EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:36447 - isobutylglucosinolate

ChEBI IDCHEBI:36447
ChEBI Nameisobutylglucosinolate
Stars
DefinitionAn alkylglucosinolate that is the conjugate base of isobutylglucosinolic acid.
Last Modified11 March 2016
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC11H20NO9S2
Net Charge-1
Average Mass374.413
Monoisotopic Mass374.05850
SMILESCC(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/C11H21NO9S2/c1-5(2)3-7(12-21-23(17,18)19)22-11-10(16)9(15)8(14)6(4-13)20-11/h5-6,8-11,13-16H,3-4H2,1-2H3,(H,17,18,19)/p-1/b12-7-/t6-,8-,9+,10-,11+/m1/s1
InChIKeySKLKAEFXBVWMJP-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)
isobutylglucosinolate (CHEBI:36447) is a alkylglucosinolate (CHEBI:36445)
isobutylglucosinolate (CHEBI:36447) is conjugate base of isobutylglucosinolic acid (CHEBI:79338)
Incoming Relation(s)
glucoconringiin(1−) (CHEBI:5403) has functional parent isobutylglucosinolate (CHEBI:36447)
isobutylglucosinolic acid (CHEBI:79338) is conjugate acid of isobutylglucosinolate (CHEBI:36447)
IUPAC Name 
1-S-[(1S)-3-methyl-N-(sulfonatooxy)butanimidoyl]-1-thio-β-D-glucopyranose
Synonym  Source
2-methylpropylglucosinolateChEBI