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CHEBI:79319 - gluconapin

ChEBI IDCHEBI:79319
ChEBI Namegluconapin
Stars
DefinitionAn alkenylglucosinolic acid that consists of 1-thio-β-D-glucopyranose having a 5-[(sulfooxy)imino]pent-1-en-5-yl group attached to the anomeric sulfur.
Last Modified21 March 2016
Submitternamrata
DownloadsMolfile
FormulaC11H19NO9S2
Net Charge0
Average Mass373.405
Monoisotopic Mass373.05012
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)/b12-7-/t6-,8-,9+,10-,11+/m1/s1
InChIKeyPLYQBXHVYUJNQB-IIPHORNXSA-N
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 (CHEBI:79319) is a alkenylglucosinolic acid (CHEBI:79315)
gluconapin (CHEBI:79319) is conjugate acid of gluconapin(1−) (CHEBI:5411)
Incoming Relation(s)
glucoraphenin (CHEBI:79367) has functional parent gluconapin (CHEBI:79319)
ξ-progoitrin (CHEBI:79350) has functional parent gluconapin (CHEBI:79319)
gluconapin(1−) (CHEBI:5411) is conjugate base of gluconapin (CHEBI:79319)
IUPAC Name 
1-S-[(1Z)-N-(sulfooxy)pent-4-enimidoyl]-1-thio-β-D-glucopyranose
Synonym  Source
3-ButenylglucosinolateKEGG COMPOUND
Manual XrefsDatabases
C08415KEGG COMPOUND
HMDB0038427HMDB
C00007586KNApSAcK
Registry NumbersSources
Reaxys:1404977Reaxys
CAS:19041-09-9ChemIDplus
CAS:19041-09-9KEGG COMPOUND
Citations