1.0 2016-09-30 23:06:49 UTC 2020-04-22 15:12:58 UTC BMDB0003941 BMDB03941 3-Oxooctanoyl-CoA 3-Oxooctanoyl-CoA, also known as 3-ketooctanoyl-CoA or 3-oxooctanoyl-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-Oxooctanoyl-CoA is possibly soluble (in water) and a strong basic compound (based on its pKa). 3-Oxooctanoyl-CoA exists in all living species, ranging from bacteria to humans. In cattle, 3-oxooctanoyl-CoA is involved in the metabolic pathway called the mitochondrial Beta-oxidation OF medium chain saturated fatty acids pathway. 3-Ketooctanoyl-CoA 3-Ketooctanoyl-coenzyme A 3-Oxooctanoyl coenzyme A 3-Oxooctanoyl-coenzyme A S-(3-Oxooctanoate S-(3-Oxooctanoate) CoA S-(3-Oxooctanoate) coenzyme A S-(3-Oxooctanoic acid C29H48N7O18P3S 907.714 907.198937993 {[(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-oxooctanoyl)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-oxooctanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid 54684-64-9 CCCCCC(=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/C29H48N7O18P3S/c1-4-5-6-7-17(37)12-20(39)58-11-10-31-19(38)8-9-32-27(42)24(41)29(2,3)14-51-57(48,49)54-56(46,47)50-13-18-23(53-55(43,44)45)22(40)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h15-16,18,22-24,28,40-41H,4-14H2,1-3H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/t18-,22-,23-,24?,28-/m1/s1 WPIVBCGRGVNDDT-FFJUWABQSA-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 -2.164 logp 0.23 ALOGPS logs -2.47 ALOGPS logp -4.7 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-oxooctanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid ChemAxon average_mass 907.714 ChemAxon mono_mass 907.198937993 ChemAxon smiles CCCCCC(=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 C29H48N7O18P3S ChemAxon inchi InChI=1S/C29H48N7O18P3S/c1-4-5-6-7-17(37)12-20(39)58-11-10-31-19(38)8-9-32-27(42)24(41)29(2,3)14-51-57(48,49)54-56(46,47)50-13-18-23(53-55(43,44)45)22(40)28(52-18)36-16-35-21-25(30)33-15-34-26(21)36/h15-16,18,22-24,28,40-41H,4-14H2,1-3H3,(H,31,38)(H,32,42)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/t18-,22-,23-,24?,28-/m1/s1 ChemAxon inchikey WPIVBCGRGVNDDT-FFJUWABQSA-N ChemAxon polar_surface_area 380.7 ChemAxon refractivity 200.53 ChemAxon polarizability 81.88 ChemAxon rotatable_bond_count 26 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 3483 Specdb::MsMs 24011 Specdb::MsMs 24012 Specdb::MsMs 24013 Specdb::MsMs 30809 Specdb::MsMs 30810 Specdb::MsMs 30811 Specdb::MsMs 2318417 Specdb::MsMs 2318418 Specdb::MsMs 2318419 Specdb::MsMs 2616900 Specdb::MsMs 2616901 Specdb::MsMs 2616902 Specdb::NmrOneD 35042 Specdb::NmrOneD 35043 Specdb::NmrOneD 35044 Specdb::NmrOneD 35045 Specdb::NmrOneD 35046 Specdb::NmrOneD 35047 Specdb::NmrOneD 35048 Specdb::NmrOneD 35049 Specdb::NmrOneD 35050 Specdb::NmrOneD 35051 Specdb::NmrOneD 35052 Specdb::NmrOneD 35053 Specdb::NmrOneD 35054 Specdb::NmrOneD 35055 Specdb::NmrOneD 35056 Specdb::NmrOneD 35057 Specdb::NmrOneD 35058 Specdb::NmrOneD 35059 Specdb::NmrOneD 35060 Specdb::NmrOneD 35061 389506 440608 FDB023260 C05267 28264 Thorpe, Colin. A method for the preparation of 3-ketoacyl-CoA derivatives. Analytical Biochemistry (1986), 155(2), 391-4.