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MetaCyc Compound: 2-iodobenzoate

Superclasses: 2-halobenzoate
an aromatic compoundan iodoaromatic compound
an organohalogen compounda haloalkanean iodoalkanean iodoaromatic compound
an organohalogen compoundan organoiodine compoundan iodoalkanean iodoaromatic compound

Chemical Formula: C7H4O2I

Molecular Weight: 247.01 Daltons

Monoisotopic Molecular Weight: 247.93342240469997 Daltons

2-iodobenzoate compound structure

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

InChI: InChI=1S/C7H5IO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)/p-1

InChIKey: InChIKey=CJNZAXGUTKBIHP-UHFFFAOYSA-M

Unification Links: ChEBI:59122, ChemSpider:3927132, PubChem:4739928

Standard Gibbs Free Energy of Formation (ΔfG in kcal/mol): 5.7724233Inferred by computational analysis [Latendresse13]

Reactions known to consume the compound:

Not in pathways:
2-iodobenzoate + NADH + H+ + oxygen → catechol + iodide + CO2 + NAD+

Not in pathways:
2-halobenzoate + NADH + oxygen + H+ → catechol + a halide anion + CO2 + NAD+


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 Pathway Tools version 19.5 (software by SRI International) on Thu Feb 11, 2016, biocyc13.