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CHEBI:36449 - 2-methylbutylglucosinolate

ChEBI IDCHEBI:36449
ChEBI Name2-methylbutylglucosinolate
Stars
DefinitionAn alkylglucosinolate that is the conjugate base of 2-methylbutylglucosinolic acid.
Last Modified11 March 2016
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC12H22NO9S2
Net Charge-1
Average Mass388.440
Monoisotopic Mass388.07415
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)/p-1/b13-8-/t6?,7-,9-,10+,11-,12+/m1/s1
InChIKeySPOQDEMWLUGCEW-VCAXDSDXSA-M
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-methylbutylglucosinolate (CHEBI:36449) is a alkylglucosinolate (CHEBI:36445)
2-methylbutylglucosinolate (CHEBI:36449) is conjugate base of 2-methylbutylglucosinolic acid (CHEBI:79335)
Incoming Relation(s)
glucocleomin(1−) (CHEBI:5401) has functional parent 2-methylbutylglucosinolate (CHEBI:36449)
2-methylbutylglucosinolic acid (CHEBI:79335) is conjugate acid of 2-methylbutylglucosinolate (CHEBI:36449)
IUPAC Name 
1-S-[(1Z)-3-methyl-N-(sulfonatooxy)pentanimidoyl]-1-thio-β-D-glucopyranose
Citations