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CHEBI:36448 - butylglucosinolate

ChEBI IDCHEBI:36448
ChEBI Namebutylglucosinolate
Stars
DefinitionAn alkylglucosinolate that is the conjugate base of butylglucosinolic acid.
Last Modified11 March 2016
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC11H20NO9S2
Net Charge-1
Average Mass374.413
Monoisotopic Mass374.05850
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)/p-1/b12-7-/t6-,8-,9+,10-,11+/m1/s1
InChIKeySYVVJZLOTVDBCP-IIPHORNXSA-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)
butylglucosinolate (CHEBI:36448) is a alkylglucosinolate (CHEBI:36445)
butylglucosinolate (CHEBI:36448) is conjugate base of butylglucosinolic acid (CHEBI:79336)
Incoming Relation(s)
glucoerucin(1−) (CHEBI:5404) has functional parent butylglucosinolate (CHEBI:36448)
glucoerysolin (CHEBI:5405) has functional parent butylglucosinolate (CHEBI:36448)
glucoraphanin(1−) (CHEBI:5415) has functional parent butylglucosinolate (CHEBI:36448)
butylglucosinolic acid (CHEBI:79336) is conjugate acid of butylglucosinolate (CHEBI:36448)
IUPAC Name 
1-S-[(1Z)-N-(sulfonatooxy)pentanimidoyl]-1-thio-β-D-glucopyranose