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CHEBI:79328 - glucocapparin

ChEBI IDCHEBI:79328
ChEBI Nameglucocapparin
Stars
DefinitionAn alkylglucosinolic acid that consists of 1-thio-β-D-glucopyranose attached to a N-(sulfooxy)ethanimidoyl group at the anomeric sulfur.
Last Modified11 March 2016
Submitternamrata
DownloadsMolfile
FormulaC8H15NO9S2
Net Charge0
Average Mass333.340
Monoisotopic Mass333.01882
SMILESC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C8H15NO9S2/c1-3(9-18-20(14,15)16)19-8-7(13)6(12)5(11)4(2-10)17-8/h4-8,10-13H,2H2,1H3,(H,14,15,16)/b9-3-/t4-,5-,6+,7-,8+/m1/s1
InChIKeyUBTOEGCOMHAXGV-VECAIYLJSA-N
Species of MetaboliteComponentSourceComments
Peritoma arborea (ncbitaxon:171228) - PubMed (24307123)
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)
glucocapparin (CHEBI:79328) is a alkylglucosinolic acid (CHEBI:79327)
glucocapparin (CHEBI:79328) is conjugate acid of glucocapparin(1−) (CHEBI:5399)
Incoming Relation(s)
glucocapparin(1−) (CHEBI:5399) is conjugate base of glucocapparin (CHEBI:79328)
IUPAC Name 
1-S-[(1Z)-N-(sulfooxy)ethanimidoyl]-1-thio-β-D-glucopyranose
Synonym  Source
Methyl glucosinolateKEGG COMPOUND
Manual XrefsDatabases
C08404KEGG COMPOUND
HMDB0038429HMDB
C00001465KNApSAcK
Registry NumbersSources
Reaxys:40997Reaxys
CAS:497-77-8KEGG COMPOUND
Citations