1.02020-04-17 19:08:31 UTC2020-12-07 19:11:33 UTCCDB005092Acetyl-CoAAcetyl-CoA, also known as acetyl coenzyme A or accoa, belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond. Thus, acetyl-CoA is considered to be a fatty ester lipid molecule. Acetyl-CoA is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Acetyl-CoA exists in all living species, ranging from bacteria to humans. In humans, acetyl-CoA is involved in the metabolic disorder called the long chain acyl-coa dehydrogenase deficiency (lcad) pathway. An acyl-CoA having acetyl as its S-acetyl component. Outside of the human body, Acetyl-CoA has been detected, but not quantified in, several different foods, such as amaranths, lemon verbena, strawberries, lingonberries, and carobs. This could make acetyl-CoA a potential biomarker for the consumption of these foods. Acetyl-CoA is expected to be in Cannabis as all living plants are known to produce and metabolize it.AcCoAAcetyl coenzyme AS-Acetyl-CoAS-Acetyl-coenzyme AAc-CoAAc-coenzyme AAc-S-CoAAc-S-coenzyme AAcetyl-coenzyme AAcetyl-S-CoAAcetyl-S-coenzyme AAcetylcoenzyme AS-Acetate CoAS-Acetate coenzyme AS-Acetyl coenzyme Acoenzyme A, AcetylAcetyl CoACoA, AcetylC23H38N7O17P3S809.57809.1258{[(2R,3S,4R,5R)-2-({[({[(3R)-3-[(2-{[2-(acetylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}methyl)-5-(6-amino-9H-purin-9-yl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acidacetyl-CoA72-89-9CC(=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=C2NInChI=1S/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/t13-,16-,17-,18+,22-/m1/s1ZSLZBFCDCINBPY-ZSJPKINUSA-N belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond.O-glucuronidesOrganic compoundsOrganic oxygen compoundsOrganooxygen compoundsCarbohydrates and carbohydrate conjugatesAromatic heteromonocyclic compoundsAcetalsAlkaloids and derivativesAzacyclic compoundsBeta hydroxy acids and derivativesCarbonyl compoundsCarboxylic acidsHeteroaromatic compoundsHydrocarbon derivativesLactamsMonocarboxylic acids and derivativesMonosaccharidesN-alkylpyrrolidinesO-glycosyl compoundsOrganic oxidesOrganonitrogen compoundsOrganopnictogen compoundsOxacyclic compoundsOxanesPolyolsPyransPyrrolidine-2-onesPyrrolidinylpyridinesSecondary alcoholsTertiary carboxylic acid amides1-o-glucuronide2-pyrrolidoneAcetalAlcoholAlkaloid or derivativesAromatic heteromonocyclic compoundAzacycleBeta-hydroxy acidCarbonyl groupCarboxamide groupCarboxylic acidCarboxylic acid derivativeGlycosyl compoundHeteroaromatic compoundHydrocarbon derivativeHydroxy acidLactamMonocarboxylic acid or derivativesMonosaccharideN-alkylpyrrolidineO-glucuronideO-glycosyl compoundOrganic nitrogen compoundOrganic oxideOrganoheterocyclic compoundOrganonitrogen compoundOrganopnictogen compoundOxacycleOxanePolyolPyranPyridinePyrrolidinePyrrolidinylpyridinePyrrolidoneSecondary alcoholTertiary carboxylic acid amidelogp-0.58logs-2.27logp-5.9pka_strongest_acidic0.82pka_strongest_basic4.01iupac{[(2R,3S,4R,5R)-2-({[({[(3R)-3-[(2-{[2-(acetylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}methyl)-5-(6-amino-9H-purin-9-yl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acidaverage_mass809.57mono_mass809.1258smilesCC(=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=C2NformulaC23H38N7O17P3SinchiInChI=1S/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/t13-,16-,17-,18+,22-/m1/s1inchikeyZSLZBFCDCINBPY-ZSJPKINUSA-Npolar_surface_area363.63refractivity172.21polarizability70.62rotatable_bond_count20acceptor_count17donor_count9physiological_charge-4formal_charge0number_of_rings3bioavailability0rule_of_fiveYesghose_filterYesveber_ruleYesmddr_like_ruleYesC00024FDB02249139241344449315351C00007259ACETYL-COAAcetyl-CoA335586082