1.0 2016-09-30 23:06:47 UTC 2020-04-22 15:12:58 UTC BMDB0003939 BMDB03939 3-Oxodecanoyl-CoA 3-Oxodecanoyl-CoA, also known as 3-oxodecanoyl-coa, belongs to the class of organic compounds known as 3-oxo-acyl coas. These are organic compounds containing a 3-oxo acylated coenzyme A derivative. 3-Oxodecanoyl-CoA is possibly soluble (in water) and a strong basic compound (based on its pKa). 3-Oxodecanoyl-CoA exists in all living organisms, ranging from bacteria to humans. In cattle, 3-oxodecanoyl-CoA is involved in the metabolic pathway called the mitochondrial Beta-oxidation OF medium chain saturated fatty acids pathway. 3-Ketodecanoyl-CoA 3-Ketodecanoyl-coenzyme A 3-Oxodecanoyl-coenzyme A C31H52N7O18P3S 935.767 935.230238121 {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3-oxodecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3-oxodecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid 50411-91-1 CCCCCCCC(=O)CC(=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=C(N)N=CN=C12 InChI=1S/C31H52N7O18P3S/c1-4-5-6-7-8-9-19(39)14-22(41)60-13-12-33-21(40)10-11-34-29(44)26(43)31(2,3)16-53-59(50,51)56-58(48,49)52-15-20-25(55-57(45,46)47)24(42)30(54-20)38-18-37-23-27(32)35-17-36-28(23)38/h17-18,20,24-26,30,42-43H,4-16H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t20-,24-,25-,26?,30-/m1/s1 AZCVXMAPLHSIKY-BOJFXZHGSA-N belongs to the class of organic compounds known as 3-oxo-acyl coas. These are organic compounds containing a 3-oxo acylated coenzyme A derivative. Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acyl thioesters 3-oxo-acyl CoAs 1,3-dicarbonyl compounds 2,3,4-saturated fatty acyl CoAs 6-aminopurines Aminopyrimidines and derivatives Azacyclic compounds Beta amino acids and derivatives Carbothioic S-esters Coenzyme A and derivatives Glycosylamines Heteroaromatic compounds Hydrocarbon derivatives Imidolactams Ketones Medium-chain fatty acyl CoAs Monoalkyl phosphates Monosaccharide phosphates N-acyl amines N-substituted imidazoles Organic oxides Organic pyrophosphates Organopnictogen compounds Oxacyclic compounds Pentose phosphates Primary amines Purine ribonucleoside diphosphates Ribonucleoside 3'-phosphates Secondary alcohols Secondary carboxylic acid amides Sulfenyl compounds Tetrahydrofurans Thioesters 1,3-dicarbonyl compound 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 Fatty amide Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Imidazole Imidazopyrimidine Imidolactam Ketone Monoalkyl phosphate Monosaccharide Monosaccharide phosphate N-acyl-amine N-glycosyl compound N-substituted imidazole 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 monosaccharide 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 Sulfenyl compound Tetrahydrofuran Thiocarboxylic acid ester Thiocarboxylic acid or derivatives Aromatic heteropolycyclic compounds Fatty acyl CoAs Solid logp -1.264 logp 0.55 ALOGPS logs -2.49 ALOGPS logp -3.8 ChemAxon pka_strongest_acidic 0.83 ChemAxon pka_strongest_basic 4.95 ChemAxon iupac {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3-oxodecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid ChemAxon average_mass 935.767 ChemAxon mono_mass 935.230238121 ChemAxon smiles CCCCCCCC(=O)CC(=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=C(N)N=CN=C12 ChemAxon formula C31H52N7O18P3S ChemAxon inchi InChI=1S/C31H52N7O18P3S/c1-4-5-6-7-8-9-19(39)14-22(41)60-13-12-33-21(40)10-11-34-29(44)26(43)31(2,3)16-53-59(50,51)56-58(48,49)52-15-20-25(55-57(45,46)47)24(42)30(54-20)38-18-37-23-27(32)35-17-36-28(23)38/h17-18,20,24-26,30,42-43H,4-16H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t20-,24-,25-,26?,30-/m1/s1 ChemAxon inchikey AZCVXMAPLHSIKY-BOJFXZHGSA-N ChemAxon polar_surface_area 380.7 ChemAxon refractivity 209.74 ChemAxon polarizability 85.79 ChemAxon rotatable_bond_count 28 ChemAxon acceptor_count 18 ChemAxon donor_count 9 ChemAxon physiological_charge -4 ChemAxon formal_charge 0 ChemAxon number_of_rings 3 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Fatty Acid Elongation in Mitochondria SMP0087194 Fatty Acid Metabolism SMP0087172 Mitochondrial Beta-Oxidation of Medium Chain Saturated Fatty Acids SMP0087266 Specdb::EiMs 3134 Specdb::MsMs 27407 Specdb::MsMs 27408 Specdb::MsMs 27409 Specdb::MsMs 33965 Specdb::MsMs 33966 Specdb::MsMs 33967 Specdb::MsMs 2823305 Specdb::MsMs 2823306 Specdb::MsMs 2823307 Specdb::MsMs 2859245 Specdb::MsMs 2859246 Specdb::MsMs 2859247 Specdb::NmrOneD 35002 Specdb::NmrOneD 35003 Specdb::NmrOneD 35004 Specdb::NmrOneD 35005 Specdb::NmrOneD 35006 Specdb::NmrOneD 35007 Specdb::NmrOneD 35008 Specdb::NmrOneD 35009 Specdb::NmrOneD 35010 Specdb::NmrOneD 35011 Specdb::NmrOneD 35012 Specdb::NmrOneD 35013 Specdb::NmrOneD 35014 Specdb::NmrOneD 35015 Specdb::NmrOneD 35016 Specdb::NmrOneD 35017 Specdb::NmrOneD 35018 Specdb::NmrOneD 35019 Specdb::NmrOneD 35020 Specdb::NmrOneD 35021 389504 440606 FDB023258 C05265 28528 45458 Nagi, Mahmoud N.; Cook, Lynda; Suneja, Sanoj K.; Osei, Peter; Cinti, Dominick L. Spectrophotometric assay for the condensing enzyme activity of the microsomal fatty acid chain elongation system. Analytical Biochemistry (1989), 179(2), 251-61.