Metabolic Modeling Tutorial
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Metabolic Modeling Tutorial
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ends Feb 21th, 2015
Metabolic Modeling Tutorial
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ends Feb 21th, 2015
Metabolic Modeling Tutorial
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ends Feb 21th, 2015
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MetaCyc Compound: 4-toluenesulfonate

Synonyms: p-toluenesulfonate, 4-toluenesulphonate, toluene-4-sulfonate

Superclasses: an organosulfur compound an organosulfonate

Chemical Formula: C7H7O3S

Molecular Weight: 171.19 Daltons

Monoisotopic Molecular Weight: 172.0194148131 Daltons

SMILES: CC1(C=CC(=CC=1)S([O-])(=O)=O)

InChI: InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10)/p-1

InChIKey: InChIKey=JOXIMZWYDAKGHI-UHFFFAOYSA-M

Unification Links: CAS:104-15-4 , ChEBI:27023 , ChemSpider:77174 , HMDB:HMDB59933 , KEGG:C06677 , NCI:167068 , PubChem:85570 , UMBBD-Compounds:c0301

Standard Gibbs Free Energy of Change Formation (ΔfG in kcal/mol): 3.1557798 Inferred by computational analysis [Latendresse13]

Reactions known to consume the compound:

4-toluenesulfonate degradation I :
4-toluenesulfonate + NADH + H+ + oxygen → 4-sulfobenzyl alcohol + NAD+ + H2O

4-toluenesulfonate degradation II :
4-toluenesulfonate + NADH + oxygen → sulfite + 4-methylcatechol + 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 Wed Jan 28, 2015, BIOCYC13A.