MetaCyc Compound: 2-chloro-3-oxoadipate

Chemical Formula: C6H5O5Cl

Molecular Weight: 192.56 Daltons

Monoisotopic Molecular Weight: 193.99820104519998 Daltons

2-chloro-3-oxoadipate compound structure

SMILES: C(C(Cl)C(CCC([O-])=O)=O)([O-])=O

InChI: InChI=1S/C6H7ClO5/c7-5(6(11)12)3(8)1-2-4(9)10/h5H,1-2H2,(H,9,10)(H,11,12)/p-2


Unification Links: ChemSpider:7822015, KEGG:C12836, PubChem:9543042

Standard Gibbs Free Energy of Change Formation (ΔfG in kcal/mol): -146.37263Inferred by computational analysis [Latendresse13]

Enzymes inhibited by 2-chloro-3-oxoadipate, sorted by the type of inhibition, are:

Inhibitor (Uncompetitive) of: β-ketoadipyl CoA thiolase [Kaschabek02]


Kaschabek02: Kaschabek SR, Kuhn B, Muller D, Schmidt E, Reineke W (2002). "Degradation of aromatics and chloroaromatics by Pseudomonas sp. strain B13: purification and characterization of 3-oxoadipate:succinyl-coenzyme A (CoA) transferase and 3-oxoadipyl-CoA thiolase." J Bacteriol 184(1);207-15. PMID: 11741862

Latendresse13: Latendresse M. (2013). "Computing Gibbs Free Energy of Compounds and Reactions in MetaCyc."

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Please cite the following article in publications resulting from the use of MetaCyc: Caspi et al, Nucleic Acids Research 42:D459-D471 2014
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