EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:5399 - glucocapparin(1−)

ChEBI IDCHEBI:5399
ChEBI Nameglucocapparin(1−)
Stars
ASCII Nameglucocapparin(1-)
DefinitionAn alkylglucosinolate that is the conjugate base of glucocapparin.
Last Modified11 March 2016
DownloadsMolfile
FormulaC8H14NO9S2
Net Charge-1
Average Mass332.332
Monoisotopic Mass332.01155
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)/p-1/b9-3-/t4-,5-,6+,7-,8+/m1/s1
InChIKeyUBTOEGCOMHAXGV-VECAIYLJSA-M
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(1−) (CHEBI:5399) is a alkylglucosinolate (CHEBI:36445)
glucocapparin(1−) (CHEBI:5399) is conjugate base of glucocapparin (CHEBI:79328)
Incoming Relation(s)
glucocapparin (CHEBI:79328) is conjugate acid of glucocapparin(1−) (CHEBI:5399)
IUPAC Name 
1-S-[(1Z)-N-(sulfonatooxy)ethanimidoyl]-1-thio-β-D-glucopyranose
Synonym  Source
GlucocapparinKEGG COMPOUND
Manual XrefsDatabases
C08404KEGG COMPOUND
Registry NumbersSources
CAS:497-77-8KEGG COMPOUND