(=O)OC(C)(C)C)C(=O)N[C@@H](C(C)C)C(=O)OC</smiles> <smiles>CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)C=[N+]=[N-])NC(=O)OC(C)(C)C)C(=O)N[C@@H](C(C)C)C(=O)OC</smiles> is A tetrapeptide comprising N-(tert-butoxycarbonyl)-6-diazo-5-oxo-L-norleucyl, L-glutaminyl, L-isoleucyl and methyl L-valinate residues coupled in sequence. It has the role of EC 2.3.2.13 (protein-glutamine gamma-glutamyltransferase) inhibitor .  It is also related to or classified as methyl ester  .  It is also related to or classified as tetrapeptide  . It is also related to or classified as carbamate ester , diazo compound .


The molecule <smiles>CC(=O)CSc1n(C)cc[n+]1C</smiles> <smiles>CC(=O)CSc1n(C)cc[n+]1C</smiles> is an imidazolium ion obtained by methylation at position 3 of 1-methyl-2-[(2-oxopropyl)thio]imidazole. It is also related to or classified as imidazolium ion .


The molecule <smiles>[O-]C(=O)CCCC\C(=C\C([O-])=O)C([O-])=O</smiles> <smiles>[O-]C(=O)CCCC\C(=C\C([O-])=O)C([O-])=O</smiles> is A tricarboxylic acid trianion obtained by deprotonation of the three carboxy groups of cis-trihomoaconitic acid; major species at pH 7.3. It is also related to or classified as tricarboxylic acid trianion .


The molecule <smiles>[Cl-].CC(=O)CSc1n(C)cc[n+]1C</smiles> <smiles>[Cl-].CC(=O)CSc1n(C)cc[n+]1C</smiles> is an organic chloride salt in which the cationic component is 1,3-dimethyl-2-[(2-oxopropyl)thio]imidazolium. It has the role of EC 2.3.2.13 (protein-glutamine gamma-glutamyltransferase) inhibitor . It is also related to or classified as organic chloride salt .


The molecule <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP(O)(O)=O)NC(=O)CCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP(O)(O)=O)NC(=O)CCCCCCCCCCC</smiles> is A ceramide 1-phosphate that is the N-dodecanoyl (lauroyl) derivative of sphingosine. It has the role of metabolite . Its functional parent is sphingosine . Its functional parent is dodecanoic acid . It is a conjugate acid of N-dodecanoylsphingosine 1-phosphate(2-) . It is also related to or classified as N-acylsphingosine 1-phosphate  .


The molecule <smiles>[O-]C(=O)CCC\C(=C\C([O-])=O)C([O-])=O</smiles> <smiles>[O-]C(=O)CCC\C(=C\C([O-])=O)C([O-])=O</smiles> is A tricarboxylic acid trianion obtained by deprotonation of the three carboxy groups of cis-dihomoaconitic acid; major species at pH 7.3. It is also related to or classified as tricarboxylic acid trianion .


The molecule <smiles>[O-]C(=O)CCCCC(=O)C([O-])=O</smiles> <smiles>[O-]C(=O)CCCCC(=O)C([O-])=O</smiles> is an oxo dicarboxylate obtained by deprotonation of both carboxy groups of 2-oxopimelic acid; major structure at pH 7.3. Its functional parent is pimelate(2-) . It is also related to or classified as oxo dicarboxylate .


The molecule <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@@H](O)C2)[C@H](C)CC\C=C(/C)C(O)=O</smiles> <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@@H](O)C2)[C@H](C)CC\C=C(/C)C(O)=O</smiles> is A C27 bile acid that is 5beta-cholest-24-en-26-oic acid substituted by hydroxy groups at positions 3alpha and 7beta. It has the role of metabolite .  It is also related to or classified as 7beta-hydroxy steroid  .  It is also related to or classified as 3alpha-hydroxy steroid  . It is also related to or classified as bile acid , dihydroxy monocarboxylic acid , cholestanoid , alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>[H][C@@]12C[C@@H](CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(=O)NCC(O)=O)OS(O)(=O)=O</smiles> <smiles>[H][C@@]12C[C@@H](CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(=O)NCC(O)=O)OS(O)(=O)=O</smiles> is A steroid sulfate that is the 3-O-sulfo derivative of glycochenodeoxycholic acid. It has the role of metabolite . Its functional parent is glycochenodeoxycholic acid .   It is also related to or classified as 7alpha-hydroxy steroid  . It is also related to or classified as steroid sulfate , bile acid glycine conjugate .


The molecule <smiles>CCCCC\C=C\C\C=C\CCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C</smiles> <smiles>CCCCC\C=C\C\C=C\CCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C</smiles> is an O-octadecadienoylcarnitine having linoelaidyl as the acyl substituent. It is also related to or classified as O-octadecadienoylcarnitine  .


The molecule <smiles>[H][C@@](O)(COCCCCCCCCCCCCCCCCCC)COP(O)(=O)OC[C@H](N)C(O)=O</smiles> <smiles>[H][C@@](O)(COCCCCCCCCCCCCCCCCCC)COP(O)(=O)OC[C@H](N)C(O)=O</smiles> is A glycero-3-phosphoserine that is sn-glycero-3-phospho-L-serine substituted at position 1 by an octadecyl group. It has the role of metabolite . It is also related to or classified as glycerophosphoserine .


The molecule <smiles>O[C@H]([C@H](CCCC([O-])=O)C([O-])=O)C([O-])=O</smiles> <smiles>O[C@H]([C@H](CCCC([O-])=O)C([O-])=O)C([O-])=O</smiles> is A tricarboxylic acid trianion obtained by deprotonation of the three carboxy groups of (-)-threo-isodihomocitric acid; major species at pH 7.3. It is also related to or classified as tricarboxylic acid trianion .


The molecule <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP([O-])([O-])=O)NC(=O)CCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP([O-])([O-])=O)NC(=O)CCCCCCCCCCC</smiles> is A N-acylsphingosine 1-phosphate(2-) in which the ceramide N-acyl group is specified as dodecanoyl (lauroyl). It is also related to or classified as N-acylsphingosine 1-phosphate(2-)  .


The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](CO)COP(O)(=O)OCCN</smiles> <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](CO)COP(O)(=O)OCCN</smiles> is A 2-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as (5Z,8Z,11Z,14Z)-eicosatetraenoyl (arachidonoyl). It has the role of metabolite . Its functional parent is arachidonic acid . It is also related to or classified as 2-acyl-sn-glycero-3-phosphoethanolamine  . It is also related to or classified as lysophosphatidylethanolamine 20:4  .


The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](CO)COP([O-])(=O)OCC[NH3+]</smiles> <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H](CO)COP([O-])(=O)OCC[NH3+]</smiles> is A 2-acyl-sn-glycero-3-phosphoethanolamine zwitterion obtained by transfer of a proton from the phosphate to the amino group of 2-arachidonoyl-sn-glycero-3-phosphoethanolamine; major species at pH 7.3. Its functional parent is arachidonic acid . It is also related to or classified as 2-acyl-sn-glycero-3-phosphoethanolamine zwitterion  .


The molecule <smiles>CC1=C(C=C)\C(NC1=O)=C\c1[nH]c(Cc2[nH]c(\C=C3NC(=O)C(C=C)=C\3C)c(C)c2CCC(O)=O)c(CCC(O)=O)c1C</smiles> <smiles>CC1=C(C=C)\C(NC1=O)=C\c1[nH]c(Cc2[nH]c(\C=C3NC(=O)C(C=C)=C\3C)c(C)c2CCC(O)=O)c(CCC(O)=O)c1C</smiles> is A linear tetrapyrrole, product of heme degradation. An isomer of bilirubin. It has the role of metabolite . It is also related to or classified as dicarboxylic acid , biladienes .


The molecule <smiles>[H][C@@](CO\C=C/CCCCCCCCCCCCCC)(COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCCCCCCCCCC</smiles> <smiles>[H][C@@](CO\C=C/CCCCCCCCCCCCCC)(COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCCCCCCCCCC</smiles> is A 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion in which the alk-1-enyl and acyl group are specified as (Z)-hexadec-1-enyl and hexadecanoyl (palmitoyl) respectively. It is also related to or classified as 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion  .


The molecule <smiles>[H][C@@](O)(COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(O)(=O)OCCN</smiles> <smiles>[H][C@@](O)(COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(O)(=O)OCCN</smiles> is A 1-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as 8Z,11Z,14Z,17Z-eicosapentaenoyl (omega-3-arachidonoyl). It has the role of metabolite . Its functional parent is all-cis-8,11,14,17-icosatetraenoic acid . It is also related to or classified as 1-acyl-sn-glycero-3-phosphoethanolamine  . It is also related to or classified as lysophosphatidylethanolamine 20:4  .


The molecule <smiles>[NH3+][C@@H]1[C@@H](O)C(O)O[C@H](CO)[C@H]1O</smiles> <smiles>[NH3+][C@@H]1[C@@H](O)C(O)O[C@H](CO)[C@H]1O</smiles> is A primary ammonium ion resulting from the protonation of the amino group of 3-amino-3-deoxy-D-glucopyranose. It is a conjugate acid of 3-amino-3-deoxy-D-glucopyranose . It is also related to or classified as primary ammonium ion  . It is also related to or classified as organic cation .


The molecule <smiles>[H][C@@](O)(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(O)(=O)OCCN</smiles> <smiles>[H][C@@](O)(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP(O)(=O)OCCN</smiles> is A 1-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as 4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl. It has the role of metabolite . Its functional parent is all-cis-docosa-4,7,10,13,16,19-hexaenoic acid . It is also related to or classified as 1-acyl-sn-glycero-3-phosphoethanolamine  . It is also related to or classified as lysophosphatidylethanolamine 22:6  .


The molecule <smiles>[H][C@@](CO\C=C/CCCCCCCCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCC</smiles> <smiles>[H][C@@](CO\C=C/CCCCCCCCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCC</smiles> is A 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine in which the alk-1-enyl and acyl group are specified as (Z)-hexadec-1-enyl and hexadecanoyl (palmitoyl) respectively. It is also related to or classified as 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine  .


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@@H](O)[C@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])C[C@@H](O)[C@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O</smiles> is A dihydroxy-5beta-cholanic acid with hydroxy groups located at positions 3beta and 6beta. It has the role of metabolite .   It is also related to or classified as 3beta-hydroxy steroid  . It is also related to or classified as dihydroxy-5beta-cholanic acid , bile acid , 6beta-hydroxy steroid .


The molecule <smiles>[H][C@@](CO)(COP(O)(=O)OCCN)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC</smiles> <smiles>[H][C@@](CO)(COP(O)(=O)OCCN)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC</smiles> is A 2-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as 8Z,11Z,14Z,17Z-eicosapentaenoyl (omega-3-arachidonoyl). It has the role of metabolite . Its functional parent is all-cis-8,11,14,17-icosatetraenoic acid . It is also related to or classified as 2-acyl-sn-glycero-3-phosphoethanolamine  . It is also related to or classified as lysophosphatidylethanolamine 20:4  .


The molecule <smiles>[H][C@@](COCCCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC</smiles> <smiles>[H][C@@](COCCCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC</smiles> is A 2-acyl-1-alkyl-sn-glycero-3-phosphocholine in which the acyl and alkyl groups are specified as hexadecanoyl (palmitoyl) and hexadecyl respectively. It is also related to or classified as 2-acyl-1-alkyl-sn-glycero-3-phosphocholine  .


The molecule <smiles>[NH3+][C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]1O</smiles> <smiles>[NH3+][C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]1O</smiles> is an organic cation obtained by protonation of the primary amino groups of kanamycin X. It is a conjugate acid of kanamycin X . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>O[C@H]([C@H](CCCC(O)=O)C(O)=O)C(O)=O</smiles> <smiles>O[C@H]([C@H](CCCC(O)=O)C(O)=O)C(O)=O</smiles> is A tricarboxylic acid that is pimelic acid carrying an additional carboxy substituent at position 3 as well as a hydroxy substituent at position 2 (the 2R,3S-diastereomer). It is a conjugate acid of (-)-threo-isodihomocitrate(3-) .  It is also related to or classified as secondary alcohol  . It is also related to or classified as tricarboxylic acid .


The molecule <smiles>NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)C(=O)[C@@H](O)[C@@H]1O</smiles> <smiles>NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)C(=O)[C@@H](O)[C@@H]1O</smiles> is A kanamycin obtained by dehydrogenation at position 2' of kanamycin A. Its functional parent is kanamycin A . It is also related to or classified as kanamycins .


The molecule <smiles>[NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)C(=O)[C@@H](O)[C@@H]1O</smiles> <smiles>[NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H]([NH3+])[C@H]3O)[C@H]2O)C(=O)[C@@H](O)[C@@H]1O</smiles> is A quadruply-charged organic cation arising from protonation of the four amino groups of 2'-oxokanamycin A; major species at pH 7.3. It is a conjugate acid of 2'-oxokanamycin . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>C(SSCc1ccccc1)c1ccccc1</smiles> <smiles>C(SSCc1ccccc1)c1ccccc1</smiles> is an organic disulfide that results from the formal oxidative dimerisation of benzyl thiol. It has the role of metabolite .  It is also related to or classified as organic disulfide  . It is also related to or classified as organic aromatic compound .


The molecule <smiles>Oc1ccc(cc1)C(c1ccc(O)cc1)(C(F)(F)F)C(F)(F)F</smiles> <smiles>Oc1ccc(cc1)C(c1ccc(O)cc1)(C(F)(F)F)C(F)(F)F</smiles> is an organofluorine compound that is  bisphenol A with its methyl hydrogens replaced by fluorines. It has the role of metabolite . Its functional parent is bisphenol A .  It is also related to or classified as organofluorine compound  . It is also related to or classified as bisphenol .


The molecule <smiles>CC(=O)O[C@@H]1C(=O)c2c(O)c3c(O)cc(O)cc3c(CC=C(C)C)c2C[C@@]1(O)CC(=O)\C=C(\C)O</smiles> <smiles>CC(=O)O[C@@H]1C(=O)c2c(O)c3c(O)cc(O)cc3c(CC=C(C)C)c2C[C@@]1(O)CC(=O)\C=C(\C)O</smiles> is A carbotricyclic compound obtained from the pathogenic fungi Aspergillus fumigatus and Neosartorya fischeri following activation of their polycyclic polyketide prenyltransferase (pcPTase)-containing silent clusters. It exhibits T-cell antiproliferative activity with an IC50 of 3 muM, suggesting a possible physiological role as an immunosuppressive agent. It has the role of immunosuppressive agent . It has the role of fungal metabolite . It is also related to or classified as polyketide  . It is also related to or classified as tertiary alcohol  . It is also related to or classified as phenols  .   It is also related to or classified as acetate ester  . It is also related to or classified as cyclic ketone , anthracenes , carbotricyclic compound .


The molecule <smiles>[H][C@@]12CCCN1C(=O)[C@]1([H])Cc3c([nH]c4cc(OC)ccc34)[C@H](C=C(C)C)N1C2=O</smiles> <smiles>[H][C@@]12CCCN1C(=O)[C@]1([H])Cc3c([nH]c4cc(OC)ccc34)[C@H](C=C(C)C)N1C2=O</smiles> is an organic heteropentacyclic compound that is a mycotoxic indole alkaloid produced by several fungi. A potent and specific inhibitor of the breast cancer resistance protein multidrug transporter. It has the role of mycotoxin . It has the role of breast cancer resistance protein inhibitor . It is also related to or classified as aromatic ether , organic heteropentacyclic compound , indole alkaloid .


The molecule <smiles>CCCCCCCCCCCCCCC[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCC[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCC</smiles> is A N-acylsphinganine-1-phosphocholine in which the acyl group is pentadecanoyl. Its functional parent is pentadecanoic acid . It is also related to or classified as N-acylsphinganine-1-phosphocholine  .


The molecule <smiles>CCCCCCCCC\C=C\CC\C=C\[C@@H](O)[C@@H](N)CO</smiles> <smiles>CCCCCCCCC\C=C\CC\C=C\[C@@H](O)[C@@H](N)CO</smiles> is A sphingoid that is sphingosine having an additional trans-double bond at position 8. It has the role of mouse metabolite . Its functional parent is sphingosine . It is also related to or classified as sphingoid  .


The molecule <smiles>[H][C@@]12CCCN1C(=O)[C@H](Cc1c(CC=C(C)C)[nH]c3cc(O)ccc13)NC2=O</smiles> <smiles>[H][C@@]12CCCN1C(=O)[C@H](Cc1c(CC=C(C)C)[nH]c3cc(O)ccc13)NC2=O</smiles> is A cyclic dipeptide that is brevianamide F (cyclo-L-Trp-L-Pro) substituted at positions 2 and 6 on the indole ring by prenyl and hydroxy groups respectively. Its functional parent is brevianamide F .   It is also related to or classified as dipeptide  . It is also related to or classified as indoles , indole alkaloid , pyrrolopyrazine .


The molecule <smiles>[H][C@@]12CCCN1C(=O)[C@]1(O)[C@@H](OCC=C(C)C)c3c4n([C@H](OOC(C)(C)C[C@]4([H])N1C2=O)C=C(C)C)c1cc(OC)ccc31</smiles> <smiles>[H][C@@]12CCCN1C(=O)[C@]1(O)[C@@H](OCC=C(C)C)c3c4n([C@H](OOC(C)(C)C[C@]4([H])N1C2=O)C=C(C)C)c1cc(OC)ccc31</smiles> is an organic heterohexacyclic compound that is a mycotoxic indole alkaloid obtained by prenylation of the 10-hydroxy group of verruculogen. It has the role of mycotoxin . Its functional parent is verruculogen . It is also related to or classified as diol  . It is also related to or classified as organic peroxide , aromatic ether , indole alkaloid , organic heterohexacyclic compound .


The molecule <smiles>[H][C@@]12CCCN1C(=O)[C@]1(O)[C@@H](O)c3c([nH]c4cc(OC)ccc34)[C@H](C=C(C)C)N1C2=O</smiles> <smiles>[H][C@@]12CCCN1C(=O)[C@]1(O)[C@@H](O)c3c([nH]c4cc(OC)ccc34)[C@H](C=C(C)C)N1C2=O</smiles> is an indole alkaloid  that is fumitremorgin C substituted at positions 12 and 13 by hydroxy groups. Its functional parent is fumitremorgin C . It is also related to or classified as diol  . It is also related to or classified as aromatic ether , organic heteropentacyclic compound , indole alkaloid .


The molecule <smiles>[H][C@@](CO)(COP(O)(=O)OCCN)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC</smiles> <smiles>[H][C@@](CO)(COP(O)(=O)OCCN)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC</smiles> is A 2-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as 4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl. It has the role of metabolite . Its functional parent is all-cis-docosa-4,7,10,13,16,19-hexaenoic acid . It is also related to or classified as 2-acyl-sn-glycero-3-phosphoethanolamine  . It is also related to or classified as lysophosphatidylethanolamine 22:6  .


The molecule <smiles>[H][C@@]12CCCN1C(=O)[C@H](Cc1c(CC=C(C)C)[nH]c3cc(OC)ccc13)NC2=O</smiles> <smiles>[H][C@@]12CCCN1C(=O)[C@H](Cc1c(CC=C(C)C)[nH]c3cc(OC)ccc13)NC2=O</smiles> is A cyclic dipeptide that is brevianamide F (cyclo-L-Trp-L-Pro) substituted at positions 2 and 6 on the indole ring by prenyl and methoxy groups respectively. It has the role of breast cancer resistance protein inhibitor . Its functional parent is brevianamide F .    It is also related to or classified as dipeptide  . It is also related to or classified as indoles , aromatic ether , indole alkaloid , pyrrolopyrazine .


The molecule <smiles>N[C@@H](Cc1cc(O)c(O)cc1O)C(O)=O</smiles> <smiles>N[C@@H](Cc1cc(O)c(O)cc1O)C(O)=O</smiles> is an L-alpha-amino acid that is L-dopa carrying an additional hydroxy substituent at position 6. Its functional parent is L-dopa . It is also related to or classified as non-proteinogenic L-alpha-amino acid , L-phenylalanine derivative .


The molecule <smiles>COC(=O)c1ccccc1</smiles> <smiles>COC(=O)c1ccccc1</smiles> is A benzoate ester obtained by condensation of benzoic acid and methanol. It has the role of insect attractant . It has the role of metabolite . It is also related to or classified as methyl ester  . It is also related to or classified as benzoate ester .


The molecule <smiles>[H][C@@]12CCCN1C(=O)[C@]1([H])Cc3c([nH]c4ccccc34)[C@H](C=C(C)C)N1C2=O</smiles> <smiles>[H][C@@]12CCCN1C(=O)[C@]1([H])Cc3c([nH]c4ccccc34)[C@H](C=C(C)C)N1C2=O</smiles> is an organic heteropentacyclic compound that is a mycotoxic indole alkaloid, consisting of fumitremorgin C lacking the 9-methoxy substituent. It has the role of mycotoxin . It is also related to or classified as organic heteropentacyclic compound , indole alkaloid .


The molecule <smiles>Nc1ccc(cc1)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O</smiles> <smiles>Nc1ccc(cc1)[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 4-(beta-D-ribofuranosyl)aminobenzene 5'-phosphate. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CC(C)(C)C(N)C(O)=O</smiles> <smiles>CC(C)(C)C(N)C(O)=O</smiles> is A glycine derivative that is glycine with a tertiary butyl group at position 2. It has the role of metabolite . It is also related to or classified as non-proteinogenic alpha-amino acid .


The molecule <smiles>[H][C@@]12CCCN1C(=O)[C@]1(O)[C@@H](O)c3c4n([C@H](OOC(C)(C)C[C@]4([H])N1C2=O)C=C(C)C)c1cc(OC)ccc31</smiles> <smiles>[H][C@@]12CCCN1C(=O)[C@]1(O)[C@@H](O)c3c4n([C@H](OOC(C)(C)C[C@]4([H])N1C2=O)C=C(C)C)c1cc(OC)ccc31</smiles> is an organic heterohexacyclic compound that is a mycotoxic indole alkaloid isolated from Penicillium and Aspergillus species. It has the role of mycotoxin . It has the role of GABA modulator . It has the role of potassium channel blocker . It has the role of Aspergillus metabolite . It has the role of Penicillium metabolite . It is also related to or classified as diol  . It is also related to or classified as organic peroxide , aromatic ether , indole alkaloid , organic heterohexacyclic compound .


The molecule <smiles>[H][C@@]12CCCN1C(=O)[C@H](Cc1c(CC=C(C)C)[nH]c3ccccc13)NC2=O</smiles> <smiles>[H][C@@]12CCCN1C(=O)[C@H](Cc1c(CC=C(C)C)[nH]c3ccccc13)NC2=O</smiles> is A cyclic dipeptide that is brevianamide F (cyclo-L-Trp-L-Pro) substituted at position 2 on the indole ring by a prenyl group. Its functional parent is brevianamide F .   It is also related to or classified as dipeptide  . It is also related to or classified as indoles , indole alkaloid , pyrrolopyrazine .


The molecule <smiles>Nc1nc2NCC(=Nc2c(=O)[nH]1)[C@H](O)[C@@H](CO)OP([O-])([O-])=O</smiles> <smiles>Nc1nc2NCC(=Nc2c(=O)[nH]1)[C@H](O)[C@@H](CO)OP([O-])([O-])=O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 7,8-dihydroneopterin 2'-phosphate. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>Nc1nc2NCC(=Nc2c(=O)[nH]1)[C@H](O)[C@@H](CO)OP(O)(O)=O</smiles> <smiles>Nc1nc2NCC(=Nc2c(=O)[nH]1)[C@H](O)[C@@H](CO)OP(O)(O)=O</smiles> is A pterin phosphate that is 7,8-dihydroneopterin carrying a single monophosphate substituent at position 2'. Its functional parent is 7,8-dihydroneopterin . It is a conjugate acid of 7,8-dihydroneopterin 2'-phosphate(2-) . It is also related to or classified as neopterins , pterin phosphate , dihydropterin .


The molecule <smiles>CC(C)[C@H]1CC\C(C)=C\CC\C(C)=C\[C@@H]1O</smiles> <smiles>CC(C)[C@H]1CC\C(C)=C\CC\C(C)=C\[C@@H]1O</smiles> is A germacrane sesquiterpenoid derived from germacrane by dehydrogenation between the 1-10 and 4-5 positions as well as hydroxylation at position 6. It is also related to or classified as secondary alcohol  . It is also related to or classified as germacrane sesquiterpenoid .


The molecule <smiles>OCCC(=C)C(=O)OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OCCC(=C)C(=O)OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A 6-O-acyl-D-glucose that is the 6-O-(4-hydroxy-2-methylenebutanoyl) derivative of D-glucopyranose. It has the role of metabolite . It has the role of allergen . Its functional parent is D-glucopyranose . It is also related to or classified as homoallylic alcohol  . It is also related to or classified as 6-O-acyl-D-glucose .


The molecule <smiles>CCCCC\C=C/C\C=C/CC(O)\C=C/C=C/CCCC(O)=O</smiles> <smiles>CCCCC\C=C/C\C=C/CC(O)\C=C/C=C/CCCC(O)=O</smiles> is an HETE having a 9-hydroxy group and (5E)-, (7Z)-, (11Z)- and (14Z)-double bonds. It has the role of metabolite . It is also related to or classified as HETE .


The molecule <smiles>Nc1ccc(cc1)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> <smiles>Nc1ccc(cc1)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> is A ribose monophosphate that is 4-(beta-D-ribofuranosyl)aminobenzene carrying a single monophospate substituent at position 5'. It is a conjugate acid of 4-(beta-D-ribofuranosyl)aminobenzene 5'-phosphate(2-) . It is also related to or classified as C-glycosyl compound , ribose monophosphate , substituted aniline .


The molecule <smiles>CCCCC\C=C/C\C=C\C=C\C=C\[C@@H](SC[C@H](N)C(O)=O)[C@@H](O)CCCC(O)=O</smiles> <smiles>CCCCC\C=C/C\C=C\C=C\C=C\[C@@H](SC[C@H](N)C(O)=O)[C@@H](O)CCCC(O)=O</smiles> is A leukotriene that is the 11-trans-isomer of leukotriene E4. It has the role of metabolite . Its functional parent is icosa-7,9,11,14-tetraenoic acid . It is also related to or classified as leukotriene  .


The molecule <smiles>COC(=O)Cc1c[nH]c2ccccc12</smiles> <smiles>COC(=O)Cc1c[nH]c2ccccc12</smiles> is the methyl ester of indole-3-acetic acid. It has the role of metabolite . It has the role of antineoplastic agent . Its functional parent is indole-3-acetic acid .  It is also related to or classified as methyl ester  . It is also related to or classified as indoles .


The molecule <smiles>CC\C=C/C\C=C/C\C=C/CC(O)\C=C\C=C/C\C=C/CCC(O)=O</smiles> <smiles>CC\C=C/C\C=C/C\C=C/CC(O)\C=C\C=C/C\C=C/CCC(O)=O</smiles> is A hydroxydocosahexaenoic acid that consists of 4Z,7Z,9E,13Z,16Z,19Z-docosahexaenoic acid with the hydroxy group located at position 11. It has the role of metabolite . It is also related to or classified as hydroxydocosahexaenoic acid .


The molecule <smiles>C(\CC)=C\C/C=C\C/C=C\C/C=C\C=C\C(CCCC(=O)[O-])O</smiles> <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 5-HEPE 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 HEPE(1-) , hydroxy fatty acid anion , icosanoid anion , polyunsaturated fatty acid anion .


The molecule <smiles>CCCCC\C=C/C[C@H](O)\C=C\C=C\C=C/[C@@H](O)CCCC(O)=O</smiles> <smiles>CCCCC\C=C/C[C@H](O)\C=C\C=C\C=C/[C@@H](O)CCCC(O)=O</smiles> is A leukotriene that is the 12S-isomer of leukotriene B4. It has the role of metabolite . Its functional parent is icosa-6,8,10,14-tetraenoic acid . It is also related to or classified as long-chain fatty acid  .  It is also related to or classified as leukotriene  . It is also related to or classified as hydroxy fatty acid , polyunsaturated fatty acid , dihydroxy monocarboxylic acid .


The molecule <smiles>CN1c2ccccc2C(C)(C)\C1=C/C=C/c1cc[n+](CCCS([O-])(=O)=O)c2ccccc12</smiles> <smiles>CN1c2ccccc2C(C)(C)\C1=C/C=C/c1cc[n+](CCCS([O-])(=O)=O)c2ccccc12</smiles> is A fluorogenic cyanine dye in which N-(3-sulfopropyl)quinolinium is linked to a 1,3,3-trimethyldihydroindole via a propan-1-yl-3-ylidene chain to form a conjugated system. It has the role of fluorescent dye . It is also related to or classified as zwitterion  . It is also related to or classified as quaternary ammonium salt , cyanine dye .


The molecule <smiles>Fc1ccc2[nH]ccc2c1</smiles> <smiles>Fc1ccc2[nH]ccc2c1</smiles> is an organofluorine compound that is the 5-fluoro derivative of indole. It is also related to or classified as fluoroindole .


The molecule <smiles>C(\CC)=C\C/C=C\C/C=C\C\C=C/C=C/C(CCCC(=O)O)O</smiles> <smiles>C(\CC)=C\C/C=C\C/C=C\C\C=C/C=C/C(CCCC(=O)O)O</smiles> is A hydroxyicosapentaenoic acid that consists of 6E,8Z,11Z,14Z,17Z-icosapentaenoic acid with the hydroxy group located at position 5. It has the role of mouse metabolite . It is a conjugate acid of 5-HEPE(1-) . It is also related to or classified as HEPE .


The molecule <smiles>CCCCC[C@@H](O)\C=C\C=C/C=C/C=C/[C@@H](O)[C@@H](O)CCCC(O)=O</smiles> <smiles>CCCCC[C@@H](O)\C=C\C=C/C=C/C=C/[C@@H](O)[C@@H](O)CCCC(O)=O</smiles> is A C20 hydroxy polyunsaturated fatty acid having (5S)-, (6R)- and (15R)-hydroxy groups as well as (7E)- (9E)-, (11Z)- and (13E)-double bonds. It has the role of metabolite .  It is also related to or classified as long-chain fatty acid  . It is also related to or classified as hydroxy polyunsaturated fatty acid , lipoxin .


The molecule <smiles>OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2cncnc12</smiles> <smiles>OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2cncnc12</smiles> is A purine 2'-deoxyribonucleoside in which a 2-deoxy-beta-D-ribofuranosyl residue is attached at position 9 of 9H-purine via a glycosidic linkage. It is also related to or classified as purines 2'-deoxy-D-ribonucleoside  . It is also related to or classified as purine 2'-deoxyribonucleoside  .


The molecule <smiles>CN1CN=c2n(cnc2=C1N)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O</smiles> <smiles>CN1CN=c2n(cnc2=C1N)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O</smiles> is A methyladenosine that is the 1-methyl-2-hydro derivative of adenosine. It is also related to or classified as hydrocarbyladenosine .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OC[C@@H](O)CO</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OC[C@@H](O)CO</smiles> is A 1-acyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) in which the acyl group is specified as hexadecanoyl (palmitoyl); major species at pH 7.3. It is also related to or classified as 1-acyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-)  .


The molecule <smiles>COc1ccc(cc1O)-c1c2c3cc(OC)c(OS(O)(=O)=O)cc3oc(=O)c2n2ccc3cc(OC)c(OC)cc3c12</smiles> <smiles>COc1ccc(cc1O)-c1c2c3cc(OC)c(OS(O)(=O)=O)cc3oc(=O)c2n2ccc3cc(OC)c(OC)cc3c12</smiles> is A heterocyclyl sulfate that acts as a HIV-1 integrase inhibitor. It has the role of HIV-1 integrase inhibitor . It is a conjugate acid of lamellarin alpha 20-sulfate(1-) . It is also related to or classified as guaiacols  . It is also related to or classified as delta-lactone  . It is also related to or classified as alkaloid  . It is also related to or classified as heterocyclyl sulfate .


The molecule <smiles>CCCCCC(O)\C=C\C=C/C\C=C/CCCCC(O)=O</smiles> <smiles>CCCCCC(O)\C=C\C=C/C\C=C/CCCCC(O)=O</smiles> is A hydroxyoctadecatrienoic acid that consists of 6Z,9Z,11E-octadecatrienoic acid having the hydroxy group located at position 13. It has the role of metabolite . It is also related to or classified as HOTrE .


The molecule <smiles>OC(=O)Cn1ccc2ccccc12</smiles> <smiles>OC(=O)Cn1ccc2ccccc12</smiles> is an indolyl carboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by an indol-1-yl group. Its functional parent is acetic acid . It is also related to or classified as monocarboxylic acid , indolyl carboxylic acid .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)OC[C@@H](O)CO</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)OC[C@@H](O)CO</smiles> is A 1-acyl-sn-glycero 3-phospho-(1'-sn-glycerol) in which the acyl group is specified as octadecanoyl (stearoyl). It is a conjugate acid of 1-octadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) . It is also related to or classified as 1-acyl-sn-glycero-3-phospho-(1'-sn-glycerol)  .


The molecule <smiles>CCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OC[C@@H](O)CO</smiles> <smiles>CCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OC[C@@H](O)CO</smiles> is A 1-acyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) in which the acyl group is specified as tetradecanoyl (myristoyl); major species at pH 7.3. It is also related to or classified as 1-acyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-)  .


The molecule <smiles>COc1ccc2ncccc2c1</smiles> <smiles>COc1ccc2ncccc2c1</smiles> is an aromatic ether that is quinoline substituted at position 6 by a methoxy group. It is also related to or classified as quinolines , aromatic ether .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCCCC</smiles> is A 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) in which both acyl groups are specified as hexadecanoyl (palmitoyl); major species at pH 7.3. It is also related to or classified as phosphatidylglycerol 32:0(1-)  . It is also related to or classified as 1-acyl-2-palmitoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-)  .


The molecule <smiles>Cn1cc(CC(N)C(O)=O)c2ccccc12</smiles> <smiles>Cn1cc(CC(N)C(O)=O)c2ccccc12</smiles> is A  tryptophan derivative that is tryptophan carrying a single methyl substituent at position 1 on the indole. It has the role of antineoplastic agent . It has the role of EC 1.13.11.52 (indoleamine 2,3-dioxygenase) inhibitor . It is also related to or classified as tryptophan derivative , non-proteinogenic alpha-amino acid .


The molecule <smiles>CCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)OC[C@@H](O)CO</smiles> <smiles>CCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)OC[C@@H](O)CO</smiles> is A 1-acyl-sn-glycero-3-phospho-(1'-sn-glycerol) in which the acyl group is specified as tetradecanoyl (myristoyl). It is a conjugate acid of 1-tetradecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) . It is also related to or classified as 1-acyl-sn-glycero-3-phospho-(1'-sn-glycerol)  . It is also related to or classified as tetradecanoate ester  .


The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OC[C@@H](O)CO</smiles> <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OC[C@@H](O)CO</smiles> is A 1-acyl-sn-glycero 3-phospho-(1'-sn-glycerol)(1-) in which the acyl group is specified as 9Z-octadecenoyl; major species at pH 7.3. It is also related to or classified as 1-acyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-)  .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OC[C@@H](O)CO</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OC[C@@H](O)CO</smiles> is A 1-acyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) in which the acyl group is specified as octadecanoyl (stearoyl); major species at pH 7.3. It is also related to or classified as 1-acyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-)  .


The molecule <smiles>[H]C(C)=CC([H])=CC(=O)OCC</smiles> <smiles>[H]C(C)=CC([H])=CC(=O)OCC</smiles> is A fatty acid ester obtained by formal condensation of the carboxy group of sorbic acid and the hydroxy group of ethanol. It has the role of metabolite . Its functional parent is sorbic acid . It is also related to or classified as fatty acid ethyl ester  .


The molecule <smiles>OC(C(Br)CCCCCCCC)=O</smiles> <smiles>OC(C(Br)CCCCCCCC)=O</smiles> is A bromo fatty acid that is decanoic acid carrying a single bromo substituent at position 2. It is also related to or classified as 2-bromocarboxylic acid  .  It is also related to or classified as medium-chain fatty acid  . It is also related to or classified as straight-chain fatty acid , bromo fatty acid .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCCCC</smiles> is A 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) in which the 1- and 2-acyl groups are specified as octadecanoyl (stearoyl) and hexadecanoyl (palmitoyl) respectively; major species at pH 7.3. It is also related to or classified as 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-)  .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP([O-])(=O)OC[C@@H](O)CO</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP([O-])(=O)OC[C@@H](O)CO</smiles> is A 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) in which the 1- and 2-acyl groups are specified as tetradecanoyl (myristoyl) and hexadecanoyl (palmitoyl) respectively; major species at pH 7.3. It is also related to or classified as 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-)  .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP([O-])(=O)OC[C@@H](O)CO</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP([O-])(=O)OC[C@@H](O)CO</smiles> is A 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) in which the 1- and 2-acyl groups are specified as (9Z)-octadec-9-enoyl (oleoyl) and hexadecanoyl (palmitoyl) respectively; major species at pH 7.3. It is also related to or classified as 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-)  .


The molecule <smiles>[C@@H](OC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)(COC(=O)CCCCCCCCCCCCCCC)COP(O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O)O)O)O)(=O)[O-]</smiles> <smiles>[C@@H](OC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)(COC(=O)CCCCCCCCCCCCCCC)COP(O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O)O)O)O)(=O)[O-]</smiles> is A 1-hexadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-) obtained by deprotonation of the phosphate OH group of 1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-icosatetraenoyl)-sn-glycero-3-phospho-D-myo-inositol; major species at pH 7.3. It is also related to or classified as 1-hexadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-)  . It is also related to or classified as phosphatidylinositol 36:4(1-)  . It is also related to or classified as 1-acyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol(1-)  .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A 1-acyl-sn-glycero-3-phospho-1D-myo-inositol in which the acyl group is specified as hexadecanoyl (palmitoyl). It has the role of human metabolite . It is a conjugate acid of 1-hexadecanoyl-sn--glycero-3-phospho-D-myo-inositol(1-) . It is also related to or classified as 1-acyl-sn-glycero-3-phospho-D-myo-inositol  .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC</smiles> is A 1-hexadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-) obtained by deprotonation of the phosphate OH group of 1,2-dihexadecanoyl-sn-glycero-3-phospho-D-myo-inositol. It is also related to or classified as 1-hexadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-)  . It is also related to or classified as phosphatidylinositol 32:0(1-)  .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCCCC</smiles> is A 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) in which the 1- and 2-acyl groups are specified as octadecanoyl (stearoyl) and hexadecanoyl (palmitoyl) respectively. It is a conjugate acid of 2-hexadecanoyl-1-octadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) . It is also related to or classified as 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)  .


The molecule <smiles>[C@@H](OC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)(COC(=O)CCCCCCCCCCCCCCC)COP(O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O)O)O)O)(=O)O</smiles> <smiles>[C@@H](OC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)(COC(=O)CCCCCCCCCCCCCCC)COP(O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O)O)O)O)(=O)O</smiles> is A 1-hexadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol in which the 2-acyl group is specified as (5Z,8Z,11Z,14Z)-icosatetraenoyl (arachidonyl). It has the role of mouse metabolite . It is a conjugate acid of 1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-icosatetraenoyl)-sn-glycero-3-phospho-D-myo-inositol(1-) . It is also related to or classified as 1-hexadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol  . It is also related to or classified as phosphatidylinositol(16:0/20:4)  .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCCCC</smiles> is A 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) in which both acyl groups are specified as hexadecanoyl (palmitoyl). It has the role of mouse metabolite . It is a conjugate acid of 1,2-dipalmitoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) . It is also related to or classified as 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)  .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A 1-hexadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol in which the 2-acyl group is specified as octadecanoyl (stearoyl). It is a conjugate acid of 1-hexadecanoyl-2-octadecanoyl-sn-glycero-3-phospho-D-myo-inositol(1-) . It is also related to or classified as 1-hexadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol  .


The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)OC[C@@H](O)CO</smiles> <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)OC[C@@H](O)CO</smiles> is A 1-acyl-sn-glycero 3-phospho-(1'-sn-glycerol) in which the acyl group is specified as 9Z-octadecenoyl. It is a conjugate acid of 1-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) . It is also related to or classified as 1-acyl-sn-glycero-3-phospho-(1'-sn-glycerol)  .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A 1-hexadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-) obtained by deprotonation of the phosphate OH group of 1-hexadecanoyl-2-octadecanoyl-sn-glycero-3-phospho-D-myo-inositol. It is also related to or classified as 1-hexadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-)  . It is also related to or classified as phosphatidylinositol 34:0(1-)  .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(O)(=O)OC[C@@H](O)CO</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(O)(=O)OC[C@@H](O)CO</smiles> is A 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) in which the 1- and 2-acyl groups are specified as tetradecanoyl (myristoyl) and hexadecanoyl (palmitoyl) respectively. It is a conjugate acid of 2-hexadecanoyl-1-tetradecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) . It is also related to or classified as 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)  . It is also related to or classified as tetradecanoate ester  .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> is A 1-hexadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-) obtained by deprotonation of the phosphate OH group of 1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho-D-myo-inositol. It is also related to or classified as 1-hexadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-)  . It is also related to or classified as phosphatidylinositol 34:2(1-)  .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP(O)(=O)OC[C@@H](O)CO</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP(O)(=O)OC[C@@H](O)CO</smiles> is A 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) in which the 1- and 2-acyl groups are specified as (9Z)-octadec-9-enoyl (oleoyl) and hexadecanoyl (palmitoyl) respectively. It is a conjugate acid of 1-[(9Z)-octadec-9-enoyl]-2-hexadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) . It is also related to or classified as 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)  .


The molecule <smiles>[C@@H]1([C@@H]([C@@H]([C@@H]([C@H]([C@@H]1O)O)O)O)OP(OC[C@@H](COC(CCCCCCCCCCCCCCC)=O)OC(CCCCCCC/C=C\CCCCCCCC)=O)(=O)O)O</smiles> <smiles>[C@@H]1([C@@H]([C@@H]([C@@H]([C@H]([C@@H]1O)O)O)O)OP(OC[C@@H](COC(CCCCCCCCCCCCCCC)=O)OC(CCCCCCC/C=C\CCCCCCCC)=O)(=O)O)O</smiles> is A 1-hexadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol in which the 2-acyl group is specified as 9Z-octadecenoyl (oleoyl). It is a conjugate acid of 1-hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-D-myo-inositol(1-) . It is also related to or classified as 1-hexadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol  .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(O)(=O)OC[C@@H](O)CO</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(O)(=O)OC[C@@H](O)CO</smiles> is A 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and octadecanoyl (stearoyl) respectively. It is a conjugate acid of 1-hexadecanoyl-2-octadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) . It is also related to or classified as 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)  .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC</smiles> is A 1-hexadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol in which the 2-acyl group is also hexadecanoyl. It is a conjugate acid of 1,2-dihexadecanoyl-sn-glycero-3-phospho-D-myo-inositol(1-) . It is also related to or classified as 1-hexadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol  .


The molecule <smiles>[C@@H]1([C@@H]([C@@H]([C@@H]([C@H]([C@@H]1O)O)O)O)OP(OC[C@@H](COC(CCCCCCCCCCCCCCC)=O)OC(CCCCCCC/C=C\CCCCCCCC)=O)(=O)[O-])O</smiles> <smiles>[C@@H]1([C@@H]([C@@H]([C@@H]([C@H]([C@@H]1O)O)O)O)OP(OC[C@@H](COC(CCCCCCCCCCCCCCC)=O)OC(CCCCCCC/C=C\CCCCCCCC)=O)(=O)[O-])O</smiles> is A 1-hexadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-) obtained by deprotonation of the phosphate OH group of 1-hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-D-myo-inositol. It is also related to or classified as 1-hexadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-)  . It is also related to or classified as phosphatidylinositol 34:1(1-)  . It is also related to or classified as 1-acyl-2-oleoyl-sn-glycero-3-phospho-1D-myo-inositol(1-)  .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)CO)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)CO)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> is A 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and 9Z,12Z-octadecadienoyl (linoleoyl) respectively; major species at pH 7.3. It is also related to or classified as 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-)  .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> is A 1-hexadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol in which the 2-acyl group is specified as 9Z,12Z-octadecadienoyl (linoleoyl). It is a conjugate acid of 1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho-D-myo-inositol(1-) . It is also related to or classified as phosphatidylinositol (16:0/18:2)  . It is also related to or classified as 1-hexadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol  .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@@H](O)CO)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@@H](O)CO)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and (9Z)-octadec-9-enoyl (oleoyl) respectively. It has the role of mouse metabolite . It is a conjugate acid of 1-palmitoyl-2-oleoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) . It is also related to or classified as 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)  .


The molecule <smiles>CCCCCC(O)\C=C\C=C/CCCCCCCCCC(O)=O</smiles> <smiles>CCCCCC(O)\C=C\C=C/CCCCCCCCCC(O)=O</smiles> is A hydroxyeicosadienoic acid that consists of 11Z,13E-eicosatrienoic acid bearing a 15-hydroxy substituent. It is produced by non-enzymatic oxidation of 11,14-eicosadienoic acid. There are no reports in the literature of biological activity associated with 15-HEDE. It has the role of metabolite . It is also related to or classified as HEDE .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP([O-])(=O)OC[C@@H](O)CO</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP([O-])(=O)OC[C@@H](O)CO</smiles> is A 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and octadecanoyl (stearoyl) respectively; major species at pH 7.3. It is also related to or classified as 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-)  .


The molecule <smiles>CCCCC\C=C\C=C\C(=O)CCCCCCCC(O)=O</smiles> <smiles>CCCCC\C=C\C=C\C(=O)CCCCCCCC(O)=O</smiles> is an oxooctadecadienoic acid that consists of 10E,12E-octadecadienoic acid with the oxo substituent located at position 9. It has the role of metabolite . It is also related to or classified as enone  . It is also related to or classified as oxooctadecadienoic acid .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@@H](O)CO)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@@H](O)CO)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> is A 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and 9Z,12Z-octadecadienoyl (linoleoyl) respectively. It has the role of mouse metabolite . It is a conjugate acid of 1-hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) . It is also related to or classified as 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)  .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A 1-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-) in which the acyl group is specified as hexadecanoyl (palmitoyl); major species at pH 7.3. It is also related to or classified as 1-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-)  . It is also related to or classified as lysophosphatidylinositol 16:0(1-)  .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@@H](O)CO)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@@H](O)CO)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) in which the 1- and 2-acyl groups are specified as octadecanoyl (stearoyl) and 9Z-octadecenoyl (oleoyl) respectively. It is a conjugate acid of 1-octadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) . It is also related to or classified as 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)  .


The molecule <smiles>CCC1OC1C\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=O</smiles> <smiles>CCC1OC1C\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=O</smiles> is an EpETE obtained by formal epoxidation of the 17,18-double bond of all-cis-5,8,11,14,17-icosapentaenoic acid. It has the role of metabolite . Its functional parent is all-cis-5,8,11,14,17-icosapentaenoic acid . It is a conjugate acid of 17,18-EETeTr(1-) . It is also related to or classified as EpETE .


The molecule <smiles>C(CCC(O)=O)C(/C=C/C=C\C/C=C\CCCCCCCC)O</smiles> <smiles>C(CCC(O)=O)C(/C=C/C=C\C/C=C\CCCCCCCC)O</smiles> is A hydroxyeicosatrienoic acid that consists of 6E,8Z,11Z-eicosatrienoic acid bearing a 5-hydroxy substituent. It has the role of metabolite . Its functional parent is (5Z,8Z,11Z)-icosatrienoic acid . It is also related to or classified as HETrE .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(O)=O)OC(=O)CCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(O)=O)OC(=O)CCCCCCCCCCCCCCC</smiles> is A 1-acyl-2-hexadecanoyl-sn-glycero-3-phosphate in which the 1-acyl group is also hexadecanoyl. It is a conjugate acid of 1,2-dihexadecanoyl-sn-glycerol-3-phosphate(2-) . It is also related to or classified as 1-acyl-2-hexadecanoyl-sn-glycero-3-phosphate  .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)CO)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)CO)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and 9Z-octadecenoyl (oleoyl) respectively; major species at pH 7.3. It is also related to or classified as 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-)  .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCCCCCCCCCC</smiles> is A 1-acyl-2-hexadecanoyl-sn-glycero-3-phosphate(2-) in which the 1-acyl group is also hexadecanoyl; major species at pH 7.3. It is also related to or classified as 1-acyl-2-hexadecanoyl-sn-glycero-3-phosphate(2-)  .


The molecule <smiles>CCC1OC1C\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=O</smiles> <smiles>CCC1OC1C\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=O</smiles> is A polyunsaturated fatty acid anion that is the conjugate base of 17,18-EETeTr, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is all-cis-5,8,11,14,17-icosapentaenoate .  It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as EpETE(1-) , polyunsaturated fatty acid anion .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(O)=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(O)=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> is A 1,2-diacyl-sn-glycerol 3-phosphate in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and 5Z,8Z,11Z,14Z-eicosatetraenoyl (arachidonoyl) respectively. It is a conjugate acid of 1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphate(2-) . It is also related to or classified as 1,2-diacyl-sn-glycerol 3-phosphate  .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(O)(O)=O</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(O)(O)=O</smiles> is A 1-acyl-2-octadecanoyl-sn-glycero-3-phosphate in which the 1-acyl group is specified as hexadecanoyl (palmitoyl). It is a conjugate acid of 1-hexadecanoyl-2-octadecanoyl-sn-glycero-3-phosphate(2-) . It is also related to or classified as 1-acyl-2-octadecanoyl-sn-glycero-3-phosphate  .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(O)=O)OC(=O)CCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(O)=O)OC(=O)CCCCCCCCCCCCC</smiles> is A 1-acyl-2-tetradecanoyl-sn-glycero-3-phosphate in which the 1-acyl group is specified as hexadecanoyl (palmitoyl). It is a conjugate acid of 1-hexadecanoyl-2-tetradecanoyl-sn-glycero-3-phosphate(2-) . It is also related to or classified as 1-acyl-2-tetradecanoyl-sn-glycero-3-phosphate  . It is also related to or classified as tetradecanoate ester  .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> is A 1,2-diacyl-sn-glycerol 3-phosphate(2-) in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and 9Z,12Z-octadecadienoyl (linoleoyl) respectively; major species at pH 7.3. It is also related to or classified as 1,2-diacyl-sn-glycerol 3-phosphate(2-)  .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP([O-])([O-])=O</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP([O-])([O-])=O</smiles> is A 1-acyl-2-octadecanoyl-sn-glycero-3-phosphate(2-) in which the 1-acyl group is specified as hexadecanoyl (palmitoyl); major species at pH 7.3. It is also related to or classified as 1-acyl-2-octadecanoyl-sn-glycero-3-phosphate(2-)  .


The molecule <smiles>CCCCCCCC\C=C/C\C=C/C\C=C/CCCC([O-])=O</smiles> <smiles>CCCCCCCC\C=C/C\C=C/C\C=C/CCCC([O-])=O</smiles> is A polyunsaturated fatty acid anion that is the conjugate base of (5Z,8Z,11Z)-icosatrienoic acid, 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 polyunsaturated fatty acid anion .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCCCCCCCC</smiles> is A 1-acyl-2-tetradecanoyl-sn-glycero-3-phosphate(2-) in which the 1-acyl group is specified as hexadecanoyl (palmitoyl); major species at pH 7.3. It is also related to or classified as 1-acyl-2-tetradecanoyl-sn-glycero-3-phosphate(2-)  .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> is A 1,2-diacyl-sn-glycerol 3-phosphate(2-) in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and 5Z,8Z,11Z,14Z-eicosatetraenoyl (arachidonoyl) respectively; major species at pH 7.3. It is also related to or classified as 1,2-diacyl-sn-glycerol 3-phosphate(2-)  .


The molecule <smiles>CCCCCC(O)\C=C\C=C/C\C=C/C=C/C(O)CCCC(O)=O</smiles> <smiles>CCCCCC(O)\C=C\C=C/C\C=C/C=C/C(O)CCCC(O)=O</smiles> is A DiHETE that consists of 6E,8Z,11Z,13E-icosatetraenoic acid having the two hydroxy groups located at positions 5 and 15. It has the role of metabolite . Its functional parent is 5-HETE . It is also related to or classified as dihydroxyicosatetraenoic acid .