2.0 2012-05-31 14:28:32 -0600 2015-06-03 17:19:21 -0600 ECMDB20120 M2MDB000968 Benzoyl acetyl-CoA Benzoyl acetyl-CoA is a member of the chemical class known as Coenzyme A and Derivatives. These are derivative of vitamin B5 containing a 4'-phosphopantetheine moiety attached to a diphospho-adenosine. <i>p</i>-hydroxybenzoyl-acetyl-CoA Benzoyl acetyl coenzyme a p-Hydroxybenzoyl-acetyl-CoA C30H42N7O18P3S 913.677 913.151987801 4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(3-oxo-3-phenylpropanoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid benzoyl acetyl-coa [H]C(O)(C(O)=NCCC(O)=NCCSC(=O)CC(=O)C1=CC=CC=C1)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP(O)(O)=O InChI=1S/C30H42N7O18P3S/c1-30(2,25(42)28(43)33-9-8-20(39)32-10-11-59-21(40)12-18(38)17-6-4-3-5-7-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-7,15-16,19,23-25,29,41-42H,8-14H2,1-2H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/t19-,23-,24-,25?,29-/m1/s1 NHDPIYICCBKNNJ-YUXRTGJASA-N Cytoplasm Periplasm logp 0.33 ALOGPS logs -2.20 ALOGPS solubility 5.80e+00 g/l ALOGPS logp -3.7 ChemAxon pka_strongest_acidic 0.83 ChemAxon pka_strongest_basic 4.79 ChemAxon iupac 4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(3-oxo-3-phenylpropanoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid ChemAxon average_mass 913.677 ChemAxon mono_mass 913.151987801 ChemAxon smiles [H]C(O)(C(O)=NCCC(O)=NCCSC(=O)CC(=O)C1=CC=CC=C1)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP(O)(O)=O ChemAxon formula C30H42N7O18P3S ChemAxon inchi InChI=1S/C30H42N7O18P3S/c1-30(2,25(42)28(43)33-9-8-20(39)32-10-11-59-21(40)12-18(38)17-6-4-3-5-7-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-7,15-16,19,23-25,29,41-42H,8-14H2,1-2H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/t19-,23-,24-,25?,29-/m1/s1 ChemAxon inchikey NHDPIYICCBKNNJ-YUXRTGJASA-N ChemAxon polar_surface_area 387.68 ChemAxon refractivity 203.41 ChemAxon polarizability 82.1 ChemAxon rotatable_bond_count 23 ChemAxon acceptor_count 20 ChemAxon donor_count 9 ChemAxon physiological_charge -3 ChemAxon formal_charge 0 ChemAxon Ethylbenzene degradation ec00642 Microbial metabolism in diverse environments ec01120 Specdb::NmrOneD 335718 Specdb::NmrOneD 335719 Specdb::NmrOneD 335720 Specdb::NmrOneD 335721 Specdb::NmrOneD 335722 Specdb::NmrOneD 335723 Specdb::NmrOneD 335724 Specdb::NmrOneD 335725 Specdb::NmrOneD 335726 Specdb::NmrOneD 335727 Specdb::NmrOneD 335728 Specdb::NmrOneD 335729 Specdb::NmrOneD 335730 Specdb::NmrOneD 335731 Specdb::NmrOneD 335732 Specdb::NmrOneD 335733 Specdb::NmrOneD 335734 Specdb::NmrOneD 335735 Specdb::NmrOneD 335736 Specdb::NmrOneD 335737 Specdb::MsMs 28412 Specdb::MsMs 28413 Specdb::MsMs 28414 Specdb::MsMs 34970 Specdb::MsMs 34971 Specdb::MsMs 34972 441230 390005 C07118 27388 CPD-10600 Kanehisa, M., Goto, S., Sato, Y., Furumichi, M., Tanabe, M. (2012). "KEGG for integration and interpretation of large-scale molecular data sets." Nucleic Acids Res 40:D109-D114. 22080510 3-ketoacyl-CoA thiolase P21151 FADA_ECOLI fadA http://ecmdb.ca/proteins/P21151.xml 3-ketoacyl-CoA thiolase_ P76503 FADI_ECOLI fadI http://ecmdb.ca/proteins/P76503.xml Benzoyl acetyl-CoA + Coenzyme A <> Benzoyl-CoA + Acetyl-CoA R05506