Metabolic Modeling Tutorial
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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: 2-benzoyloxy-3-butenylglucosinolate

Chemical Formula: C18H22NO11S2

Molecular Weight: 492.49 Daltons

Monoisotopic Molecular Weight: 493.0712519666 Daltons

SMILES: C=CC(OC(C1(C=CC=CC=1))=O)CC(=NOS(=O)(=O)[O-])SC2(OC(CO)C(O)C(O)C(O)2)

InChI: InChI=1S/C18H23NO11S2/c1-2-11(28-17(24)10-6-4-3-5-7-10)8-13(19-30-32(25,26)27)31-18-16(23)15(22)14(21)12(9-20)29-18/h2-7,11-12,14-16,18,20-23H,1,8-9H2,(H,25,26,27)/p-1/b19-13+/t11?,12-,14-,15+,16-,18+/m1/s1

InChIKey: InChIKey=NCAVLZAQUKCVIQ-KOUBOPALSA-M

Unification Links: PubChem:46173274

Standard Gibbs Free Energy of Change Formation (ΔfG in kcal/mol): -67.13744 Inferred by computational analysis [Latendresse13]

Reactions known to produce the compound:

glucosinolate biosynthesis from dihomomethionine :
2-hydroxy-3-butenylglucosinolate + benzoyl-CoA → 2-benzoyloxy-3-butenylglucosinolate + coenzyme A

Credits:
Created 30-Apr-2010 by Zhang P , TAIR


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 Sun Nov 23, 2014, biocyc14.