1.0 2016-09-30 23:01:51 UTC 2020-05-21 16:27:16 UTC BMDB0002845 BMDB02845 Hexanoyl-CoA Hexanoyl-CoA, also known as caproyl-CoA or N-hexanoyl-CoA, belongs to the class of organic compounds known as 2,3,4-saturated fatty acyl coas. These are acyl-CoAs carrying a 2,3,4-saturated fatty acyl chain. Thus, hexanoyl-CoA is considered to be a fatty ester lipid molecule. Hexanoyl-CoA is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Hexanoyl-CoA exists in all living organisms, ranging from bacteria to humans. In cattle, hexanoyl-CoA is involved in the metabolic pathway called the mitochondrial Beta-oxidation OF short chain saturated fatty acids pathway. Hexanoyl-CoA is a potentially toxic compound. Caproyl-CoA Caproyl-coenzyme A coenzyme A, S-Hexanoate Hexanoyl-coenzyme A N-Hexanoyl-CoA N-Hexanoyl-coenzyme A S-Hexanoyl-CoA S-Hexanoyl-coenzym-a S-Hexanoyl-coenzyme A coenzyme A, S-Hexanoic acid CoA(6:0) C27H46N7O17P3S 865.677 865.188373307 {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-({[({[(3R)-3-[(2-{[2-(hexanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid hexanoyl-coa 5060-32-2 CCCCCC(=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)N1C=NC2=C1N=CN=C2N InChI=1S/C27H46N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h14-16,20-22,26,37-38H,4-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/t16-,20-,21-,22+,26-/m1/s1 OEXFMSFODMQEPE-HDRQGHTBSA-N belongs to the class of organic compounds known as 2,3,4-saturated fatty acyl coas. These are acyl-CoAs carrying a 2,3,4-saturated fatty acyl chain. Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acyl thioesters 2,3,4-saturated fatty acyl CoAs 6-aminopurines 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 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 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 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 medium-chain fatty acyl-CoA Solid logp 0.07 ALOGPS logs -2.37 ALOGPS logp -3.8 ChemAxon pka_strongest_acidic 0.82 ChemAxon pka_strongest_basic 4.01 ChemAxon iupac {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-({[({[(3R)-3-[(2-{[2-(hexanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid ChemAxon average_mass 865.677 ChemAxon mono_mass 865.188373307 ChemAxon smiles CCCCCC(=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)N1C=NC2=C1N=CN=C2N ChemAxon formula C27H46N7O17P3S ChemAxon inchi InChI=1S/C27H46N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h14-16,20-22,26,37-38H,4-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/t16-,20-,21-,22+,26-/m1/s1 ChemAxon inchikey OEXFMSFODMQEPE-HDRQGHTBSA-N ChemAxon polar_surface_area 363.63 ChemAxon refractivity 190.64 ChemAxon polarizability 80.88 ChemAxon rotatable_bond_count 24 ChemAxon acceptor_count 17 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 Specdb::MsMs 253995 Specdb::MsMs 253996 Specdb::MsMs 253997 Specdb::MsMs 273936 Specdb::MsMs 273937 Specdb::MsMs 273938 Specdb::MsMs 2469082 Specdb::MsMs 2469083 Specdb::MsMs 2469084 Specdb::MsMs 2493509 Specdb::MsMs 2493510 Specdb::MsMs 2493511 Specdb::NmrOneD 128958 Specdb::NmrOneD 128959 Specdb::NmrOneD 128960 Specdb::NmrOneD 128961 Specdb::NmrOneD 128962 Specdb::NmrOneD 128963 Specdb::NmrOneD 128964 Specdb::NmrOneD 128965 Specdb::NmrOneD 128966 Specdb::NmrOneD 128967 Specdb::NmrOneD 128968 Specdb::NmrOneD 128969 Specdb::NmrOneD 128970 Specdb::NmrOneD 128971 Specdb::NmrOneD 128972 Specdb::NmrOneD 128973 Specdb::NmrOneD 128974 Specdb::NmrOneD 128975 Specdb::NmrOneD 128976 Specdb::NmrOneD 128977 395736 449118 DB02563 FDB023074 27540 C05270 459 HEXANOYL-COA Pullman, Maynard E. Convenient and versatile method for the purification of CoA thiol esters. Analytical Biochemistry (1973), 54(1), 188-98. BMDBP00367 Acyl-CoA synthetase short-chain family member 3, mitochondrial A7MB45 ACSS3 Enzyme