Metabolic Modeling Tutorial
discounted EARLY registration ends Dec 31, 2014
Metabolic Modeling Tutorial
discounted EARLY registration ends Dec 31, 2014
Metabolic Modeling Tutorial
discounted EARLY registration ends Dec 31, 2014
Metabolic Modeling Tutorial
discounted EARLY registration ends Dec 31, 2014
Metabolic Modeling Tutorial
discounted EARLY registration ends Dec 31, 2014
twitter

MetaCyc Compound: allylsulfenate

Synonyms: allylsulfenic acid

Superclasses: an organosulfur compound

Summary:
Two allylsulfenic acid molecules join to form allicin [Shimon07]

Chemical Formula: C3H6OS

Molecular Weight: 90.14 Daltons

Monoisotopic Molecular Weight: 90.0139355047 Daltons

SMILES: C=CCSO

InChI: InChI=1S/C3H6OS/c1-2-3-5-4/h2,4H,1,3H2

InChIKey: InChIKey=WLHNIAVMSNXYHO-UHFFFAOYSA-N

Unification Links: ChemSpider:15261538 , PubChem:14917355

Standard Gibbs Free Energy of Change Formation (ΔfG in kcal/mol): 115.316734 Inferred by computational analysis [Latendresse13]

Reactions known to consume the compound:

alliin degradation :
2 allylsulfenate → allicin + H2O

Reactions known to produce the compound:

alliin degradation :
allicin → thioacrolein + allylsulfenate
alliin → allylsulfenate + 2-aminoprop-2-enoate + H+


References

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

Shimon07: Shimon LJ, Rabinkov A, Shin I, Miron T, Mirelman D, Wilchek M, Frolow F (2007). "Two structures of alliinase from Alliium sativum L.: apo form and ternary complex with aminoacrylate reaction intermediate covalently bound to the PLP cofactor." J Mol Biol 366(2);611-25. PMID: 17174334


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 Mon Nov 24, 2014, biocyc13.