1.0 2016-09-30 23:22:39 UTC 2020-05-21 16:28:34 UTC BMDB0006503 BMDB06503 Phenylacetyl-CoA Phenylacetyl-CoA belongs to the class of organic compounds known as acyl coas. These are organic compounds containing a coenzyme A substructure linked to an acyl chain. Phenylacetyl-CoA is possibly soluble (in water) and a strong basic compound (based on its pKa). Phenylacetyl-CoA exists in all living organisms, ranging from bacteria to humans. In cattle, phenylacetyl-CoA is involved in the metabolic pathway called the phenylacetate metabolism pathway. coenzyme A, S-(Benzeneacetate) Phenylacetyl coenzyme A Phenylacetyl-coenzyme A coenzyme A, S-(Benzeneacetic acid) coenzyme A, Phenylacetyl C29H42N7O17P3S 885.667 885.157073179 {[(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-[(2-phenylacetyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid phenylacetyl-coa 7532-39-0 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=C(N)N=CN=C12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC1=CC=CC=C1 InChI=1S/C29H42N7O17P3S/c1-29(2,24(40)27(41)32-9-8-19(37)31-10-11-57-20(38)12-17-6-4-3-5-7-17)14-50-56(47,48)53-55(45,46)49-13-18-23(52-54(42,43)44)22(39)28(51-18)36-16-35-21-25(30)33-15-34-26(21)36/h3-7,15-16,18,22-24,28,39-40H,8-14H2,1-2H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t18-,22-,23-,24+,28-/m1/s1 ZIGIFDRJFZYEEQ-CECATXLMSA-N belongs to the class of organic compounds known as acyl coas. These are organic compounds containing a coenzyme A substructure linked to an acyl chain. Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acyl thioesters Acyl CoAs 6-aminopurines Aminopyrimidines and derivatives Azacyclic compounds Benzene and substituted derivatives Beta amino acids and derivatives Carbonyl compounds Carbothioic S-esters Coenzyme A and derivatives Glycosylamines Heteroaromatic compounds Hydrocarbon derivatives Imidolactams 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 Benzenoid 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 Monocyclic benzene moiety 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 acyl-CoA Solid logp -0.03 ALOGPS logs -2.44 ALOGPS logp -5.1 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[(3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(2-phenylacetyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid ChemAxon average_mass 885.667 ChemAxon mono_mass 885.157073179 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=C(N)N=CN=C12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC1=CC=CC=C1 ChemAxon formula C29H42N7O17P3S ChemAxon inchi InChI=1S/C29H42N7O17P3S/c1-29(2,24(40)27(41)32-9-8-19(37)31-10-11-57-20(38)12-17-6-4-3-5-7-17)14-50-56(47,48)53-55(45,46)49-13-18-23(52-54(42,43)44)22(39)28(51-18)36-16-35-21-25(30)33-15-34-26(21)36/h3-7,15-16,18,22-24,28,39-40H,8-14H2,1-2H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t18-,22-,23-,24+,28-/m1/s1 ChemAxon inchikey ZIGIFDRJFZYEEQ-CECATXLMSA-N ChemAxon polar_surface_area 363.63 ChemAxon refractivity 196.93 ChemAxon polarizability 79.56 ChemAxon rotatable_bond_count 22 ChemAxon acceptor_count 17 ChemAxon donor_count 9 ChemAxon physiological_charge -4 ChemAxon formal_charge 0 ChemAxon number_of_rings 4 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Phenylacetate Metabolism SMP0087208 Specdb::NmrOneD 74652 Specdb::NmrOneD 74653 Specdb::NmrOneD 74654 Specdb::NmrOneD 74655 Specdb::NmrOneD 74656 Specdb::NmrOneD 74657 Specdb::NmrOneD 74658 Specdb::NmrOneD 74659 Specdb::NmrOneD 74660 Specdb::NmrOneD 74661 Specdb::NmrOneD 74662 Specdb::NmrOneD 74663 Specdb::NmrOneD 74664 Specdb::NmrOneD 74665 Specdb::NmrOneD 74666 Specdb::NmrOneD 74667 Specdb::NmrOneD 74668 Specdb::NmrOneD 74669 Specdb::NmrOneD 74670 Specdb::NmrOneD 74671 Specdb::MsMs 25358 Specdb::MsMs 25359 Specdb::MsMs 25360 Specdb::MsMs 31916 Specdb::MsMs 31917 Specdb::MsMs 31918 Specdb::MsMs 2346497 Specdb::MsMs 2346498 Specdb::MsMs 2346499 Specdb::MsMs 2593027 Specdb::MsMs 2593028 Specdb::MsMs 2593029 FDB023945 145148 165620 C00582 15537 FAQ C00007536 35419 Phenylacetyl-CoA 34-DIHYDROXYPHENYLACETYL-COA BMDBP00956 Glycine N-acyltransferase Q2KIR7 GLYAT Enzyme