1.0 2020-04-17 19:13:28 UTC 2020-12-07 19:11:39 UTC CDB005141 Acetoacetyl-CoA Acetoacetyl-CoA belongs to the class of organic compounds known as aminopiperidines. Aminopiperidines are compounds containing a piperidine that carries an amino group. A 3-oxoacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of acetoacetic acid. Acetoacetyl-CoA is a strong basic compound (based on its pKa). In humans, acetoacetyl-CoA is involved in the metabolic disorder called the short-chain 3-hydroxyacyl-coa dehydrogenase deficiency (hadh) pathway. Acetoacetyl-CoA is expected to be in Cannabis as all living plants are known to produce and metabolize it. 3-Acetoacetyl-CoA Acetoacetyl coenzyme A S-Acetoacetyl-CoA S-Acetoacetyl-coenzym a S-Acetoacetyl-coenzyme A Acetoacetyl CoA C25H40N7O18P3S 851.61 851.1363 {[(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-[(3-oxobutanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid acetoacetyl-coa 1420-36-6 CC(=O)CC(=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/C25H40N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-12,14,18-20,24,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t14-,18-,19-,20+,24-/m1/s1 OJFDKHTZOUZBOS-CITAKDKDSA-N belongs to the class of organic compounds known as aminopiperidines. Aminopiperidines are compounds containing a piperidine that carries an amino group. Aminopiperidines Organic compounds Organoheterocyclic compounds Piperidines Aminopiperidines Aliphatic heteromonocyclic compounds Azacyclic compounds Dialkylamines Hydrocarbon derivatives Organopnictogen compounds Trialkylamines 4-aminopiperidine Aliphatic heteromonocyclic compound Amine Azacycle Hydrocarbon derivative Organic nitrogen compound Organonitrogen compound Organopnictogen compound Secondary aliphatic amine Secondary amine Tertiary aliphatic amine Tertiary amine bipiperidine logp -0.24 ALOGPS logs -2.16 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-[(3-oxobutanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid ChemAxon average_mass 851.61 ChemAxon mono_mass 851.1363 ChemAxon smiles CC(=O)CC(=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 C25H40N7O18P3S ChemAxon inchi InChI=1S/C25H40N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-12,14,18-20,24,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t14-,18-,19-,20+,24-/m1/s1 ChemAxon inchikey OJFDKHTZOUZBOS-CITAKDKDSA-N ChemAxon polar_surface_area 380.7 ChemAxon refractivity 182.1 ChemAxon polarizability 76.33 ChemAxon rotatable_bond_count 22 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 C00332 83198 DB03059 FDB022648 92153 15345 C00007269 ACETOACETYL-COA Acetoacetyl-CoA