2.0 2012-05-31 14:28:36 -0600 2015-06-03 17:19:21 -0600 ECMDB20121 M2MDB000969 Benzoyl phosphate Benzoyl phosphate is a member of the chemical class known as Benzoic Acid and Derivatives. These are organic compounds containing a carboxylic acid substituent attached to a benzene ring. Benzoate, monoanhydride with phosphate Benzoate, monoanhydride with phosphoric acid Benzoic acid, monoanhydride with phosphoric acid Benzoyl phosphoric acid C7H7O5P 202.1012 202.003109846 (benzoyloxy)phosphonic acid benzoyl phosphate 6659-26-3 OP(O)(=O)OC(=O)C1=CC=CC=C1 InChI=1S/C7H7O5P/c8-7(12-13(9,10)11)6-4-2-1-3-5-6/h1-5H,(H2,9,10,11) SYLLWWIXOMLOPY-UHFFFAOYSA-N Outer membrane Inner membrane logp 0.37 ALOGPS logs -1.63 ALOGPS solubility 4.70e+00 g/l ALOGPS logp 1.18 ChemAxon pka_strongest_acidic 1.19 ChemAxon pka_strongest_basic -7.2 ChemAxon iupac (benzoyloxy)phosphonic acid ChemAxon average_mass 202.1012 ChemAxon mono_mass 202.003109846 ChemAxon smiles OP(O)(=O)OC(=O)C1=CC=CC=C1 ChemAxon formula C7H7O5P ChemAxon inchi InChI=1S/C7H7O5P/c8-7(12-13(9,10)11)6-4-2-1-3-5-6/h1-5H,(H2,9,10,11) ChemAxon inchikey SYLLWWIXOMLOPY-UHFFFAOYSA-N ChemAxon polar_surface_area 83.83 ChemAxon refractivity 44.47 ChemAxon polarizability 16.72 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 4 ChemAxon donor_count 2 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon 1,4-Dichlorobenzene degradation ec00627 Microbial metabolism in diverse environments ec01120 Aminobenzoate Degradation Delete This pathway shows the various process by which various compounds reach Benzoate degradation. The top most reaction catalyzes (3s)-3-hydroxyacyl-Coa from crotonoyl-Coa and Water through 2,3-dehydroadipyl-CoA hydratase. The second reaction catalyzes Benzoic Acid from benzoyl phosphate through a weak acylphosphatase. The third reaction is 1,2,4 Benzenetriol which is catalyzed from 4-nitrocatechol through a predicted 2Fe-2s cluster-containing protein. This is a isomer of 4-nitrophenol which is produced from 4-phenylphosphate or 4-nitrophenylphosphate through a phosphoanhydride phosphorylase or alkaline phosphatase respectively The fourth reaction is the production of pyrocatechol from phenol, aniline or Nitrobenzene through a predicted 2Fe-2S cluster-containing protein. The fifth reaction is the production of (3s)-3 hydroxyacyl CoA from acetyl oa and 3-hydroxy-5-oxohexanoic through Acetate CoA-transferase (3s)-3-hydroxyacyl-Coa, Benzoic Acid, pyrocatechol and 1,2,4 Benzenetriol then go into Benzoate degradation. PW000757 Metabolic Specdb::CMs 33690 Specdb::CMs 133671 Specdb::CMs 141405 Specdb::NmrOneD 58452 Specdb::NmrOneD 58453 Specdb::NmrOneD 58454 Specdb::NmrOneD 58455 Specdb::NmrOneD 58456 Specdb::NmrOneD 58457 Specdb::NmrOneD 58458 Specdb::NmrOneD 58459 Specdb::NmrOneD 58460 Specdb::NmrOneD 58461 Specdb::NmrOneD 58462 Specdb::NmrOneD 58463 Specdb::NmrOneD 58464 Specdb::NmrOneD 58465 Specdb::NmrOneD 58466 Specdb::NmrOneD 58467 Specdb::NmrOneD 58468 Specdb::NmrOneD 58469 Specdb::NmrOneD 58470 Specdb::NmrOneD 58471 Specdb::MsMs 23222 Specdb::MsMs 23223 Specdb::MsMs 23224 Specdb::MsMs 30020 Specdb::MsMs 30021 Specdb::MsMs 30022 Specdb::MsMs 3225439 Specdb::MsMs 3225440 Specdb::MsMs 3225441 Specdb::MsMs 3225442 Specdb::MsMs 3225443 Specdb::MsMs 3225444 151426 133458 C06206 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 Acylphosphatase P0AB65 ACYP_ECOLI yccX http://ecmdb.ca/proteins/P0AB65.xml Benzoyl phosphate + Water <> Benzoic acid + Phosphate R01421 Water + Benzoyl phosphate > Benzoic acid + Phosphate PW_R002436