2.0 2015-09-08 17:49:56 -0600 2015-09-08 17:49:56 -0600 ECMDB24183 M2MDB006300 4-nitrophenylphosphate 4-Nitrophenylphosphoric acid C6H6NO6P 219.0887 218.993273441 (4-nitrophenoxy)phosphonic acid 4-nitrophenyl phosphate OP(O)(=O)OC1=CC=C(C=C1)[N+]([O-])=O InChI=1S/C6H6NO6P/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H2,10,11,12) XZKIHKMTEMTJQX-UHFFFAOYSA-N logp 0.50 ALOGPS logs -2.33 ALOGPS solubility 1.03e+00 g/l ALOGPS logp 0.96 ChemAxon pka_strongest_acidic 1.77 ChemAxon pka_strongest_basic -9.7 ChemAxon iupac (4-nitrophenoxy)phosphonic acid ChemAxon average_mass 219.0887 ChemAxon mono_mass 218.993273441 ChemAxon smiles OP(O)(=O)OC1=CC=C(C=C1)[N+]([O-])=O ChemAxon formula C6H6NO6P ChemAxon inchi InChI=1S/C6H6NO6P/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H2,10,11,12) ChemAxon inchikey XZKIHKMTEMTJQX-UHFFFAOYSA-N ChemAxon polar_surface_area 109.9 ChemAxon refractivity 45.23 ChemAxon polarizability 16.61 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 5 ChemAxon donor_count 2 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon 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 2372 Specdb::CMs 32114 Specdb::CMs 102427 Specdb::CMs 157244 Specdb::NmrOneD 4809 Specdb::NmrOneD 4810 Specdb::NmrOneD 334118 Specdb::NmrOneD 334119 Specdb::NmrOneD 334120 Specdb::NmrOneD 334121 Specdb::NmrOneD 334122 Specdb::NmrOneD 334123 Specdb::NmrOneD 334124 Specdb::NmrOneD 334125 Specdb::NmrOneD 334126 Specdb::NmrOneD 334127 Specdb::NmrOneD 334128 Specdb::NmrOneD 334129 Specdb::NmrOneD 334130 Specdb::NmrOneD 334131 Specdb::NmrOneD 334132 Specdb::NmrOneD 334133 Specdb::NmrOneD 334134 Specdb::NmrOneD 334135 Specdb::NmrOneD 334136 Specdb::NmrOneD 334137 Specdb::MsMs 24425 Specdb::MsMs 24426 Specdb::MsMs 24427 Specdb::MsMs 30983 Specdb::MsMs 30984 Specdb::MsMs 30985 Specdb::MsMs 438199 Specdb::MsMs 438200 Specdb::MsMs 438201 Specdb::MsMs 438202 Specdb::MsMs 438203 Specdb::MsMs 439101 Specdb::MsMs 439102 Specdb::MsMs 439190 Specdb::MsMs 448057 Specdb::MsMs 2248443 Alkaline phosphatase P00634 PPB_ECOLI phoA http://ecmdb.ca/proteins/P00634.xml Periplasmic AppA protein P07102 PPA_ECOLI appA http://ecmdb.ca/proteins/P07102.xml Water + 4-nitrophenylphosphate > Phosphate + 4-Nitrophenol PW_R002439