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CHEBI:79335 - 2-methylbutylglucosinolic acid

ChEBI IDCHEBI:79335
ChEBI Name2-methylbutylglucosinolic acid
Stars
DefinitionAn alkylglucosinolic acid that consists of 1-thio-β-D-glucopyranose attached to a 3-methyl-N-(sulfooxy)pentanimidoyl group at the anomeric sulfur.
Last Modified11 March 2016
Submitternamrata
DownloadsMolfile
FormulaC12H23NO9S2
Net Charge0
Average Mass389.448
Monoisotopic Mass389.08142
SMILESCCC(C)C/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C12H23NO9S2/c1-3-6(2)4-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(5-14)21-12/h6-7,9-12,14-17H,3-5H2,1-2H3,(H,18,19,20)/b13-8-/t6?,7-,9-,10+,11-,12+/m1/s1
InChIKeySPOQDEMWLUGCEW-VCAXDSDXSA-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)
2-methylbutylglucosinolic acid (CHEBI:79335) is a alkylglucosinolic acid (CHEBI:79327)
2-methylbutylglucosinolic acid (CHEBI:79335) is conjugate acid of 2-methylbutylglucosinolate (CHEBI:36449)
Incoming Relation(s)
2-methylbutylglucosinolate (CHEBI:36449) is conjugate base of 2-methylbutylglucosinolic acid (CHEBI:79335)
IUPAC Name 
1-S-[(1Z)-3-methyl-N-(sulfooxy)pentanimidoyl]-1-thio-β-D-glucopyranose
Manual XrefsDatabases
C17257KEGG COMPOUND
Registry NumbersSources
Reaxys:1402369Reaxys