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CHEBI:5397 - glucobrassicanapin(1−)

ChEBI IDCHEBI:5397
ChEBI Nameglucobrassicanapin(1−)
Stars
ASCII Nameglucobrassicanapin(1-)
DefinitionAn alkenylglucosinolate that is the conjugate base of glucobrassicanapin.
Last Modified11 March 2016
DownloadsMolfile
FormulaC12H20NO9S2
Net Charge-1
Average Mass386.424
Monoisotopic Mass386.05850
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)/p-1/b13-8-/t7-,9-,10+,11-,12+/m1/s1
InChIKeyXMJFVIGTHMOGNZ-AHMUMSBHSA-M
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(1−) (CHEBI:5397) is a alkenylglucosinolate (CHEBI:36451)
glucobrassicanapin(1−) (CHEBI:5397) is conjugate base of glucobrassicanapin (CHEBI:79318)
Incoming Relation(s)
gluconapoleiferin(1−) (CHEBI:5412) has functional parent glucobrassicanapin(1−) (CHEBI:5397)
glucobrassicanapin (CHEBI:79318) is conjugate acid of glucobrassicanapin(1−) (CHEBI:5397)
IUPAC Name 
1-S-[(1Z)-N-(sulfonatooxy)hex-5-enimidoyl]-1-thio-β-D-glucopyranose
Synonyms  Source
pent-4-enylglucosinolateChEBI
4-pentenylglucosinolateChEBI
Manual XrefsDatabases
C08403KEGG COMPOUND
Registry NumbersSources
Reaxys:5161206Reaxys
CAS:19041-10-2KEGG COMPOUND