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CHEBI:5411 - gluconapin(1−)

ChEBI IDCHEBI:5411
ChEBI Namegluconapin(1−)
Stars
ASCII Namegluconapin(1-)
DefinitionAn alkenylglucosinolate that is the conjugate base of gluconapin.
Last Modified11 June 2019
DownloadsMolfile
FormulaC11H18NO9S2
Net Charge-1
Average Mass372.397
Monoisotopic Mass372.04285
SMILESC=CCC/C(=N/OS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C11H19NO9S2/c1-2-3-4-7(12-21-23(17,18)19)22-11-10(16)9(15)8(14)6(5-13)20-11/h2,6,8-11,13-16H,1,3-5H2,(H,17,18,19)/p-1/b12-7-/t6-,8-,9+,10-,11+/m1/s1
InChIKeyPLYQBXHVYUJNQB-IIPHORNXSA-M
Species of MetaboliteComponentSourceComments
Brassica rapa (ncbitaxon:3711) - PubMed (23001436)
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)
gluconapin(1−) (CHEBI:5411) is a alkenylglucosinolate (CHEBI:36451)
gluconapin(1−) (CHEBI:5411) is conjugate base of gluconapin (CHEBI:79319)
Incoming Relation(s)
glucoraphenin(1−) (CHEBI:5416) has functional parent gluconapin(1−) (CHEBI:5411)
ξ-progoitrin(1−) (CHEBI:47798) has functional parent gluconapin(1−) (CHEBI:5411)
gluconapin (CHEBI:79319) is conjugate acid of gluconapin(1−) (CHEBI:5411)
IUPAC Name 
1-S-[(1Z)-N-(sulfonatooxy)pent-4-enimidoyl]-1-thio-β-D-glucopyranose
Synonyms  Source
GluconapinKEGG COMPOUND
but-3-enylglucosinolateChEBI
3-butenylglucosinolateChEBI
UniProt Name  Source
gluconapinUniProt
Manual XrefsDatabases
C08415KEGG COMPOUND
Registry NumbersSources
CAS:19041-09-9KEGG COMPOUND