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CHEBI:190725 - 4-(Methylsulfinyl)but-3-enylglucosinolate

Default Structure
ChEBI IDCHEBI:190725
ChEBI Name4-(Methylsulfinyl)but-3-enylglucosinolate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC12H21NO10S3
Net Charge0
Average Mass435.498
Monoisotopic Mass435.03276
SMILESCS(=O)/C=C/CC/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C12H21NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h3,5,7,9-12,14-17H,2,4,6H2,1H3,(H,19,20,21)/b5-3+,13-8+
InChIKeyZFLXCZJBYSPSKU-WOXYBUCVSA-N
Species of MetaboliteComponentSourceComments
Oreochromis niloticus (ncbitaxon:8128) serum (BTO:0001239) MetaboLights (MTBLS4262)
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)
4-(Methylsulfinyl)but-3-enylglucosinolate (CHEBI:190725) is a alkylglucosinolate (CHEBI:36445)
IUPAC Name 
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E,1E)-5-methylsulinyl-N-sulooxypent-4-enimidothioate