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MetaCyc Compound: 5-chlorosalicylate

Superclasses: an aromatic compound a chloroaromatic compound
an organohalogen compound an organochlorine compound a chloroaromatic compound

Chemical Formula: C7H4O3Cl

Molecular Weight: 171.56 Daltons

Monoisotopic Molecular Weight: 171.99272173679998 Daltons

5-chlorosalicylate compound structure

SMILES: C(C1(C=C(Cl)C=CC=1O))([O-])=O

InChI: InChI=1S/C7H5ClO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)/p-1

InChIKey: InChIKey=NKBASRXWGAGQDP-UHFFFAOYSA-M

Unification Links: ChEBI:59131 , ChemSpider:5324206 , PubChem:54706660

Standard Gibbs Free Energy of Change Formation (ΔfG in kcal/mol): -57.117573 Inferred by computational analysis [Latendresse13]

Reactions known to consume the compound:

chlorosalicylate degradation :
5-chlorosalicylate + NADH + 2 H+ + oxygen → 4-chlorocatechol + CO2 + NAD+ + H2O

In Reactions of unknown directionality:

Not in pathways:
RH + chloride + hydrogen peroxide + H+ = RCl + 2 H2O
an organic molecule + hypochlorous acid = an organochlorine compound + H2O

This compound has been characterized as an alternative substrate of the following enzymes: 4-chlorosalicylate 1-hydroxylase , 5-nitrosalicylate 1,2-dioxygenase


References

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 19.0 on Thu Jul 2, 2015, biocyc12.