1.0 2011-09-21 01:49:57 UTC 2015-07-21 06:59:37 UTC FDB029089 (4R,8R,12R)-Trimethyl-2E-tridecenoyl-CoA (4R,8R,12R)-trimethyl-2E-tridecenoyl-CoA is an acy-CoA with (4R,8R,12R)-trimethyl-2E-tridecenoate moiety. Acyl-CoA (or formyl-CoA) is a coenzyme involved in the metabolism of fatty acids. It is a temporary compound formed when coenzyme A (CoA) attaches to the end of a long-chain fatty acid inside living cells. The compound undergoes beta oxidation, forming one or more molecules of acetyl-CoA. This, in turn, enters the citric acid cycle, eventually forming several molecules of ATP. [HMDB] (2E,4R,8R)-4,8,12-trimethyl-tridecenoyl-CoA (2E,4R,8R)-4,8,12-trimethyl-tridecenoyl-Coenzyme A (4R,8R,12)-trimethyl-(2E)-tridecenoyl-CoA (4R,8R,12)-trimethyl-(2E)-tridecenoyl-Coenzyme A (4R,8R)-4,8,12-trimethyl-trans-2-tridecenoyl-CoA (4R,8R)-4,8,12-trimethyl-trans-2-tridecenoyl-Coenzyme A C37H60N7O17P3S 999.895 999.297923755 3-hydroxy-2,2-dimethyl-3-({2-[(2-{[(2E,4S,8S)-4,8,12-trimethyltridec-2-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)propyl ({[(2R,3R,4S,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl phosphonato}oxy)phosphonate 3-hydroxy-2,2-dimethyl-3-({2-[(2-{[(2E,4S,8S)-4,8,12-trimethyltridec-2-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)propyl {[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl phosphonato}oxyphosphonate CC(C)CCC[C@H](C)CCC[C@H](C)\C=C\C(=O)SCCNC(=O)CCNC(=O)C(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)N1C=NC2=C1N=CN=C2N InChI=1S/C37H64N7O17P3S/c1-23(2)9-7-10-24(3)11-8-12-25(4)13-14-28(46)65-18-17-39-27(45)15-16-40-35(49)32(48)37(5,6)20-58-64(55,56)61-63(53,54)57-19-26-31(60-62(50,51)52)30(47)36(59-26)44-22-43-29-33(38)41-21-42-34(29)44/h13-14,21-26,30-32,36,47-48H,7-12,15-20H2,1-6H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-4/b14-13+/t24-,25-,26+,30-,31-,32?,36+/m0/s1 XDRCVDXWYZRMDN-BFEXNXLWSA-J belongs to the class of organic compounds known as long-chain 2-enoyl coas. These are organic compounds containing a coenzyme A substructure linked to a long-chain 2-enoyl chain of 13 to 21 carbon atoms. Long-chain 2-enoyl CoAs Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acyl thioesters Aromatic heteropolycyclic compounds 2-enoyl CoAs 6-aminopurines Acyl CoAs Alkyl phosphates Aminopyrimidines and derivatives Azacyclic compounds Beta amino acids and derivatives Carbonyl compounds Carbothioic S-esters Coenzyme A and derivatives Glycosylamines Heteroaromatic compounds Hydrocarbon derivatives Imidolactams Monosaccharide phosphates N-acyl amines N-substituted imidazoles Organic anions Organic oxides Organic pyrophosphates Organopnictogen compounds Oxacyclic compounds Pentose phosphates Primary amines Purine ribonucleoside diphosphates Ribonucleoside 3'-phosphates Secondary alcohols Secondary carboxylic acid amides Sesquiterpenoids Sulfenyl compounds Tetrahydrofurans Thioesters 6-aminopurine Alcohol Alkyl phosphate Amine Amino acid or derivatives Aminopyrimidine Aromatic heteropolycyclic compound Azacycle Azole Beta amino acid or derivatives Carbonyl group Carbothioic s-ester Carboxamide group Carboxylic acid derivative Coenzyme a or derivatives Farsesane sesquiterpenoid Fatty amide Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Imidazole Imidazopyrimidine Imidolactam Monosaccharide Monosaccharide phosphate N-acyl-amine N-glycosyl compound N-substituted imidazole Organic anion Organic nitrogen compound Organic oxide Organic oxygen compound Organic phosphoric acid derivative Organic pyrophosphate Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Organosulfur compound Oxacycle Pentose phosphate Pentose-5-phosphate Phosphoric acid ester Primary amine Purine Purine ribonucleoside 3',5'-bisphosphate Purine ribonucleoside bisphosphate Purine ribonucleoside diphosphate Pyrimidine Ribonucleoside 3'-phosphate Secondary alcohol Secondary carboxylic acid amide Sesquiterpenoid Sulfenyl compound Tetrahydrofuran Thiocarboxylic acid ester Thiocarboxylic acid or derivatives Solid logp 2.86 ALOGPS logs -2.80 ALOGPS solubility 1.70e+00 g/l ALOGPS logp -0.74 ChemAxon pka_strongest_acidic 0.83 ChemAxon pka_strongest_basic 4.95 ChemAxon iupac 3-hydroxy-2,2-dimethyl-3-({2-[(2-{[(2E,4S,8S)-4,8,12-trimethyltridec-2-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)propyl ({[(2R,3R,4S,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl phosphonato}oxy)phosphonate ChemAxon average_mass 999.895 ChemAxon mono_mass 999.297923755 ChemAxon smiles CC(C)CCC[C@H](C)CCC[C@H](C)\C=C\C(=O)SCCNC(=O)CCNC(=O)C(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)N1C=NC2=C1N=CN=C2N ChemAxon formula C37H60N7O17P3S ChemAxon inchi InChI=1S/C37H64N7O17P3S/c1-23(2)9-7-10-24(3)11-8-12-25(4)13-14-28(46)65-18-17-39-27(45)15-16-40-35(49)32(48)37(5,6)20-58-64(55,56)61-63(53,54)57-19-26-31(60-62(50,51)52)30(47)36(59-26)44-22-43-29-33(38)41-21-42-34(29)44/h13-14,21-26,30-32,36,47-48H,7-12,15-20H2,1-6H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-4/b14-13+/t24-,25-,26+,30-,31-,32?,36+/m0/s1 ChemAxon inchikey XDRCVDXWYZRMDN-BFEXNXLWSA-J ChemAxon polar_surface_area 374.95 ChemAxon refractivity 233.1 ChemAxon polarizability 97.94 ChemAxon rotatable_bond_count 30 ChemAxon acceptor_count 17 ChemAxon donor_count 5 ChemAxon physiological_charge -4 ChemAxon formal_charge -4 ChemAxon HMDB12480