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CHEBI:79338 - isobutylglucosinolic acid

ChEBI IDCHEBI:79338
ChEBI Nameisobutylglucosinolic acid
Stars
DefinitionAn alkylglucosinolic acid that consists of 1-thio-β-D-glucopyranose attached to a 3-methyl-N-(sulfooxy)butanimidoyl group at the anomeric sulfur.
Last Modified11 March 2016
Submitternamrata
DownloadsMolfile
FormulaC11H21NO9S2
Net Charge0
Average Mass375.421
Monoisotopic Mass375.06577
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)/b12-7-/t6-,8-,9+,10-,11+/m1/s1
InChIKeySKLKAEFXBVWMJP-IIPHORNXSA-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)
isobutylglucosinolic acid (CHEBI:79338) is a alkylglucosinolic acid (CHEBI:79327)
isobutylglucosinolic acid (CHEBI:79338) is conjugate acid of isobutylglucosinolate (CHEBI:36447)
Incoming Relation(s)
glucoconringiin (CHEBI:79363) has functional parent isobutylglucosinolic acid (CHEBI:79338)
isobutylglucosinolate (CHEBI:36447) is conjugate base of isobutylglucosinolic acid (CHEBI:79338)
IUPAC Name 
1-S-[(1Z)-3-methyl-N-(sulfooxy)butanimidoyl]-1-thio-β-D-glucopyranose
Synonym  Source
Isobutyl glucosinolateKEGG COMPOUND
Manual XrefsDatabases
C17256KEGG COMPOUND