MetaCyc Compound: 2-benzoyloxy-3-butenylglucosinolate

Chemical Formula: C18H22NO11S2

Molecular Weight: 492.49 Daltons

Monoisotopic Molecular Weight: 493.0712519666 Daltons

2-benzoyloxy-3-butenylglucosinolate compound structure

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


Unification Links: PubChem:90657992

Standard Gibbs Free Energy of Change Formation (ΔfG in kcal/mol): -67.13744Inferred 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

Created 30-Apr-2010 by Zhang P, TAIR


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

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Please cite the following article in publications resulting from the use of MetaCyc: Caspi et al, Nucleic Acids Research 42:D459-D471 2014
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