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
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MetaCyc Compound: allicin

Synonyms: diallyl thiosulfinate, DADSO, diallyldisulfid-S-oxid, S-Allyl acrylo-1-sulphinothioate, allylthiosulphinic acid allyl ester

Superclasses: an organosulfur compound

Chemical Formula: C6H10OS2

Molecular Weight: 162.26 Daltons

Monoisotopic Molecular Weight: 162.0173063231 Daltons

SMILES: C=CCSS(CC=C)=O

InChI: InChI=1S/C6H10OS2/c1-3-5-8-9(7)6-4-2/h3-4H,1-2,5-6H2

InChIKey: InChIKey=JDLKFOPOAOFWQN-UHFFFAOYSA-N

Unification Links: ChEBI:28411 , ChemSpider:58548 , HMDB:HMDB33963 , KEGG:C07600 , PubChem:65036

Standard Gibbs Free Energy of Change Formation (ΔfG in kcal/mol): 118.181206 Inferred by computational analysis [Latendresse13]

Reactions known to consume the compound:

alliin degradation :
allicin → thioacrolein + allylsulfenate

Reactions known to produce the compound:

alliin degradation :
2 allylsulfenate → allicin + H2O


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 Mon Nov 24, 2014, biocyc13.