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CHEBI:36450 - pentylglucosinolate

ChEBI IDCHEBI:36450
ChEBI Namepentylglucosinolate
Stars
DefinitionAn alkylglucosinolate that is the conjugate base of pentylglucosinolic acid.
Last Modified11 March 2016
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC12H22NO9S2
Net Charge-1
Average Mass388.440
Monoisotopic Mass388.07415
SMILESCCCCC/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/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/p-1/b13-8-/t7-,9-,10+,11-,12+/m1/s1
InChIKeyHWFSIYKVSPYQJX-AHMUMSBHSA-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)
pentylglucosinolate (CHEBI:36450) is a alkylglucosinolate (CHEBI:36445)
pentylglucosinolate (CHEBI:36450) is conjugate base of pentylglucosinolic acid (CHEBI:79340)
Incoming Relation(s)
glucoberteroin(1−) (CHEBI:5396) has functional parent pentylglucosinolate (CHEBI:36450)
pentylglucosinolic acid (CHEBI:79340) is conjugate acid of pentylglucosinolate (CHEBI:36450)
IUPAC Name 
1-S-[(1Z)-N-(sulfonatooxy)hexanimidoyl]-1-thio-β-D-glucopyranose