CHEBI:36450 - pentylglucosinolate

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name pentylglucosinolate
ChEBI ID CHEBI:36450
Definition An alkylglucosinolate that is the conjugate base of pentylglucosinolic acid.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C12H22NO9S2
Net Charge -1
Average Mass 388.437
Monoisotopic Mass 388.07415
InChI InChI=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
InChIKey HWFSIYKVSPYQJX-AHMUMSBHSA-M
SMILES [C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS([O-])(=O)=O)/CCCCC
Roles Classification
Biological Role(s): plant metabolite
Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
(via glucosinolate )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing pentylglucosinolate (CHEBI:36450) is a alkylglucosinolate (CHEBI:36445)
pentylglucosinolate (CHEBI:36450) is conjugate base of pentylglucosinolic acid (CHEBI:79340)
Incoming 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
Last Modified
11 March 2016