2.02012-05-31 14:26:01 -06002015-06-03 17:19:15 -0600ECMDB20072M2MDB0009213-Hydroxy-5-oxohexanoate3-hydroxy-5-oxohexanoate is a member of the chemical class known as Medium-chain Keto Acids and Derivatives. These are keto acids with a 6 to 12 carbon atoms long side chain. It is a substrate for butyryl coenzyme A transferase (EC 2.8.3.8) and it sometimes an associated byproduct of gallic acid degradation.3-Hydroxy-5-ketohexanoate3-Hydroxy-5-ketohexanoic acid3-Hydroxy-5-oxo-Hexanoate3-Hydroxy-5-oxo-Hexanoic acid3-Hydroxy-5-oxohexanoic acidC6H10O4146.1412146.0579088083-hydroxy-5-oxohexanoic acid3-hydroxy-5-oxohexanoic acid109138-72-9CC(=O)CC(O)CC(O)=OInChI=1S/C6H10O4/c1-4(7)2-5(8)3-6(9)10/h5,8H,2-3H2,1H3,(H,9,10)APWDZEIBFNZVND-UHFFFAOYSA-NCytoplasmPeriplasmlogp-0.88logs-0.07solubility1.24e+02 g/llogp-0.7pka_strongest_acidic4.18pka_strongest_basic-2.9iupac3-hydroxy-5-oxohexanoic acidaverage_mass146.1412mono_mass146.057908808smilesCC(=O)CC(O)CC(O)=OformulaC6H10O4inchiInChI=1S/C6H10O4/c1-4(7)2-5(8)3-6(9)10/h5,8H,2-3H2,1H3,(H,9,10)inchikeyAPWDZEIBFNZVND-UHFFFAOYSA-Npolar_surface_area74.6refractivity33.05polarizability13.85rotatable_bond_count4acceptor_count4donor_count2physiological_charge-1formal_charge01,4-Dichlorobenzene degradationec00627Microbial metabolism in diverse environmentsec01120Aminobenzoate DegradationDelete
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. PW000757MetabolicSpecdb::CMs1085719Specdb::NmrOneD288135Specdb::NmrOneD288136Specdb::NmrOneD288137Specdb::NmrOneD288138Specdb::NmrOneD288139Specdb::NmrOneD288140Specdb::NmrOneD288141Specdb::NmrOneD288142Specdb::NmrOneD288143Specdb::NmrOneD288144Specdb::NmrOneD288145Specdb::NmrOneD288146Specdb::NmrOneD288147Specdb::NmrOneD288148Specdb::NmrOneD288149Specdb::NmrOneD288150Specdb::NmrOneD288151Specdb::NmrOneD288152Specdb::NmrOneD288153Specdb::NmrOneD288154Specdb::MsMs26048Specdb::MsMs26049Specdb::MsMs26050Specdb::MsMs32606Specdb::MsMs32607Specdb::MsMs32608376367C1627237032CPD-19Kanehisa, 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-D114.22080510Acetate CoA-transferase subunit alphaP76458ATOD_ECOLIatoDhttp://ecmdb.ca/proteins/P76458.xmlAcetate CoA-transferase subunit betaP76459ATOA_ECOLIatoAhttp://ecmdb.ca/proteins/P76459.xml3-Hydroxy-5-oxohexanoate + Acetyl-CoA <> 3-Hydroxy-5-oxohexanoyl-CoA + Acetic acidR07832Acetyl-CoA + 3-Hydroxy-5-oxohexanoate > Acetic acid + 3-Hydroxy-5-oxohexanoyl-CoA + 3-Hydroxy-5-oxohexanoyl-CoAPW_R002438