MetaCyc Compound: orthanilate

Synonyms: 2-aminobenzenesulfonate, 2-aminobenzenesulfonic acid

Superclasses: an organosulfur compound a sulfonate

Chemical Formula: C6H6NO3S

Molecular Weight: 172.18 Daltons

Monoisotopic Molecular Weight: 173.0146637862 Daltons

orthanilate compound structure

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

InChI: InChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10)/p-1


Unification Links: ChEBI:15942 , ChemSpider:4573818 , KEGG:C06333 , NCI:147 , PubChem:5460186

Standard Gibbs Free Energy of Change Formation (ΔfG in kcal/mol): -1.425342 Inferred by computational analysis [Latendresse13]

Reactions known to consume the compound:

orthanilate degradation :
orthanilate + NADH + oxygen + 2 H+ → 3-sulfocatechol + ammonium + NAD+


Latendresse13: Latendresse M. (2013). "Computing Gibbs Free Energy of Compounds and Reactions in MetaCyc."

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Please cite the following article in publications resulting from the use of MetaCyc: Caspi et al, Nucleic Acids Research 42:D459-D471 2014
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