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MetaCyc Compound: m-nitrobenzenesulfonate

Superclasses: a nitrohydrocarbon a C-nitro compound an oxidized nitroaromatic compound
a nitrohydrocarbon a C-nitro compound
an aromatic compound an oxidized nitroaromatic compound
an organosulfur compound a sulfonate

Chemical Formula: C6H4NO5S

Molecular Weight: 202.16 Daltons

Monoisotopic Molecular Weight: 203.9966679983 Daltons

m-nitrobenzenesulfonate compound structure

SMILES: C1(C=C([N+](=O)[O-])C=C(C=1)S([O-])(=O)=O)

InChI: InChI=1S/C6H5NO5S/c8-7(9)5-2-1-3-6(4-5)13(10,11)12/h1-4H,(H,10,11,12)/p-1

InChIKey: InChIKey=ONMOULMPIIOVTQ-UHFFFAOYSA-M

Unification Links: ChemSpider:3130106 , PubChem:3906961

Standard Gibbs Free Energy of Change Formation (ΔfG in kcal/mol): -89.60758 Inferred by computational analysis [Latendresse13]

Reactions known to consume the compound:

Not in pathways:
an oxidized nitroaromatic compound + NAD(P)H → a reduced nitroaromatic compound + NAD(P)+

In Reactions of unknown directionality:

Not in pathways:
an oxidized nitroaromatic compound + NADPH = a reduced nitroaromatic compound + NADP+


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 Sun May 24, 2015, biocyc13.