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CHEBI:5413 - gluconasturtiin(1−)

ChEBI IDCHEBI:5413
ChEBI Namegluconasturtiin(1−)
Stars
ASCII Namegluconasturtiin(1-)
DefinitionA aralkylglucosinolate that is the conjugate base of gluconasturtiin.
Last Modified11 March 2016
DownloadsMolfile
FormulaC15H20NO9S2
Net Charge-1
Average Mass422.457
Monoisotopic Mass422.05850
SMILESO=S(=O)([O-])O/N=C(/CCc1ccccc1)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)/p-1/b16-11-/t10-,12-,13+,14-,15+/m1/s1
InChIKeyCKIJIGYDFNXSET-OOMJLXHVSA-M
Species of MetaboliteComponentSourceComments
Brassica oleracea var. italica (ncbitaxon:36774) - PubMed (23513733)
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)
gluconasturtiin(1−) (CHEBI:5413) is a aralkylglucosinolate (CHEBI:36452)
gluconasturtiin(1−) (CHEBI:5413) is conjugate base of gluconasturtiin (CHEBI:79347)
Incoming Relation(s)
gluconasturtiin (CHEBI:79347) is conjugate acid of gluconasturtiin(1−) (CHEBI:5413)
IUPAC Name 
1-S-[(1Z)-3-phenyl-N-(sulfonatooxy)propanimidoyl]-1-thio-β-D-glucopyranose
Synonyms  Source
GluconasturtiinKEGG COMPOUND
2-phenylethylglucosinolateChEBI
phenethylglucosinolateChEBI
Manual XrefsDatabases
C08417KEGG COMPOUND
Registry NumbersSources
Reaxys:3746836Reaxys
CAS:499-30-9KEGG COMPOUND