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Metabolic Modeling Tutorial
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MetaCyc Compound: 5-chloro-4-oxopentanoate

Chemical Formula: C5H6O3Cl

Molecular Weight: 149.55 Daltons

Monoisotopic Molecular Weight: 150.00837180099998 Daltons

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

InChI: InChI=1S/C5H7ClO3/c6-3-4(7)1-2-5(8)9/h1-3H2,(H,8,9)/p-1

InChIKey: InChIKey=NDODXPYZKSROJQ-UHFFFAOYSA-M

Unification Links: PubChem:25240959

Standard Gibbs Free Energy of Change Formation (ΔfG in kcal/mol): -57.025333 Inferred by computational analysis [Latendresse13]

Enzymes inhibited by 5-chloro-4-oxopentanoate, sorted by the type of inhibition, are:

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


References

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."


Report Errors or Provide Feedback
Please cite the following article in publications resulting from the use of MetaCyc: Caspi et al, Nucleic Acids Research 42:D459-D471 2014
Page generated by SRI International Pathway Tools version 18.5 on Thu Jan 29, 2015, biocyc13.