1.0 2016-05-26 05:35:04 UTC 2026-05-14 17:23:50 UTC Coenzyme A SmallMolecule Coenzyme A is a compound with the chemical formula C21H36N7O16P3S. Coenzyme A belongs to the purine ribonucleotides, a subclass of purine nucleotides within the organic compounds. With an average molecular weight of 767.53 g/mol, Coenzyme A is a heavy molecule. In industrial applications, this substance is utilized as a softener and conditioner. It has been identified in three recorded sources, specifically within building and construction materials such as ladders, as well as electrical and electronic equipment including antennas and amplifiers. Coenzyme A interacts with 42 recorded protein targets. These include the Fatty acid metabolism regulator protein (fadR), Histone acetyltransferase KAT5, and the enzyme 3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMGCR). Additionally, it acts as an inhibitor of Galactoside O-acetyltransferase (lacA). The compound also interacts with 38 other proteins. C21H36N7O16P3S 767.534 767.115208365 {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-({2-[(2-sulfanylethyl)carbamoyl]ethyl}carbamoyl)propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid coenzyme A 85-61-0 CC(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)C(O)C(=O)NCCC(=O)NCCS InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16?,20-/m1/s1 RGJOEKWQDUBAIZ-DRCCLKDXSA-N Organic compounds Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Coenzyme A and derivatives 6-aminopurines Alkylthiols Aminopyrimidines and derivatives Azacyclic compounds Carboximidic acids Glycosylamines Heteroaromatic compounds Hydrocarbon derivatives Imidolactams Monoalkyl phosphates Monosaccharide phosphates N-substituted imidazoles Organic oxides Organic pyrophosphates Organopnictogen compounds Oxacyclic compounds Pentose phosphates Primary amines Propargyl-type 1,3-dipolar organic compounds Purine ribonucleoside diphosphates Ribonucleoside 3'-phosphates Secondary alcohols Tetrahydrofurans 6-aminopurine Alcohol Alkyl phosphate Alkylthiol Amine Aminopyrimidine Aromatic heteropolycyclic compound Azacycle Azole Carboximidic acid Carboximidic acid derivative Coenzyme a or derivatives Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Imidazole Imidazopyrimidine Imidolactam Monoalkyl phosphate Monosaccharide Monosaccharide phosphate N-glycosyl compound N-substituted imidazole Organic 1,3-dipolar compound 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 Propargyl-type 1,3-dipolar organic compound Purine Purine ribonucleoside diphosphate Pyrimidine Ribonucleoside 3'-phosphate Secondary alcohol Tetrahydrofuran Aromatic heteropolycyclic compounds adenosine 3',5'-bisphosphate Detected and Not Quantified logp -5.9 logp -0.61 ALOGPS logs -2.22 ALOGPS solubility 4.64e+00 g/l ALOGPS logp -5.7 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)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-({2-[(2-sulfanylethyl)carbamoyl]ethyl}carbamoyl)propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid ChemAxon average_mass 767.534 ChemAxon mono_mass 767.115208365 ChemAxon smiles CC(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)C(O)C(=O)NCCC(=O)NCCS ChemAxon formula C21H36N7O16P3S ChemAxon inchi InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16?,20-/m1/s1 ChemAxon inchikey RGJOEKWQDUBAIZ-DRCCLKDXSA-N ChemAxon polar_surface_area 346.56 ChemAxon refractivity 162.74 ChemAxon polarizability 68.21 ChemAxon rotatable_bond_count 18 ChemAxon acceptor_count 16 ChemAxon donor_count 10 ChemAxon physiological_charge -4 ChemAxon formal_charge 0 ChemAxon #<HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f7227983668> DB01992 6816 BE0001404 BE0000574 BE0001383 BE0004578 BE0001297 BE0001317 BE0001422 BE0001238 BE0004459 BE0000558 BE0001310 BE0001298 BE0001294 BE0001916 BE0004476 BE0001899 BE0000496 BE0001666 BE0001741 BE0001750 BE0001856 BE0001757 BE0001823 BE0001716 BE0001953 BE0002025 BE0002675 BE0002676 BE0002677 BE0002678 BE0002679 BE0002680 BE0002681 BE0004583 BE0002682 BE0002683 BE0002684 BE0002685 BE0002566 BE0002686 BE0002687 BE0002688 BE0002689 BE0002690 BE0002575