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CHEBI:79336 - butylglucosinolic acid

ChEBI IDCHEBI:79336
ChEBI Namebutylglucosinolic acid
Stars
DefinitionAn alkylglucosinolic acid that consists of 1-thio-β-D-glucopyranose attached to a N-(sulfooxy)pentanimidoyl group at the anomeric sulfur.
Last Modified11 March 2016
Submitternamrata
DownloadsMolfile
FormulaC11H21NO9S2
Net Charge0
Average Mass375.421
Monoisotopic Mass375.06577
SMILESCCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C11H21NO9S2/c1-2-3-4-7(12-21-23(17,18)19)22-11-10(16)9(15)8(14)6(5-13)20-11/h6,8-11,13-16H,2-5H2,1H3,(H,17,18,19)/b12-7-/t6-,8-,9+,10-,11+/m1/s1
InChIKeySYVVJZLOTVDBCP-IIPHORNXSA-N
Roles Classification
Biological Role:
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
ChEBI Ontology
Outgoing Relation(s)
butylglucosinolic acid (CHEBI:79336) is a alkylglucosinolic acid (CHEBI:79327)
butylglucosinolic acid (CHEBI:79336) is conjugate acid of butylglucosinolate (CHEBI:36448)
Incoming Relation(s)
butylglucosinolate (CHEBI:36448) is conjugate base of butylglucosinolic acid (CHEBI:79336)
IUPAC Name 
1-S-[(1Z)-N-(sulfoxy)pentanimidoyl]-1-thio-β-D-glucopyranose
Registry NumbersSources
Reaxys:23133611Reaxys
CAS:35535-42-3ChemIDplus