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CHEBI:79340 - pentylglucosinolic acid

ChEBI IDCHEBI:79340
ChEBI Namepentylglucosinolic acid
Stars
DefinitionAn alkylglucosinolic acid that has pentyl as the alkyl group.
Last Modified17 March 2016
Submitternamrata
DownloadsMolfile
FormulaC12H23NO9S2
Net Charge0
Average Mass389.448
Monoisotopic Mass389.08142
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)/b13-8-/t7-,9-,10+,11-,12+/m1/s1
InChIKeyHWFSIYKVSPYQJX-AHMUMSBHSA-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)
pentylglucosinolic acid (CHEBI:79340) is a alkylglucosinolic acid (CHEBI:79327)
pentylglucosinolic acid (CHEBI:79340) is conjugate acid of pentylglucosinolate (CHEBI:36450)
Incoming Relation(s)
glucoalyssin (CHEBI:5395) has functional parent pentylglucosinolic acid (CHEBI:79340)
pentylglucosinolate (CHEBI:36450) is conjugate base of pentylglucosinolic acid (CHEBI:79340)
IUPAC Name 
1-S-[(1Z)-N-(sulfooxy)hexanimidoyl]-1-thio-β-D-glucopyranose
Registry NumbersSources
Reaxys:23133612Reaxys