Metabolic Modeling Tutorial
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Metabolic Modeling Tutorial
early discounted registration
ends Feb 21th, 2015
Metabolic Modeling Tutorial
early discounted registration
ends Feb 21th, 2015
Metabolic Modeling Tutorial
early discounted registration
ends Feb 21th, 2015
Metabolic Modeling Tutorial
early discounted registration
ends Feb 21th, 2015
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MetaCyc Compound: orthanilate

Synonyms: 2-aminobenzenesulfonate, 2-aminobenzenesulfonic acid

Superclasses: an organosulfur compound an organosulfonate

Chemical Formula: C6H6NO3S

Molecular Weight: 172.18 Daltons

Monoisotopic Molecular Weight: 173.0146637862 Daltons

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

InChIKey: InChIKey=ZMCHBSMFKQYNKA-UHFFFAOYSA-M

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+


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 Sat Feb 28, 2015, biocyc12.