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MetaCyc Compound: 4-oxaloisocrotonate

Synonyms: γ-oxaloisocrotonate, (4Z)-2-oxohex-4-enedioate

Summary:
This is the keto form of a tautomeric compound. The enol form is (2E,4Z)-2-hydroxymuconate.

Notice that this compound sometimes appear in the literature under the name 4-oxalocrotonate. However, this is incorrect, since crotonate has a trans configuration, while this compound has a cis configuration.

Chemical Formula: C6H4O5

Molecular Weight: 156.1 Daltons

Monoisotopic Molecular Weight: 158.0215233031 Daltons

SMILES: C(=CC(=O)[O-])CC(=O)C(=O)[O-]

InChI: InChI=1S/C6H6O5/c7-4(6(10)11)2-1-3-5(8)9/h1,3H,2H2,(H,8,9)(H,10,11)/p-2/b3-1-

InChIKey: InChIKey=OOEDHTCVMHDXRH-IWQZZHSRSA-L

Unification Links: ChEBI:16967 , ChemSpider:4573760 , KEGG:C03453 , PubChem:5460095

Tautomers: (2E,4Z)-2-hydroxymuconate

Standard Gibbs Free Energy of Change Formation (ΔfG in kcal/mol): -126.63376 Inferred by computational analysis [Latendresse13]

Credits:
Revised 22-Apr-2011 by Caspi R , SRI International


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 18.5 on Wed Mar 4, 2015, biocyc11.