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CHEBI:79318 - glucobrassicanapin

Default Structure
ChEBI IDCHEBI:79318
ChEBI Nameglucobrassicanapin
Stars
DefinitionAn alkenylglucosinolic acid that consists of 1-thio-β-D-glucopyranose having a 6-[(sulfooxy)imino]hex-1-en-6-yl group attached to the anomeric sulfur.
Last Modified11 March 2016
Submitternamrata
DownloadsMolfile
FormulaC12H21NO9S2
Net Charge0
Average Mass387.432
Monoisotopic Mass387.06577
SMILESC=CCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8-/t7-,9-,10+,11-,12+/m1/s1
InChIKeyXMJFVIGTHMOGNZ-AHMUMSBHSA-N
Species of MetaboliteComponentSourceComments
Brassica rapa subsp. pekinensis (ncbitaxon:51351) - PubMed (24868877)
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)
glucobrassicanapin (CHEBI:79318) is a alkenylglucosinolic acid (CHEBI:79315)
glucobrassicanapin (CHEBI:79318) is conjugate acid of glucobrassicanapin(1−) (CHEBI:5397)
Incoming Relation(s)
gluconapoleiferin (CHEBI:79349) has functional parent glucobrassicanapin (CHEBI:79318)
glucobrassicanapin(1−) (CHEBI:5397) is conjugate base of glucobrassicanapin (CHEBI:79318)
IUPAC Name 
1-S-[(1Z)-N-(sulfooxy)hex-5-enimidoyl]-1-thio-β-D-glucopyranose
Synonym  Source
4-Pentenyl glucosinolateKEGG COMPOUND
Manual XrefsDatabases
C00001463KNApSAcK
C08403KEGG COMPOUND
HMDB0038417HMDB
Registry NumbersSources
Reaxys:1440916Reaxys
CAS:19041-10-2ChemIDplus
CAS:19041-10-2KEGG COMPOUND
Citations