The molecule <smiles>COC(=O)C1=C(C)NC(C)=C(C1c1ccccc1[N+]([O-])=O)C(=O)OCC(C)C</smiles> <smiles>COC(=O)C1=C(C)NC(C)=C(C1c1ccccc1[N+]([O-])=O)C(=O)OCC(C)C</smiles> is A dihydropyridine that is 1,4-dihydropyridine which is substituted by methyl groups at positions 2 and 6, a methoxycarbonyl group at position 3, an o-nitrophenyl group at position 4, and an isobutoxycarbonyl group at position 5. The racemate, a calcium channel blocker, is used in the treatment of hypertension and angina pectoris.  It is also related to or classified as methyl ester  .  It is also related to or classified as dihydropyridine  . It is also related to or classified as diester  . It is also related to or classified as dicarboxylic acids and O-substituted derivatives , C-nitro compound .


The molecule <smiles>C\C(CC[C@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C)=C/CO</smiles> <smiles>C\C(CC[C@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C)=C/CO</smiles> is A labdane diterpenoid in which the labdane skeleton has double bonds at positions 8(17) and 13 (the latter with E-stereochemistry) and carries a hydroxy group at the terminal C-15 position. It has the role of metabolite . It is also related to or classified as primary alcohol  . It is also related to or classified as labdane diterpenoid .


The molecule <smiles>C[C@](O)(CC[C@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C)C=C</smiles> <smiles>C[C@](O)(CC[C@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C)C=C</smiles> is A labdane diterpenoid in which the labdane skeleton has double bonds at positions 8(17) and 14 and carries an S-hydroxy group at position 13. It has the role of metabolite . It has the role of antifungal agent . It is also related to or classified as tertiary alcohol  . It is also related to or classified as labdane diterpenoid .


The molecule <smiles>COc1ccc2C[C@H]3c4cc(O)c(OC)cc4CC[N@@+]3(C)Cc2c1O</smiles> <smiles>COc1ccc2C[C@H]3c4cc(O)c(OC)cc4CC[N@@+]3(C)Cc2c1O</smiles> is A charged berberine alkaloid obtained by N-methylation of (S)-scoulerine. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . It has the role of plant metabolite . Its functional parent is (S)-scoulerine .  It is also related to or classified as quaternary ammonium ion  . It is also related to or classified as berberine alkaloid .


The molecule <smiles>COc1cc2CC3[NH2+]C(Cc4cc(OC)c(OC)cc34)c2cc1OC</smiles> <smiles>COc1cc2CC3[NH2+]C(Cc4cc(OC)c(OC)cc34)c2cc1OC</smiles> is an organic cation obtained by protonation of the amino function of pavine; major species at pH 7.3. It is a conjugate acid of pavine . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>CC(=O)N[C@@H](CC([O-])=O)C(=O)N[C@@H](CCC([O-])=O)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O</smiles> <smiles>CC(=O)N[C@@H](CC([O-])=O)C(=O)N[C@@H](CCC([O-])=O)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O</smiles> is A peptide anion obtained by deprotonation of the four carboxy groups of Ac-Asp-Glu-Glu; major species at pH 7.3. It is also related to or classified as peptide anion .


The molecule <smiles>OC(CC([O-])=O)(CC([O-])=O)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O</smiles> <smiles>OC(CC([O-])=O)(CC([O-])=O)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O</smiles> is A tetracarboxylic acid anion obtained by deprotonation of the four carboxy groups of beta-citrylglutamic acid; major species at pH 7.3.  It is also related to or classified as N-acyl-L-alpha-amino acid anion  . It is also related to or classified as tetracarboxylic acid anion .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC</smiles> is A glycophytoceramide having an alpha-D-glucosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. It has the role of antigen . It is also related to or classified as glycophytoceramide .


The molecule <smiles>C[C@](O)(CC[C@@H]1C(=C)CC[C@@H]2C(C)(C)CCC[C@@]12C)C=C</smiles> <smiles>C[C@](O)(CC[C@@H]1C(=C)CC[C@@H]2C(C)(C)CCC[C@@]12C)C=C</smiles> is A labdane diterpenoid in which the labdane skeleton has double bonds at positions 8(17) and 14 and carries an S-hydroxy group at position 13. It has the role of metabolite . It is also related to or classified as tertiary alcohol  . It is also related to or classified as labdane diterpenoid .


The molecule <smiles>C[C@@](O)(CC[C@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C)C=C</smiles> <smiles>C[C@@](O)(CC[C@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C)C=C</smiles> is A labdane diterpenoid in which the labdane skeleton has double bonds at positions 8(17) and 14 and carries an R-hydroxy group at position 13. It has the role of antibacterial agent . It has the role of antineoplastic agent . It has the role of plant metabolite . It is also related to or classified as tertiary alcohol  . It is also related to or classified as labdane diterpenoid .


The molecule <smiles>C\C(CC[C@@H]1C(=C)CC[C@@H]2C(C)(C)CCC[C@@]12C)=C/CO</smiles> <smiles>C\C(CC[C@@H]1C(=C)CC[C@@H]2C(C)(C)CCC[C@@]12C)=C/CO</smiles> is A labdane diterpenoid in which the labdane skeleton has double bonds at positions 8(17) and 13 (the latter with E-stereochemistry) and carries a hydroxy group at the terminal C-15 position. It has the role of metabolite . It is also related to or classified as primary alcohol  . It is also related to or classified as labdane diterpenoid .


The molecule <smiles>CC(=O)Nc1cccc(O)c1</smiles> <smiles>CC(=O)Nc1cccc(O)c1</smiles> is A derivative of phenol which has an acetamido substituent located meta to the phenolic -OH group. It is a non-toxic regioisomer of paracetamol with analgesic properties, but has never been marketed as a drug. It has the role of non-narcotic analgesic .  It is also related to or classified as phenols  . It is also related to or classified as acetamides .


The molecule <smiles>[O-]C(=O)C(=C)Oc1cccc(c1)C([O-])=O</smiles> <smiles>[O-]C(=O)C(=C)Oc1cccc(c1)C([O-])=O</smiles> is A dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of 3-[(1-carboxyvinyl)oxy]benzoic acid; major species at pH 7.3. It is also related to or classified as dicarboxylic acid dianion  .


The molecule <smiles>C\C(CC[C@@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C)=C/CO</smiles> <smiles>C\C(CC[C@@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C)=C/CO</smiles> is A labdane diterpenoid in which the labdane skeleton has double bonds at positions 8(17) and 13 (the latter with E-stereochemistry) and carries a hydroxy group at the terminal C-15 position. It has the role of metabolite . It is also related to or classified as primary alcohol  . It is also related to or classified as labdane diterpenoid .


The molecule <smiles>OC[C@](COC(CCCCCCC)=O)(OC(=O)CCCCCCC)[H]</smiles> <smiles>OC[C@](COC(CCCCCCC)=O)(OC(=O)CCCCCCC)[H]</smiles> is A 2,3-diacyl-sn-glycerol in which both the 2- and 3-acyl groups are specified as octanoyl. It is also related to or classified as 2,3-diacyl-sn-glycerol  . It is also related to or classified as dioctanoylglycerol  .


The molecule <smiles>O=c1cc(oc2c3ccccc3ccc12)-c1ccccc1</smiles> <smiles>O=c1cc(oc2c3ccccc3ccc12)-c1ccccc1</smiles> is an extended flavonoid resulting from the formal fusion of a benzene ring with the h side of flavone. A synthetic compound, it is an inhibitor of aromatase (EC 1.14.14.14). It has the role of EC 1.14.14.14 (aromatase) inhibitor . It has the role of aryl hydrocarbon receptor agonist . It has the role of aryl hydrocarbon receptor antagonist . It is also related to or classified as naphtho-gamma-pyrone , extended flavonoid , organic heterotricyclic compound .


The molecule <smiles>CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC</smiles> <smiles>CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC</smiles> is 1,2-diacyl-sn-glycerol in which both the 1- and 2-acyl groups are specified as octanoyl. Formula C19H36O5. It is also related to or classified as 1,2-diacyl-sn-glycerol  . It is also related to or classified as dioctanoylglycerol  .


The molecule <smiles>CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP([O-])(=O)OC[C@@H](O)CO</smiles> <smiles>CCCCCCCCCCCC(=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-) obtained by deprotonation of the phosphate group of 1-oleoyl-2-lauroyl-sn-glycero-3-phospho-(1'-sn-glycerol); 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>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC</smiles> <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC</smiles> is A D-galactosyl-N-acylsphingosine where the ceramide N-acyl group is nervonoyl [(15Z)-tetracos-15-enoyl] and the D-galactosyl component has beta anomeric configuration. It is also related to or classified as N-acyl-beta-D-galactosylsphingosine  .


The molecule <smiles>C[C@](O)(CC[C@@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C)C=C</smiles> <smiles>C[C@](O)(CC[C@@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C)C=C</smiles> is A labdane diterpenoid in which the labdane skeleton has double bonds at positions 8(17) and 14 and carries an S-hydroxy group at position 13. It has the role of metabolite . It is also related to or classified as tertiary alcohol  . It is also related to or classified as labdane diterpenoid .


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1[Se]SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1[Se]SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O</smiles> is A glutathione conjugate obtained by formation of a thioselenide link between the thiol group of glutathione and the selenol group of 1-seleno-N-acetyl-D-galactosamine. It has the role of human xenobiotic metabolite . Its functional parent is N-acetyl-beta-D-galactosamine . It is also related to or classified as glutathione conjugate , organoselenium compound , monosaccharide derivative , thioselenide .


The molecule <smiles>C[Se][C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O</smiles> <smiles>C[Se][C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O</smiles> is A monosaccharide derivative that is  N-acetyl-beta-D-galactosamine in which the anomeric hydroxy group is replaced by a methylseleno group. It has the role of human xenobiotic metabolite . Its functional parent is methyl N-acetyl-beta-D-galactosaminide . It is also related to or classified as organoselenium compound , monosaccharide derivative .


The molecule <smiles>NC(=O)CNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O</smiles> <smiles>NC(=O)CNc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O</smiles> is A glycine derivative that is glycinamide in which one of the amino hydrogens is replaced by a 9-beta-D-ribofuranosylpurin-6-yl group. Its functional parent is adenosine . It is also related to or classified as amino acid amide , glycine derivative , nucleoside analogue .


The molecule <smiles>C[C@]12CC[C@H]3[C@@H](CCc4cc(OC(=O)c5ccccc5)ccc34)[C@@H]1CC[C@@H]2O</smiles> <smiles>C[C@]12CC[C@H]3[C@@H](CCc4cc(OC(=O)c5ccccc5)ccc34)[C@@H]1CC[C@@H]2O</smiles> is A benzoate ester resulting from the formal condensation of benzoic acid with the phenolic hydroxy group of 17beta-estradiol. It has the role of estrogen receptor agonist . It has the role of xenoestrogen . Its functional parent is 17beta-estradiol . It is also related to or classified as 17beta-hydroxy steroid  . It is also related to or classified as benzoate ester .


The molecule <smiles>CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H]([C@H]2O)N(C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(C)=C\[C@@H]1C</smiles> <smiles>CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H]([C@H]2O)N(C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(C)=C\[C@@H]1C</smiles> is A macrolide antibiotic that is 20-oxotylactone having a 5-O-beta-D-mycaminosyl residue attached at position 6. Its functional parent is tylactone . It is also related to or classified as aldehyde  .  It is also related to or classified as enone  . It is also related to or classified as macrolide antibiotic , monosaccharide derivative .


The molecule <smiles>NC(=O)c1ccc[n+](c1)[C@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O</smiles> <smiles>NC(=O)c1ccc[n+](c1)[C@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O</smiles> is an organophosphate oxoanion obtained by deprotonation of the two diphosphate OH groups of alpha-NAD(1+); major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCC</smiles> is A 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) obtained by deprotonation of the phosphate group of 1-palmitoyl-2-lauroyl-sn-glycero-3-phospho-(1'-sn-glycerol); 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>CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H]([C@H]2O)N(C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(C)=C\[C@@H]1CO</smiles> <smiles>CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H]([C@H]2O)N(C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(C)=C\[C@@H]1CO</smiles> is A macrolide antibiotic that is tylonolide having a beta-D-mycaminosyl residue attached at position 5. Its functional parent is tylactone . It is also related to or classified as aldehyde  .  It is also related to or classified as enone  . It is also related to or classified as macrolide antibiotic , monosaccharide derivative .


The molecule <smiles>[10B]</smiles> <smiles>[10B]</smiles> is A stable isotope of boron with relative atomic mass 10.0129370, 19.9 atom percent natural abundance and nuclear spin 3+. It is also related to or classified as boron atom  .


The molecule <smiles>OCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC([O-])=O</smiles> <smiles>OCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC([O-])=O</smiles> is A polyunsaturated fatty acid anion that is the conjugate base of (4Z,7Z,10Z,13Z,16Z,19Z)-22-hydroxydocosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroxy polyunsaturated fatty acid anion  . It is also related to or classified as omega-hydroxy-long-chain fatty acid anion  .


The molecule <smiles>N[C@@H](Cn1ccc(=O)o1)C(O)=O</smiles> <smiles>N[C@@H](Cn1ccc(=O)o1)C(O)=O</smiles> is A non-proteinogenic L-alpha-amino acid that is L-alanine in which one of the methyl hydrogens is replaced by a 5-oxoisoxazolin-2-yl group. It has the role of plant metabolite . It is also related to or classified as isoxazoles  . It is also related to or classified as non-proteinogenic L-alpha-amino acid , L-alanine derivative .


The molecule <smiles>OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)C(O)=O</smiles> <smiles>OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)C(O)=O</smiles> is A disaccharide consisting beta-D-glucosyl and D-gluconic acid residues joined by a (1->4)-linkage. It has the role of metabolite . Its functional parent is cellobiose . It is a conjugate acid of cellobionate .  It is also related to or classified as disaccharide  . It is also related to or classified as carbohydrate acid .


The molecule <smiles>O=c1cc(oc2ccc3ccccc3c12)-c1ccccc1</smiles> <smiles>O=c1cc(oc2ccc3ccccc3c12)-c1ccccc1</smiles> is an extended flavonoid resulting from the formal fusion of a benzene ring with the f side of flavone. It has the role of aryl hydrocarbon receptor agonist . It is also related to or classified as naphtho-gamma-pyrone , extended flavonoid , organic heterotricyclic compound .


The molecule <smiles>N[C@@H](CC[Se]C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)=O</smiles> <smiles>N[C@@H](CC[Se]C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)=O</smiles> is A selenoamino acid that is L-selenomethionine in which the methyl group attached to the selenium is replaced by a 5'-adenosyl group. It has the role of metabolite . Its functional parent is adenosine . Its functional parent is L-selenomethionine . It is also related to or classified as adenosines , selenoamino acid .


The molecule <smiles>C[Se](O)=O</smiles> <smiles>C[Se](O)=O</smiles> is an organoselenium compound that is seleninic acid in which the hydrogen attached to selenium is replaced by a methyl group. It has the role of antineoplastic agent . It has the role of EC 3.5.1.98 (histone deacetylase) inhibitor . It has the role of human xenobiotic metabolite . Its functional parent is seleninic acid . It is also related to or classified as organoselenium compound , one-carbon compound .


The molecule <smiles>OC[C@H]1O[C@@H](O[C@H]([C@@H](O)C=O)[C@H](O)[C@H](O)C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](O[C@H]([C@@H](O)C=O)[C@H](O)[C@H](O)C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A disaccharide consisting beta-D-glucosyl and D-glucuronic acid residues joined by a (1->3)-linkage. Its functional parent is cellobiose . It is a conjugate acid of 3-O-beta-D-glucosyl-D-glucuronate . It is also related to or classified as glycosylglucopyranuronic acid , carbohydrate acid .


The molecule <smiles>C[C@H]([C@H](N)C(O)=O)c1ccccc1</smiles> <smiles>C[C@H]([C@H](N)C(O)=O)c1ccccc1</smiles> is A  non-proteinogenic L-alpha-amino acid that is L-phenylalanine in which one of the benzyl hydrogens is replaced by a methyl group (the 3S-stereoisomer). Its functional parent is L-phenylalanine . It is also related to or classified as non-proteinogenic L-alpha-amino acid .


The molecule <smiles>CN(Cc1cc(Br)cc(Br)c1N)C1CCCCC1</smiles> <smiles>CN(Cc1cc(Br)cc(Br)c1N)C1CCCCC1</smiles> is A substituted aniline that is 2,4-dibromoaniline which is substituted at position 6 by a [cyclohexyl(methyl)amino]methyl group. It is used (as the monohydrochloride salt) as a mucolytic for the treatment of respiratory disorders associated with productive cough (i.e. a cough characterised by the production of sputum). It has the role of mucolytic . It is also related to or classified as organobromine compound  . It is also related to or classified as substituted aniline , tertiary amino compound .


The molecule <smiles>N[C@@H](Cc1c[nH]oc1=O)C(O)=O</smiles> <smiles>N[C@@H](Cc1c[nH]oc1=O)C(O)=O</smiles> is A member of the class of isoxazoles that is L-alanine in which one of the methyl hydrogens is replaced by a 5-oxoisoxazolin-4-yl group. It has the role of plant metabolite . It is also related to or classified as isoxazoles  . It is also related to or classified as non-proteinogenic L-alpha-amino acid , L-alanine derivative .


The molecule <smiles>NC(=O)c1ccc[n+](c1)[C@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](OP([O-])([O-])=O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O</smiles> <smiles>NC(=O)c1ccc[n+](c1)[C@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](OP([O-])([O-])=O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O</smiles> is an organophosphate oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of alpha-NADP(+); major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\CCCCCCCCCCC([O-])=O</smiles> <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\CCCCCCCCCCC([O-])=O</smiles> is an acyl-CoA oxoanion that is the pentaanion of trans-2-tetradecenedioyl-CoA, arising from deprotonation of phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is also related to or classified as acyl-CoA oxoanion .


The molecule <smiles>[Br-].CCCCCCCCCCCCCCCC[n+]1ccccc1</smiles> <smiles>[Br-].CCCCCCCCCCCCCCCC[n+]1ccccc1</smiles> is A pyridinium salt that has N-hexadecylpyridinium as the cation and bromide as the anion. It has the role of surfactant . It has the role of antiseptic drug . It has the role of EC 2.7.11.18 (myosin-light-chain kinase) inhibitor . It is also related to or classified as bromide salt , pyridinium salt .


The molecule <smiles>N[C@@H]1c2ccc(O)c(Oc3cc(O)cc(c3)[C@@H]3NC(=O)[C@H](Cc4ccc(Oc5cc6cc(Oc7ccc(cc7Cl)[C@@H](O)[C@@H]7NC(=O)[C@H](NC(=O)[C@@H]6NC3=O)c3cc(Cl)c(O)c(c3)-c3c(O)cc(O)cc3[C@@H](NC7=O)C(O)=O)c5O)c(Cl)c4)NC1=O)c2</smiles> <smiles>N[C@@H]1c2ccc(O)c(Oc3cc(O)cc(c3)[C@@H]3NC(=O)[C@H](Cc4ccc(Oc5cc6cc(Oc7ccc(cc7Cl)[C@@H](O)[C@@H]7NC(=O)[C@H](NC(=O)[C@@H]6NC3=O)c3cc(Cl)c(O)c(c3)-c3c(O)cc(O)cc3[C@@H](NC7=O)C(O)=O)c5O)c(Cl)c4)NC1=O)c2</smiles> is A cyclic peptide antibiotic that is A47934 lacking the O-sulfo group; it is produced by a strain of Streptomyces toyocaensis. It has the role of fungal metabolite . It is a conjugate acid of A41030A(1-) .    It is also related to or classified as organochlorine compound  . It is also related to or classified as heterodetic cyclic peptide , peptide antibiotic , polyphenol , cyclic ether .


The molecule <smiles>OCCCCCCCCCCCCCC([O-])=O</smiles> <smiles>OCCCCCCCCCCCCCC([O-])=O</smiles> is A omega-hydroxy-long-chain fatty acid anion that is the conjugate base of 14-hydroxymyristic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is tetradecanoate . It is also related to or classified as omega-hydroxy-long-chain fatty acid anion  .


The molecule <smiles>COc1cc2CC3NC(Cc4cc(OC)c(OC)cc34)c2cc1OC</smiles> <smiles>COc1cc2CC3NC(Cc4cc(OC)c(OC)cc34)c2cc1OC</smiles> is A racemate comprising equimolar amounts of (R,R)- and (S,S)-pavine. It has the role of plant metabolite . It is also related to or classified as racemate .


The molecule <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCCCCCCCCC([O-])=O</smiles> <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCCCCCCCCC([O-])=O</smiles> is an acyl-CoA oxoanion that is the pentaanion of 3-oxotetradecanedioyl-CoA, arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is also related to or classified as acyl-CoA oxoanion .


The molecule <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](O)CCCCCCCCCCC([O-])=O</smiles> <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](O)CCCCCCCCCCC([O-])=O</smiles> is an acyl-CoA oxoanion that is the pentaanion of (S)-3-hydroxytetradecanedioyl-CoA, arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is also related to or classified as acyl-CoA oxoanion .


The molecule <smiles>COc1cc2CC3NC(Cc4cc(OC)c(OC)cc34)c2cc1OC</smiles> <smiles>COc1cc2CC3NC(Cc4cc(OC)c(OC)cc34)c2cc1OC</smiles> is an isoquinoline alkaloid that is 5,6,11,12-tetrahydro-5,11-epiminodibenzo[a,e][8]annulene substituted at positions 2, 3, 8 and 9 by methoxy groups. It is also related to or classified as isoquinoline alkaloid , aromatic ether , organic heterotetracyclic compound , secondary amino compound .


The molecule <smiles>Cc1cc([C@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1cc(I)cc(I)c1O</smiles> <smiles>Cc1cc([C@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1cc(I)cc(I)c1O</smiles> is an N-{5-chloro-4-[(4-chlorophenyl)(cyano)methyl]-2-methylphenyl}-2-hydroxy-3,5-diiodobenzamide that has R configuration. It is also related to or classified as N-{5-chloro-4-[(4-chlorophenyl)(cyano)methyl]-2-methylphenyl}-2-hydroxy-3,5-diiodobenzamide  .


The molecule <smiles>CC(C)C(Br)C(=O)NC(N)=O</smiles> <smiles>CC(C)C(Br)C(=O)NC(N)=O</smiles> is an N-acylurea that is urea in which one of the hydrogens is replaced by a 2-bromo-3-methybutanoyl group. It is also related to or classified as organobromine compound  . It is also related to or classified as N-acylurea .


The molecule <smiles>C[Se+](C)C</smiles> <smiles>C[Se+](C)C</smiles> is an organic cation consisting of three methyl groups covalently bound to a central selenium atom. It has the role of human xenobiotic metabolite . Its functional parent is dimethylselenide . It is also related to or classified as organic cation .


The molecule <smiles>Cc1cc([C@@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1cc(I)cc(I)c1O</smiles> <smiles>Cc1cc([C@@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1cc(I)cc(I)c1O</smiles> is an N-{5-chloro-4-[(4-chlorophenyl)(cyano)methyl]-2-methylphenyl}-2-hydroxy-3,5-diiodobenzamide that has S configuration. It is also related to or classified as N-{5-chloro-4-[(4-chlorophenyl)(cyano)methyl]-2-methylphenyl}-2-hydroxy-3,5-diiodobenzamide  .


The molecule <smiles>Cc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1cc(I)cc(I)c1O</smiles> <smiles>Cc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1cc(I)cc(I)c1O</smiles> is an aromatic amide resulting from the formal condensation of the carboxy group of 3,5-diiodosalicylic acid with the amino group of aniline substituted at positions 2, 4, and 5 by methyl, (4-chlorophenyl)(cyano)methyl, and methyl groups respectively. It is also related to or classified as nitrile  . It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as phenols  . It is also related to or classified as organoiodine compound  . It is also related to or classified as aromatic amide , monochlorobenzenes .


The molecule <smiles>CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)c2c(O)c3C(=O)c4c(OC)cccc4C(=O)c3c(O)c2[C@H]1C(=O)OC</smiles> <smiles>CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)c2c(O)c3C(=O)c4c(OC)cccc4C(=O)c3c(O)c2[C@H]1C(=O)OC</smiles> is an organic cation that is the conjugate acid of 4-O-methylrhodomycin D, obtained by protonation of the amino group; major species at pH 7.3. It is a conjugate acid of 4-O-methylrhodomycin D . It is also related to or classified as organic cation , ammonium ion derivative .


The molecule <smiles>COc1cc2CC3N(C)C(Cc4cc(OC)c(OC)cc34)c2cc1OC</smiles> <smiles>COc1cc2CC3N(C)C(Cc4cc(OC)c(OC)cc34)c2cc1OC</smiles> is an isoquinoline alkaloid that is 13-methyl-5,6,11,12-tetrahydro-5,11-epiminodibenzo[a,e][8]annulene substituted at positions 2, 3, 8 and 9 by methoxy groups. It is also related to or classified as isoquinoline alkaloid , aromatic ether , organic heterotetracyclic compound , tertiary amino compound .


The molecule <smiles>CCc1ccc(cc1)C(=O)[C@H](C)CN1CCCCC1</smiles> <smiles>CCc1ccc(cc1)C(=O)[C@H](C)CN1CCCCC1</smiles> is A 1-(4-ethylphenyl)-2-methyl-3-(piperidin-1-yl)propan-1-one that has R configuration. It is also related to or classified as 1-(4-ethylphenyl)-2-methyl-3-(piperidin-1-yl)propan-1-one  .


The molecule <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)CCCCCCCCCCCCC([O-])=O</smiles> <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)CCCCCCCCCCCCC([O-])=O</smiles> is an acyl-CoA oxoanion that is the pentaanion of (3R)-hydroxyhexadecanedioyl-CoA, arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is also related to or classified as acyl-CoA oxoanion .


The molecule <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\CCCCCCCCCCCCC([O-])=O</smiles> <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\CCCCCCCCCCCCC([O-])=O</smiles> is an acyl-CoA oxoanion that is the pentaanion of (2E)-hexadecenedioyl-CoA, arising from deprotonation of phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is also related to or classified as acyl-CoA oxoanion .


The molecule <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCCCCCCCCCCC([O-])=O</smiles> <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCCCCCCCCCCC([O-])=O</smiles> is an acyl-CoA oxoanion that is the pentaanion of 3-oxohexadecanedioyl-CoA, arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is also related to or classified as acyl-CoA oxoanion .


The molecule <smiles>OC(=O)CC[C@H](NC(=O)C(O)(CC(O)=O)CC(O)=O)C(O)=O</smiles> <smiles>OC(=O)CC[C@H](NC(=O)C(O)(CC(O)=O)CC(O)=O)C(O)=O</smiles> is an N-acyl-L-glutamic acid in which the acyl group is specified as beta-citryl. It has the role of iron chelator . It has the role of human metabolite . Its functional parent is citric acid . It is also related to or classified as N-acyl-L-glutamic acid , tetracarboxylic acid .


The molecule <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCCC([O-])=O</smiles> <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCCC([O-])=O</smiles> is an acyl-CoA oxoanion that is the pentaanion of tetradecanedioyl-CoA, arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is also related to or classified as acyl-CoA oxoanion .


The molecule <smiles>CC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O</smiles> <smiles>CC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O</smiles> is A dipeptide composed of one  N-acetyl-L-aspartic acid and two L-glutamic acid units joined in sequence. It is a conjugate acid of Ac-Asp-Glu-Glu(4-) . It is also related to or classified as tripeptide  .


The molecule <smiles>CCc1ccc(cc1)C(=O)C(C)CN1CCCCC1</smiles> <smiles>CCc1ccc(cc1)C(=O)C(C)CN1CCCCC1</smiles> is an aromatic ketone that is N-propylpiperidine in which a hydrogen at positon 2 of the propyl group is replaced by a p-ethylbenzoyl group. It is also related to or classified as piperidines , aromatic ketone .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=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>CCCCCCCCCCCCCCCCCC(=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-acyl-2-arachidonoyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-stearoyl-2-arachidonoyl-sn-glycero-3-phosphate; major species at pH 7.3. It is also related to or classified as 1-acyl-2-arachidonoyl-sn-glycero-3-phosphate(2-)  .


The molecule <smiles>C[N+](C)(C)C[C@@H](CC([O-])=O)OC(=O)CCCCCCCCCCCCCCC([O-])=O</smiles> <smiles>C[N+](C)(C)C[C@@H](CC([O-])=O)OC(=O)CCCCCCCCCCCCCCC([O-])=O</smiles> is A dicarboxylic acid monoanion that is the conjugate base of O-hexadecanedioyl-L-carnitine; major spoecies at pH 7.3. It is also related to or classified as fatty acyl-L-carnitine  . It is also related to or classified as dicarboxylic acid monoanion .


The molecule <smiles>CCc1ccc(cc1)C(=O)[C@@H](C)CN1CCCCC1</smiles> <smiles>CCc1ccc(cc1)C(=O)[C@@H](C)CN1CCCCC1</smiles> is A 1-(4-ethylphenyl)-2-methyl-3-(piperidin-1-yl)propan-1-one that has S configuration. It is also related to or classified as 1-(4-ethylphenyl)-2-methyl-3-(piperidin-1-yl)propan-1-one  .


The molecule <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCCCCC([O-])=O</smiles> <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCCCCC([O-])=O</smiles> is an acyl-CoA oxoanion that is the pentaanion of hexadecanedioyl-CoA, arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is also related to or classified as acyl-CoA oxoanion .


The molecule <smiles>CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)c2c(O)c3C(=O)c4c(OC)cccc4C(=O)c3c(O)c2[C@H]1C([O-])=O</smiles> <smiles>CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)c2c(O)c3C(=O)c4c(OC)cccc4C(=O)c3c(O)c2[C@H]1C([O-])=O</smiles> is A zwitterion obtained by transfer of a proton from the carboxy to the primary amino group of 10-carboxy-13-deoxydaunorubicin; major species at pH 7.3. It is also related to or classified as zwitterion  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=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>CCCCCCCCCCCCCCCCCCCC(=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-acyl-2-arachidonoyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-icosanoyl-2-arachidonoyl-sn-glycero-3-phosphate; major species at pH 7.3. It is also related to or classified as 1-acyl-2-arachidonoyl-sn-glycero-3-phosphate(2-)  .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> is A 1,2-diacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as stearoyl and linoleoyl respectively. It has the role of mouse metabolite . Its functional parent is linoleic acid . Its functional parent is octadecanoic acid . It is also related to or classified as 1,2-diacyl-sn-glycerol  . It is also related to or classified as diacylglycerol 36:2  .


The molecule <smiles>C[Se]O</smiles> <smiles>C[Se]O</smiles> is an organoselenium compound comprising a methyl and hydroxy group covalently bound to a selenium atom. It has the role of antioxidant . It has the role of metabolite . It is also related to or classified as organoselenium compound , one-carbon compound .


The molecule <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](O)CCCCCCCCCCCCC([O-])=O</smiles> <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](O)CCCCCCCCCCCCC([O-])=O</smiles> is an acyl-CoA oxoanion that is the pentaanion of (3S)-hydroxyhexadecanedioyl-CoA, arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is also related to or classified as acyl-CoA oxoanion .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> is A 1-acyl-2-linoleoyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-stearoyl-2-linoleoyl-sn-glycero-3-phosphate; major species at pH 7.3. It is also related to or classified as 1-acyl-2-linoleoyl-sn-glycero-3-phosphate(2-)  .


The molecule <smiles>COC[C@H]1O[C@@H](OC)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)C[C@@H]2O)[C@H]1O</smiles> <smiles>COC[C@H]1O[C@@H](OC)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)C[C@@H]2O)[C@H]1O</smiles> is an amino disaccharide consisting of N-acetyl-6-O-methyl-beta-D-galactosamine having a beta-D-tyvelosyl residue attached at the 3-position and with the anomeric hydroxy group replaced by methoxy. It has the role of epitope . It is also related to or classified as amino disaccharide , methyl glycoside .


The molecule <smiles>CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O)C[C@@H]2O)[C@H]1NC(C)=O</smiles> <smiles>CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O)C[C@@H]2O)[C@H]1NC(C)=O</smiles> is an amino disaccharide consisting of N-acetyl-beta-D-galactosamine having a beta-D-tyvelosyl residue attached at the 3-position and with the anomeric hydroxy group replaced by methoxy. It has the role of epitope . It is also related to or classified as amino disaccharide , methyl glycoside .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> is A 1,2-diacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as palmitoyl and arachidonoyl respectively. Its functional parent is hexadecanoic acid . Its functional parent is arachidonic acid . It is also related to or classified as 1,2-diacyl-sn-glycerol  .


The molecule <smiles>CO[C@H]1C[C@H](O)[C@@H](C)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](OC)[C@@H]1NC(C)=O</smiles> <smiles>CO[C@H]1C[C@H](O)[C@@H](C)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](OC)[C@@H]1NC(C)=O</smiles> is an amino disaccharide consisting of N-acetyl-beta-D-galactosamine having a 2-O-methyl-beta-D-tyvelosyl residue attached at the 3-position and with the anomeric hydroxy group replaced by methoxy. It has the role of epitope . It is also related to or classified as amino disaccharide , methyl glycoside .


The molecule <smiles>COC[C@H]1O[C@@H](OC)[C@H](N)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)C[C@@H]2O)[C@H]1O</smiles> <smiles>COC[C@H]1O[C@@H](OC)[C@H](N)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)C[C@@H]2O)[C@H]1O</smiles> is an amino disaccharide consisting of 6-O-methyl-beta-D-galactosamine having a beta-D-tyvelosyl residue attached at the 3-position and with the anomeric hydroxy group replaced by methoxy. It has the role of epitope . It is also related to or classified as amino disaccharide , methyl glycoside .


The molecule <smiles>CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP(O)(=O)OC[C@@H](O)CO</smiles> <smiles>CCCCCCCCCCCC(=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 phosphatidyl acyl groups at positions 1 and 2 are specified as oleoyl and lauroyl respectively. Its functional parent is oleic acid . It is a conjugate acid of 1-oleoyl-2-lauroyl-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 dodecanoate ester  .


The molecule <smiles>[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H]([C@H](O)C[C@@]21[H])C(C)=O</smiles> <smiles>[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H]([C@H](O)C[C@@]21[H])C(C)=O</smiles> is A hydroxypregnenolone that is pregnenolone substituted by a alpha-hydroxy group at position 16. It has the role of human metabolite . It is also related to or classified as 16alpha-hydroxy steroid  .  It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid  . It is also related to or classified as hydroxypregnenolone .


The molecule <smiles>OCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(O)=O</smiles> <smiles>OCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(O)=O</smiles> is A HDoHE obtained by hydroxylation at position 2 of all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. Its functional parent is all-cis-docosa-4,7,10,13,16,19-hexaenoic acid . It is a conjugate acid of (4Z,7Z,10Z,13Z,16Z,19Z)-22-hydroxydocosahexaenoate . It is also related to or classified as homoallylic alcohol  . It is also related to or classified as hydroxydocosahexaenoic acid .


The molecule <smiles>COC(=O)Nc1nc2cc(ccc2[nH]1)C(=O)c1ccc(F)cc1</smiles> <smiles>COC(=O)Nc1nc2cc(ccc2[nH]1)C(=O)c1ccc(F)cc1</smiles> is A member of the class of mebendazole in which the benzoyl group is replaced by a p-fluorobenzoyl group. A broad-spectrum anthelmintic, it is used, particularly in veterinary medicine, for the treatment of nematodal infections. It has the role of antinematodal drug . It has the role of teratogenic agent .   It is also related to or classified as organofluorine compound  . It is also related to or classified as benzimidazoles , carbamate ester , aromatic ketone .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC</smiles> is A 1,2-diacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as stearoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It has the role of calcium channel agonist . It has the role of protein kinase C agonist . Its functional parent is all-cis-docosa-4,7,10,13,16,19-hexaenoic acid . Its functional parent is octadecanoic acid . It is also related to or classified as 1,2-diacyl-sn-glycerol  .


The molecule <smiles>CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O)C[C@@H]2O)[C@H]1N</smiles> <smiles>CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O)C[C@@H]2O)[C@H]1N</smiles> is an amino disaccharide consisting of beta-D-galactosamine having a beta-D-tyvelosyl residue attached at the 3-position and with the anomeric hydroxy group replaced by methoxy. It has the role of epitope . It is also related to or classified as amino disaccharide , methyl glycoside .


The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=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>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=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-acyl-2-arachidonoyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1,2-diarachidonoyl-sn-glycero-3-phosphate; major species at pH 7.3. It is also related to or classified as 1-acyl-2-arachidonoyl-sn-glycero-3-phosphate(2-)  .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC</smiles> is A 1,2-diacyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-stearoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-sn-glycero-3-phosphate; 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>O[C@H]1[C@H](O)C(O)(COP([O-])([O-])=O)O[C@@H]1CS([O-])(=O)=O</smiles> <smiles>O[C@H]1[C@H](O)C(O)(COP([O-])([O-])=O)O[C@@H]1CS([O-])(=O)=O</smiles> is an organophosphate oxoanion that is the trianion of 6-deoxy-6-sulfo-D-fructofuranose 1-phosphate; major species at pH 7.3. It is also related to or classified as organosulfonate oxoanion  . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> is A 1,2-diacyl-sn-glycerol in which both the acyl groups are specified as arachidonoyl. Its functional parent is arachidonic acid . It is also related to or classified as diarachidonoylglycerol  . It is also related to or classified as 1,2-diacyl-sn-glycerol  . It is also related to or classified as 1,2-diarachidonoylglycerol  . It is also related to or classified as diacylglycerol 40:8  .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> is A 1-phosphatidyl-1D-myo-inositol 4,5-bisphosphate(5-) obtained by deprotonation of the phosphate OH groups of 1-stearoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol 4,5-bisphosphate; major species at pH 7.3. It is also related to or classified as 1-phosphatidyl-1D-myo-inositol 4,5-bisphosphate(5-)  .


The molecule <smiles>OC(=O)C(=C)Oc1cccc(c1)C(O)=O</smiles> <smiles>OC(=O)C(=C)Oc1cccc(c1)C(O)=O</smiles> is A dicarboxylic acid that is benzoic acid in which the hydrogen at position 3 is replaced by a (1-carboxyvinyl)oxy group. Its functional parent is acrylic acid . It is a conjugate acid of 3-[(1-carboxylatovinyl)oxy]benzoate(2-) .    It is also related to or classified as enol ether  . It is also related to or classified as benzoic acids , aromatic ether , dicarboxylic acid .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCC</smiles> is A 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) in which the phosphatidyl acyl groups at positions 1 and 2 are specified as palmitoyl and lauroyl respectively. Its functional parent is octadecanoic acid . It is a conjugate acid of 1-palmitoyl-2-lauroyl-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 dodecanoate ester  .


The molecule <smiles>OC(CS([O-])(=O)=O)C=O</smiles> <smiles>OC(CS([O-])(=O)=O)C=O</smiles> is an organosulfonate oxoanion that is the conjugate base of 3-sulfolactaldehyde, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is also related to or classified as alkanesulfonate oxoanion  .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@H]1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@H]1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> is A 1-phosphatidyl-1D-myo-inositol 4-phosphate(3-) obtained by deprotonation of the phosphate OH groups of 1-stearoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol 4-phosphate; major species at pH 7.3. It is also related to or classified as 1-phosphatidyl-1D-myo-inositol 4-phosphate(3-)  .


The molecule <smiles>CO[C@H]1[C@H](C)O[C@@H](C[C@]1(C)[N+]([O-])=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O</smiles> <smiles>CO[C@H]1[C@H](C)O[C@@H](C[C@]1(C)[N+]([O-])=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O</smiles> is A nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of dTDP-beta-L-evernitrose; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>CO[C@H]1[C@H](C)O[C@@H](C[C@]1(C)[NH3+])OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O</smiles> <smiles>CO[C@H]1[C@H](C)O[C@@H](C[C@]1(C)[NH3+])OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O</smiles> is A nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups and protonation of the amino group of dTDP-beta-L-evernosamine; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>OCC1(O)O[C@H](CS([O-])(=O)=O)[C@@H](O)[C@@H]1O</smiles> <smiles>OCC1(O)O[C@H](CS([O-])(=O)=O)[C@@H](O)[C@@H]1O</smiles> is an organosulfonate oxoanion that is the conjugate base of 6-deoxy-6-sulfo-D-fructofuranose, obtained by deprotonation of the sulfonate OH group; major species at pH 7.3. It is also related to or classified as organosulfonate oxoanion  .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A 1-phosphatidyl-1D-myo-inositol 4,5-bisphosphate(5-) obtained by deprotonation of the phosphate OH groups of 1-stearoyl-2-oleoyl-sn-glycero-3-phospho-1D-myo-inositol 4,5-bisphosphate; major species at pH 7.3. It is also related to or classified as 1-phosphatidyl-1D-myo-inositol 4,5-bisphosphate(5-)  .


The molecule <smiles>CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@@]21C</smiles> <smiles>CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@@]21C</smiles> is A ginsenoside found in Panax species that is dammarane which is substituted by hydroxy groups at the 3beta, 12beta and 20 pro-S positions, in which the hydroxy group at position 3 has been converted to the corresponding beta-D-glucopyranoside, and in which a double bond has been introduced at the 24-25 position. It has the role of antineoplastic agent . It has the role of bone density conservation agent . It has the role of hepatoprotective agent . It has the role of apoptosis inducer . It has the role of plant metabolite . It has the role of cardioprotective agent . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as tetracyclic triterpenoid , 12beta-hydroxy steroid , 20-hydroxy steroid , ginsenoside .


The molecule <smiles>CO[C@H]1[C@H](C)O[C@@H](C[C@]1(C)N=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O</smiles> <smiles>CO[C@H]1[C@H](C)O[C@@H](C[C@]1(C)N=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O</smiles> is A nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of dTDP-2,3,6-trideoxy-3-C-methyl-4-O-methyl-3-nitroso-beta-L-arabino-hexopyranose; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@@]21C</smiles> <smiles>CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@@]21C</smiles> is A ginsenoside found in Panax species that is dammarane which is substituted by hydroxy groups at the 3beta, 12beta and 20 pro-S positions, in which the hydroxy groups at positions 3 and 20 have been converted to the corresponding beta-D-glucopyranosides, and in which a double bond has been introduced at the 24-25 position. It has the role of antineoplastic agent . It has the role of apoptosis inducer . It has the role of plant metabolite . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as tetracyclic triterpenoid , 12beta-hydroxy steroid , ginsenoside .


The molecule <smiles>COC[C@H]1O[C@@H](OC)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)C[C@@H]2OC)[C@H]1O</smiles> <smiles>COC[C@H]1O[C@@H](OC)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)C[C@@H]2OC)[C@H]1O</smiles> is an amino disaccharide consisting of 6-O-methyl-beta-D-galactosamine having a 2-O-methyl-beta-D-tyvelosyl residue attached at the 3-position and with the anomeric hydroxy group replaced by methoxy. It has the role of epitope . It is also related to or classified as amino disaccharide , methyl glycoside .


The molecule <smiles>CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@@]21C</smiles> <smiles>CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@@]21C</smiles> is A ginsenoside found in Panax ginseng that is dammarane which is substituted by hydroxy groups at the 3beta, 12beta and 20 pro-S positions, in which the hydroxy groups at positions 3 and 20 have been converted to the corresponding beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranoside and alpha-L-arabinopyranosyl-(1->6)-beta-D-glucopyranoside respectively, and in which a double bond has been introduced at the 24-25 position. It has the role of antiviral agent . It has the role of hypoglycemic agent . It has the role of plant metabolite . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as tetracyclic triterpenoid , 12beta-hydroxy steroid , disaccharide derivative , ginsenoside .


The molecule <smiles>CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]21C</smiles> <smiles>CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]21C</smiles> is A ginsenoside found in Panax species that is dammarane which is substituted by hydroxy groups at the 3beta, 12beta and 20 pro-S positions, in which the hydroxy group at position 20 has been converted to the corresponding beta-D-glucopyranoside, and in which a double bond has been introduced at the 24-25 position. It has the role of antineoplastic agent . It has the role of anti-allergic agent . It has the role of hepatoprotective agent . It has the role of anti-inflammatory agent . It has the role of plant metabolite . It is also related to or classified as 3beta-hydroxy-4,4-dimethylsteroid  . It is also related to or classified as beta-D-glucoside  .    It is also related to or classified as 3beta-hydroxy steroid  . It is also related to or classified as tetracyclic triterpenoid , 12beta-hydroxy steroid , ginsenoside .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A 1-phosphatidyl-1D-myo-inositol 4-phosphate(3-) obtained by deprotonation of the phosphate OH groups of 1-stearoyl-2-oleoyl-sn-glycero-3-phospho-1D-myo-inositol 4-phosphate; major species at pH 7.3. It is also related to or classified as 1-phosphatidyl-1D-myo-inositol 4-phosphate(3-)  .


The molecule <smiles>CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@@]21C</smiles> <smiles>CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@@]21C</smiles> is A ginsenoside found in Panax species that is dammarane which is substituted by hydroxy groups at the 3beta, 12beta and 20 pro-S positions, in which the hydroxy groups at positions 3 and 20 have been converted to the corresponding beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranoside and beta-D-xylopyranosyl-(1->6)-beta-D-glucopyranoside respectively, and in which a double bond has been introduced at the 24-25 position. It has the role of antioxidant . It has the role of antidepressant . It has the role of NMDA receptor antagonist . It has the role of neuroprotective agent . It has the role of plant metabolite . It has the role of cardioprotective agent . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as tetracyclic triterpenoid , 12beta-hydroxy steroid , disaccharide derivative , ginsenoside .


The molecule <smiles>CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]21C</smiles> <smiles>CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]21C</smiles> is A ginsenoside found in Panax species that is dammarane which is substituted by hydroxy groups at the 3beta, 12beta and 20 pro-S positions, in which the hydroxy group at position 20 has been converted to the corresponding alpha-L-arabinopyranosyl-(1->6)-beta-D-glucopyranoside, and in which a double bond has been introduced at the 24-25 position. It has the role of plant metabolite . It is also related to or classified as 3beta-hydroxy-4,4-dimethylsteroid  . It is also related to or classified as beta-D-glucoside  .     It is also related to or classified as 3beta-hydroxy steroid  . It is also related to or classified as tetracyclic triterpenoid , 12beta-hydroxy steroid , disaccharide derivative , ginsenoside .


The molecule <smiles>CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> is A 1-acyl-2-linoleoyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1,2-dilinoleoyl-sn-glycero-3-phosphate; major species at pH 7.3. It is also related to or classified as 1-acyl-2-linoleoyl-sn-glycero-3-phosphate(2-)  .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=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>CCCCCCCCCCCCCCCCCC(=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-octadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-) in which the 2-acyl group is specified as linoleoyl. It is also related to or classified as 1-octadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-)  . It is also related to or classified as phosphatidylinositol 36:3(1-)  .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> is A 1-phosphatidyl-1D-myo-inositol 5-phosphate(3-) obtained by deprotonation of the phosphate OH groups of 1-stearoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol 5-phosphate; major species at pH 7.3. It is also related to or classified as 1-phosphatidyl-1D-myo-inositol 5-phosphate(3-)  .


The molecule <smiles>CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O)C[C@@]21C</smiles> <smiles>CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O)C[C@@]21C</smiles> is A ginsenoside found in Panax species that is dammarane which is substituted by hydroxy groups at the 3beta, 6alpha, 12beta and 20 pro-S positions, in which the hydroxy group at position 20 has been converted to the corresponding beta-D-glucopyranoside, and in which a double bond has been introduced at the 24-25 position. It has the role of apoptosis inhibitor . It has the role of plant metabolite . It is also related to or classified as 3beta-hydroxy-4,4-dimethylsteroid  . It is also related to or classified as beta-D-glucoside  .     It is also related to or classified as 3beta-hydroxy steroid  . It is also related to or classified as tetracyclic triterpenoid , 12beta-hydroxy steroid , 6alpha-hydroxy steroid , ginsenoside .


The molecule <smiles>CO[C@H]1[C@H](C)O[C@@H](C[C@]1(C)NO)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O</smiles> <smiles>CO[C@H]1[C@H](C)O[C@@H](C[C@]1(C)NO)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O</smiles> is A nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of dTDP-N-hydroxy-beta-L-evernosamine(2-); major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A 1-phosphatidyl-1D-myo-inositol 5-phosphate(3-) obtained by deprotonation of the phosphate OH groups of 1-stearoyl-2-oleoyl-sn-glycero-3-phospho-1D-myo-inositol 5-phosphate; major species at pH 7.3. It is also related to or classified as 1-phosphatidyl-1D-myo-inositol 5-phosphate(3-)  .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=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/CCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=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/CCCCCCCC</smiles> is A 1-octadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-) in which the 2-acyl group is specified as oleoyl. It is also related to or classified as 1-octadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-)  .


The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@H]2C[C@]3(C)[C@H](C[C@@H](O)[C@@H]4[C@H](CC[C@@]34C)[C@@](C)(O)CCC=C(C)C)[C@@]3(C)CC[C@H](O)C(C)(C)[C@H]23)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@H]2C[C@]3(C)[C@H](C[C@@H](O)[C@@H]4[C@H](CC[C@@]34C)[C@@](C)(O)CCC=C(C)C)[C@@]3(C)CC[C@H](O)C(C)(C)[C@H]23)[C@H](O)[C@H](O)[C@H]1O</smiles> is A ginsenoside found in Panax species that is dammarane which is substituted by hydroxy groups at the 3beta, 6alpha, 12beta and 20 pro-S positions, in which the hydroxy group at position 6 has been converted to the corresponding alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranoside, and in which a double bond has been introduced at the 24-25 position. It has the role of anticoagulant . It has the role of plant metabolite . It has the role of cardioprotective agent . It is also related to or classified as 3beta-hydroxy-4,4-dimethylsteroid  . It is also related to or classified as beta-D-glucoside  .      It is also related to or classified as 3beta-hydroxy steroid  . It is also related to or classified as tetracyclic triterpenoid , 12beta-hydroxy steroid , 20-hydroxy steroid , disaccharide derivative , ginsenoside .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](\C=C\[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](\C=C\[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC</smiles> is A C-glycosylphytoceramide consisting of 1-O-(alpha-D-galactopyranosyl)-N-nonacosanoylphytosphingosine with the anomeric oxygen replaced by a methylylidene group. It has the role of ceramide allergen . It is also related to or classified as C-glycosylphytoceramide .


The molecule <smiles>CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> is A 1-phosphatidyl-1D-myo-inositol 5-phosphate(3-) obtained by deprotonation of the phosphate OH groups of 1,2-dilinoleoyl-sn-glycero-3-phospho-1D-myo-inositol 5-phosphate; major species at pH 7.3. It is also related to or classified as 1-phosphatidyl-1D-myo-inositol 5-phosphate(3-)  .


The molecule <smiles>CCCCC\C=C/C\C=C/CCCCCCCC(=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>CCCCC\C=C/C\C=C/CCCCCCCC(=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 phosphatidylinositol 36:4(1-) obtained by deprotonation of the phosphate OH group of 1,2-dilinoleoyl-sn-glycero-3-phospho-1D-myo-inositol; major species at pH 7.3. It is also related to or classified as phosphatidylinositol 36:4(1-)  .


The molecule <smiles>CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@@]21C</smiles> <smiles>CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@@]21C</smiles> is A ginsenoside found in Panax ginseng that is dammarane which is substituted by hydroxy groups at the 3beta, 12beta and 20 pro-S positions, in which the hydroxy groups at positions 3 and 20 have been converted to the corresponding beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranoside and alpha-L-arabinofuranosyl-(1->6)-beta-D-glucopyranoside respectively, and in which a double bond has been introduced at the 24-25 position. It has the role of hypoglycemic agent . It has the role of plant metabolite . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as tetracyclic triterpenoid , 12beta-hydroxy steroid , disaccharide derivative , ginsenoside .


The molecule <smiles>OCCCCCCCCCCCCCC(O)=O</smiles> <smiles>OCCCCCCCCCCCCCC(O)=O</smiles> is an omega-hydroxy-long-chain fatty acid that is myristic (tetradecanoic) acid substituted at position 14 by a hydroxy group. Its functional parent is tetradecanoic acid . It is a conjugate acid of 14-hydroxymyristate . It is also related to or classified as omega-hydroxy-long-chain fatty acid  .


The molecule <smiles>CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@@]21C</smiles> <smiles>CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@@]21C</smiles> is A ginsenoside found in Panax species that is dammarane which is substituted by hydroxy groups at the 3beta, 12beta and 20 pro-S positions, in which the hydroxy groups at positions 3 and 20 have been converted to the corresponding beta-D-glucopyranoside and beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranoside respectively, and in which a double bond has been introduced at the 24-25 position. It has the role of plant metabolite . It is also related to or classified as beta-D-glucoside  . It is also related to or classified as tetracyclic triterpenoid , 12beta-hydroxy steroid , disaccharide derivative , ginsenoside .


The molecule <smiles>CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](NC(=O)CCCCCCCc1ccccc1)\C=C\[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O</smiles> <smiles>CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](NC(=O)CCCCCCCc1ccccc1)\C=C\[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O</smiles> is A C-glycosylphytoceramide consisting of 1-O-(alpha-D-galactopyranosyl)-N-(8-phenyloctanoyl)phytosphingosine with the anomeric oxygen replaced by a methylylidene group. It has the role of ceramide allergen . It is also related to or classified as C-glycosylphytoceramide .


The molecule <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](O)CCCCCCCCCCC(O)=O</smiles> <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](O)CCCCCCCCCCC(O)=O</smiles> is an (S)-3-hydroxyacyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of (S)-3-hydroxytetradecanedioic acid. Its functional parent is tetradecanedioic acid . It is a conjugate acid of (3S)-hydroxytetradecanedioyl-CoA(5-) . It is also related to or classified as (S)-3-hydroxyacyl-CoA  .


The molecule <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\CCCCCCCCCCC(O)=O</smiles> <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\CCCCCCCCCCC(O)=O</smiles> is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of (2E)-tetradecenedioic acid. It is a conjugate acid of (2E)-tetradecenedioyl-CoA(5-) . It is also related to or classified as acyl-CoA  .


The molecule <smiles>NC(=O)c1ccc[n+](c1)[C@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O</smiles> <smiles>NC(=O)c1ccc[n+](c1)[C@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O</smiles> is A nicotinamide dinucleotide that is NAD(+) in which the anomeric centre of the ribosylnicotinamide moiety has alpha- rather than beta-configuration. It is a conjugate acid of alpha-NAD(1-) . It is also related to or classified as nicotinamide dinucleotide .


The molecule <smiles>NC(=O)c1ccc[n+](c1)[C@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](OP(O)(O)=O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O</smiles> <smiles>NC(=O)c1ccc[n+](c1)[C@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](OP(O)(O)=O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O</smiles> is A nicotinamide dinucleotide that is NADP(+) in which the anomeric centre of the ribosyldihydronicotinamide moiety has alpha- rather than beta-configuration. It is a conjugate acid of alpha-NADP(3-) . It is also related to or classified as nicotinamide dinucleotide .


The molecule <smiles>Oc1cc(I)cc(c1)[N+]([O-])=O</smiles> <smiles>Oc1cc(I)cc(c1)[N+]([O-])=O</smiles> is phenol substituted with iodo and nitro groups at the 3 and 5 positions respectively. It is also related to or classified as organoiodine compound  . It is also related to or classified as 3-nitrophenols .


The molecule <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCCCCCCCCC(O)=O</smiles> <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCCCCCCCCC(O)=O</smiles> is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of 3-oxotetradecanedioic acid. It is a conjugate acid of 3-oxotetradecanedioyl-CoA(5-) . It is also related to or classified as acyl-CoA  .


The molecule <smiles>NC(=O)C1=CN(C=CC1)[C@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O</smiles> <smiles>NC(=O)C1=CN(C=CC1)[C@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O</smiles> is an organophosphate oxoanion obtained by deprotonation of the two diphosphate OH groups of alpha-NADH; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\CCCCCCCCCCCCC(O)=O</smiles> <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\CCCCCCCCCCCCC(O)=O</smiles> is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of (2E)-hexadecenedioic acid. Its functional parent is hexadecanedioic acid . It is a conjugate acid of (2E)-hexadecenedioyl-CoA(5-) . It is also related to or classified as acyl-CoA  .


The molecule <smiles>CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]21C</smiles> <smiles>CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]21C</smiles> is A ginsenoside found in Panax species that is dammarane which is substituted by hydroxy groups at the 3beta,  12beta and 20 pro-S positions, in which the hydroxy group at position 20 has been converted to the corresponding beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranoside, and in which a double bond has been introduced at the 24-25 position. It has the role of plant metabolite . It is also related to or classified as 3beta-hydroxy-4,4-dimethylsteroid  . It is also related to or classified as beta-D-glucoside  .     It is also related to or classified as 3beta-hydroxy steroid  . It is also related to or classified as tetracyclic triterpenoid , 12beta-hydroxy steroid , disaccharide derivative , ginsenoside .


The molecule <smiles>CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)c2c(O)c3C(=O)c4c(OC)cccc4C(=O)c3c(O)c2[C@H]1C(=O)OC</smiles> <smiles>CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)c2c(O)c3C(=O)c4c(OC)cccc4C(=O)c3c(O)c2[C@H]1C(=O)OC</smiles> is an anthracycline that is aklavinone having a 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl residue and a methyl group attached as positions 4 and 7 respectively. It has the role of metabolite . Its functional parent is aklavinone . It is also related to or classified as methyl ester  .     It is also related to or classified as acenoquinone  . It is also related to or classified as deoxy hexoside , aromatic ether , aminoglycoside , anthracycline antibiotic , monosaccharide derivative .


The molecule <smiles>CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H]1NC(C)=O</smiles> <smiles>CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H]1NC(C)=O</smiles> is A methyl glycoside that is alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-beta-D-GlcpNAc (Le(x)) in which the hydroxy group at the reducing-end anomeric centre is methylated. Its functional parent is alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-beta-D-GlcpNAc . It is also related to or classified as methyl glycoside , trisaccharide derivative .


The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP([O-])([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A 1-alkyl-2-acyl-sn-glycero-3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-palmityl-2-oleoyl-sn-glycero-3-phosphate; major species at pH 7.3. It is also related to or classified as 1-alkyl-2-acyl-sn-glycero-3-phosphate(2-)  .


The molecule <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)CCCCCCCCCCCCC(O)=O</smiles> <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)CCCCCCCCCCCCC(O)=O</smiles> is an (R)-3-hydroxyacyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of (3R)-hydroxyhexadecanedioic acid. Its functional parent is hexadecanedioic acid . It is a conjugate acid of (3R)-hydroxyhexadecanedioyl-CoA(5-) . It is also related to or classified as (R)-3-hydroxyacyl-CoA  .


The molecule <smiles>CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)C[C@H](O)[C@H]2O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H]1NC(C)=O</smiles> <smiles>CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)C[C@H](O)[C@H]2O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H]1NC(C)=O</smiles> is A methyl glycoside that is alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-beta-D-GlcpNAc (Le(x)) in which the galactose residue is 4-dehydroxylated and the hydroxy group at the reducing-end anomeric centre is methylated. Its functional parent is alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-beta-D-GlcpNAc . It is also related to or classified as methyl glycoside , trisaccharide derivative .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)OC(=O)CCCCCCCCCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)OC(=O)CCCCCCCCCCCCCCC</smiles> is A CDP-diacylglycerol(2-) obtained by deprotonation of the diphosphate OH groups of CDP-dipalmitoyl-sn-glycerol; major species at pH 7.3. It is also related to or classified as CDP-diacylglycerol(2-)  .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> is A 1-phosphatidyl-1D-myo-inositol 5-phosphate(3-) obtained by deprotonation of the phosphate OH groups of 1-stearoyl-2-linoleoyl-sn-glycero-3-phospho-1D-myo-inositol 5-phosphate; major species at pH 7.3. It is also related to or classified as 1-phosphatidyl-1D-myo-inositol 5-phosphate(3-)  .


The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](CO)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCOC[C@H](CO)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A 1-alkyl-2-acyl-sn-glycerol in which the alkyl and acyl groups are specified as palmityl (hexadecyl) and oleoyl respectively. Its functional parent is oleic acid . It is also related to or classified as 1-alkyl-2-acyl-sn-glycerol  .


The molecule <smiles>CC(C)CCCCCCCCCC([O-])=O</smiles> <smiles>CC(C)CCCCCCCCCC([O-])=O</smiles> is A methyl-branched fatty acid anion that is the conjugate base of isotridecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as methyl-branched fatty acid anion .


The molecule <smiles>CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)c2c(O)c3C(=O)c4c(OC)cccc4C(=O)c3c(O)c2[C@H]1C(O)=O</smiles> <smiles>CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)c2c(O)c3C(=O)c4c(OC)cccc4C(=O)c3c(O)c2[C@H]1C(O)=O</smiles> is an anthracycline antibiotic that is 13-deoxydaunorubicin substituted at position 10 by a carboxy group. Its functional parent is daunorubicin . It is also related to or classified as p-quinones , deoxy hexoside , hydroxy monocarboxylic acid , aminoglycoside , anthracycline antibiotic , monosaccharide derivative .


The molecule <smiles>NC(=O)C1=CN(C=CC1)[C@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](OP([O-])([O-])=O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O</smiles> <smiles>NC(=O)C1=CN(C=CC1)[C@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](OP([O-])([O-])=O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate and diphosphate OH groups of alpha-NADPH; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC([O-])=O</smiles> <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC([O-])=O</smiles> is A tetracosahexaenoate that is the conjugate base of (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as tetracosahexaenoate  .


The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCOC[C@H](CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> is A 1-alkyl-2-acyl-sn-glycerol in which the alkyl and acyl groups are specified as palmityl (hexadecyl) and arachidonoyl respectively. Its functional parent is arachidonic acid . It is also related to or classified as 1-alkyl-2-acyl-sn-glycerol  .


The molecule <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCC([O-])=O</smiles> <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCC([O-])=O</smiles> is A hexacosapentaenoate that is the conjugate base of (11Z,14Z,17Z,20Z,23Z)-hexacosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hexacosapentaenoate  .


The molecule <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](O)CCCCCCCCCCCCC(O)=O</smiles> <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](O)CCCCCCCCCCCCC(O)=O</smiles> is an (S)-3-hydroxyacyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of (3S)-hydroxyhexadecanedioic acid. Its functional parent is hexadecanedioic acid . It is a conjugate acid of (3S)-hydroxyhexadecanedioyl-CoA(5-) . It is also related to or classified as (S)-3-hydroxyacyl-CoA  .


The molecule <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCCCCCCCCCCC(O)=O</smiles> <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCCCCCCCCCCC(O)=O</smiles> is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of 3-oxohexadecanedioic acid. Its functional parent is hexadecanedioic acid . It is a conjugate acid of 3-oxohexadecanedioyl-CoA(5-) . It is also related to or classified as acyl-CoA  .


The molecule <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC([O-])=O</smiles> <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC([O-])=O</smiles> is A hexacosahexaenoate that is the conjugate base of (8Z,11Z,14Z,17Z,20Z,23Z)-hexacosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hexacosahexaenoate  .


The molecule <smiles>CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](F)[C@H](O)[C@H]2O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H]1NC(C)=O</smiles> <smiles>CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](F)[C@H](O)[C@H]2O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H]1NC(C)=O</smiles> is A methyl glycoside that is alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-beta-D-GlcpNAc (Le(x)) in which the galactose 4-OH is replaced by fluorine and the hydroxy group at the reducing-end anomeric centre is methylated. Its functional parent is alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-beta-D-GlcpNAc . It is also related to or classified as methyl glycoside , trisaccharide derivative .


The molecule <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCCC(O)=O</smiles> <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCCC(O)=O</smiles> is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with one of the two carboxy groups of tetradecanedioic acid. Its functional parent is tetradecanedioic acid . It is a conjugate acid of tetradecanedioyl-CoA(5-) . It is also related to or classified as acyl-CoA  .


The molecule <smiles>CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](Cl)[C@H](O)[C@H]2O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H]1NC(C)=O</smiles> <smiles>CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](Cl)[C@H](O)[C@H]2O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H]1NC(C)=O</smiles> is A methyl glycoside that is alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-beta-D-GlcpNAc (Le(x)) in which the galactose 4-OH is replaced by chlorine and the hydroxy group at the reducing-end anomeric centre is methylated. Its functional parent is alpha-L-Fucp-(1->3)-[beta-D-Galp-(1->4)]-beta-D-GlcpNAc . It is also related to or classified as methyl glycoside , trisaccharide derivative .


The molecule <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCC([O-])=O</smiles> <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCC([O-])=O</smiles> is A polyunsaturated fatty acid anion that is the conjugate base of (15Z,18Z,21Z,24Z,27Z)-triacontapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as triacontapentaenoate  .


The molecule <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCCCCC(O)=O</smiles> <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCCCCC(O)=O</smiles> is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with one of the two carboxy groups of hexadecanedioic acid. Its functional parent is hexadecanedioic acid . It is a conjugate acid of hexadecanedioyl-CoA(5-) . It is also related to or classified as acyl-CoA  .


The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP([O-])([O-])=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> <smiles>CCCCCCCCCCCCCCCCOC[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-alkyl-2-acyl-sn-glycero-3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-palmityl-2-arachidonoyl-sn-glycero-3-phosphate; major species at pH 7.3. It is also related to or classified as 1-alkyl-2-acyl-sn-glycero-3-phosphate(2-)  .


The molecule <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCC([O-])=O</smiles> <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCC([O-])=O</smiles> is A polyunsaturated fatty acid anion that is the conjugate base of (10Z,13Z,16Z,19Z,22Z,25Z)-octacosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as octacosahexaenoate  .


The molecule <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCC([O-])=O</smiles> <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCC([O-])=O</smiles> is A polyunsaturated fatty acid anion that is the conjugate base of (12Z,15Z,18Z,21Z,24Z,27Z)-triacontahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as triacontahexaenoate  .


The molecule <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCC([O-])=O</smiles> <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCC([O-])=O</smiles> is A polyunsaturated fatty acid anion that is the conjugate base of (19Z,22Z,25Z,28Z,31Z)-tetratriacontapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as tetratriacontapentaenoate  .


The molecule <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCC([O-])=O</smiles> <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCC([O-])=O</smiles> is A polyunsaturated fatty acid anion that is the conjugate base of (18Z,21Z,24Z,27Z,30Z,33Z)-hexatriacontahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hexatriacontahexaenoate  .


The molecule <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCCCC([O-])=O</smiles> <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCCCC([O-])=O</smiles> is A hexatriacontapentaenoate that is the conjugate base of (21Z,24Z,27Z,30Z,33Z)-hexatriacontapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hexatriacontapentaenoate  .


The molecule <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCC([O-])=O</smiles> <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCC([O-])=O</smiles> is A tetracosapentaenoate that is the conjugate base of (9Z,12Z,15Z,18Z,21Z)-tetracosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as tetracosapentaenoate  .


The molecule <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCC([O-])=O</smiles> <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCC([O-])=O</smiles> is A polyunsaturated fatty acid anion that is the conjugate base of (13Z,16Z,19Z,22Z,25Z)-octacosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as octacosapentaenoate  .


The molecule <smiles>CCC\C=C/C\C=C/CCCCCCCC([O-])=O</smiles> <smiles>CCC\C=C/C\C=C/CCCCCCCC([O-])=O</smiles> is A polyunsaturated fatty acid anion that is the conjugate base of (9Z,12Z)-hexadecadienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hexadecadienoate  . 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>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCC([O-])=O</smiles> <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCC([O-])=O</smiles> is A polyunsaturated fatty acid anion that is the conjugate base of (17Z,20Z,23Z,26Z,29Z)-dotriacontapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as dotriacontapentaenoate  .


The molecule <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCC([O-])=O</smiles> <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCC([O-])=O</smiles> is A dotriacontahexaenoate that is the conjugate base of (14Z,17Z,20Z,23Z,26Z,29Z)-dotriacontahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as dotriacontahexaenoate  .


The molecule <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCCCCCC([O-])=O</smiles> <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCCCCCC([O-])=O</smiles> is an octatriacontapentaenoate that is the conjugate base of (23Z,26Z,29Z,32Z,35Z)-octatriacontapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as octatriacontapentaenoate  .


The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCC([O-])=O</smiles> <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCC([O-])=O</smiles> is A polyunsaturated fatty acid anion that is the conjugate base of (9Z,12Z,15Z,18Z)-tetracosatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as tetracosatetraenoate  . It is also related to or classified as very long-chain fatty acid anion  . It is also related to or classified as polyunsaturated fatty acid anion .


The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC([O-])=O</smiles> <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC([O-])=O</smiles> is A tetracosapentaenoate that is the conjugate base of (6Z,9Z,12Z,15Z,18Z)-tetracosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as tetracosapentaenoate  .


The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCC([O-])=O</smiles> <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCC([O-])=O</smiles> is A hexacosatetraenoate that is the conjugate base of (11Z,14Z,17Z,20Z)-hexacosatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hexacosatetraenoate  .


The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCC([O-])=O</smiles> <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCC([O-])=O</smiles> is A polyunsaturated fatty acid anion that is the conjugate base of (17Z,20Z,23Z,26Z)-dotriacontatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as dotriacontatetraenoate  .


The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCC([O-])=O</smiles> <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCC([O-])=O</smiles> is A polyunsaturated fatty acid anion that is the conjugate base of (13Z,16Z,19Z,22Z)-octacosatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as octacosatetraenoate  .


The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC([O-])=O</smiles> <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC([O-])=O</smiles> is A polyunsaturated fatty acid anion that is the conjugate base of (8Z,11Z,14Z,17Z,20Z)-hexacosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as very long-chain fatty acid anion  . It is also related to or classified as polyunsaturated fatty acid anion .


The molecule <smiles>CCCCCCCC\C=C/CCCCCCCCCCCCCCCC([O-])=O</smiles> <smiles>CCCCCCCC\C=C/CCCCCCCCCCCCCCCC([O-])=O</smiles> is an unsaturated fatty acid anion that is the conjugate base of (17Z)-hexacosenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hexacosenoate  .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=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>CCCCCCCCCCCCCCCCCC(=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-acyl-2-arachidonoyl-sn-glycero-3-phosphate in which the 1-acyl group is specified as stearoyl (octadecanoyl). Its functional parent is octadecanoic acid . It is a conjugate acid of 1-stearoyl-2-arachidonoyl-sn-glycero-3-phosphate(2-) . It is also related to or classified as phosphatidic acid 38:4  . It is also related to or classified as 1-acyl-2-arachidonoyl-sn-glycero-3-phosphate  .


The molecule <smiles>C[N+](C)(C)C[C@@H](CC([O-])=O)OC(=O)CCCCCCCCCCCCCCC(O)=O</smiles> <smiles>C[N+](C)(C)C[C@@H](CC([O-])=O)OC(=O)CCCCCCCCCCCCCCC(O)=O</smiles> is an O-acyl-L-carnitine in which the acyl group is specified as hexadecanedioyl. It is a conjugate acid of O-hexadecanedioyl-L-carnitine(1-) . It is also related to or classified as O-(15-carboxypentadecanoyl)carnitine  . It is also related to or classified as O-acyl-L-carnitine  .


The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (8Z,11Z,14Z,17Z,20Z)-hexacosapentaenoyl-CoA; major species at pH 7.3. It is also related to or classified as polyunsaturated fatty acyl-CoA(4-)  . It is also related to or classified as (11Z)-Delta(11)-fatty acyl-CoA(4-)  .


The molecule <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCC([O-])=O</smiles> <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCC([O-])=O</smiles> is A polyunsaturated fatty acid anion that is the conjugate base of (16Z,19Z,22Z,25Z,28Z,31Z)-tetratriacontahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as tetratriacontahexaenoate  .


The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCC([O-])=O</smiles> <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCC([O-])=O</smiles> is A polyunsaturated fatty acid anion that is the conjugate base of (10Z,13Z,16Z,19Z,22Z)-octacosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as octacosapentaenoate  .


The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCC([O-])=O</smiles> <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCC([O-])=O</smiles> is A polyunsaturated fatty acid anion that is the conjugate base of (19Z,22Z,25Z,28Z)-tetratriacontatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as tetratriacontatetraenoate  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=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>CCCCCCCCCCCCCCCCCCCC(=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-acyl-2-arachidonoyl-sn-glycero-3-phosphate in which the 1-acyl group is specified as icosanoyl (arachidoyl). Its functional parent is icosanoic acid . It is a conjugate acid of 1-icosanoyl-2-arachidonoyl-sn-glycero-3-phosphate(2-) . It is also related to or classified as 1-acyl-2-arachidonoyl-sn-glycero-3-phosphate  .


The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCCCCCC([O-])=O</smiles> <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCCCCCC([O-])=O</smiles> is an octatriacontatetraenoate that is the conjugate base of (23Z,26Z,29Z,32Z)-octatriacontatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as octatriacontatetraenoate  .


The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCC([O-])=O</smiles> <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCC([O-])=O</smiles> is A triacontatetraenoate that is the conjugate base of (15Z,18Z,21Z,24Z)-triacontatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as triacontatetraenoate  .


The molecule <smiles>CC(=O)O[Pb](OC(C)=O)(OC(C)=O)OC(C)=O</smiles> <smiles>CC(=O)O[Pb](OC(C)=O)(OC(C)=O)OC(C)=O</smiles> is an acetate salt with formula Pb(OAc)4. It is used as a selective oxidising agent in organic synthesis. It has the role of oxidising agent . It is also related to or classified as lead coordination entity , acetate salt .


The molecule <smiles>[Ca++].CC(C)c1nc(nc(-c2ccc(F)cc2)c1\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)N(C)S(C)(=O)=O.CC(C)c1nc(nc(-c2ccc(F)cc2)c1\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)N(C)S(C)(=O)=O</smiles> <smiles>[Ca++].CC(C)c1nc(nc(-c2ccc(F)cc2)c1\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)N(C)S(C)(=O)=O.CC(C)c1nc(nc(-c2ccc(F)cc2)c1\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)N(C)S(C)(=O)=O</smiles> is an organic calcium salt that is the hemicalcium salt of rosuvastatin. It has the role of CETP inhibitor . It has the role of anti-inflammatory agent . It has the role of cardioprotective agent .  It is also related to or classified as N-acyl-15-methylhexadecasphinganine-1-phosphoethanolamine  . It is also related to or classified as organic calcium salt .


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


The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=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>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=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-acyl-2-arachidonoyl-sn-glycero-3-phosphate in which the 1-acyl group is also arachidonoyl. It is a conjugate acid of 1,2-diarachidonoyl-sn-glycero-3-phosphate(2-) . It is also related to or classified as 1-acyl-2-arachidonoyl-sn-glycero-3-phosphate  .