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CHEBI:169561 - 1,4-Dimethoxyglucobrassicin

Default Structure
ChEBI IDCHEBI:169561
ChEBI Name1,4-Dimethoxyglucobrassicin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC18H24N2O11S2
Net Charge0
Average Mass508.527
Monoisotopic Mass508.08215
SMILESCOc1cccc2c1c(C/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O)cn2OC
InChIInChI=1S/C18H24N2O11S2/c1-28-11-5-3-4-10-14(11)9(7-20(10)29-2)6-13(19-31-33(25,26)27)32-18-17(24)16(23)15(22)12(8-21)30-18/h3-5,7,12,15-18,21-24H,6,8H2,1-2H3,(H,25,26,27)/b19-13+
InChIKeyOTCXWQPXFQXGTP-CPNJWEJPSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
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)
1,4-Dimethoxyglucobrassicin (CHEBI:169561) is a alkylglucosinolate (CHEBI:36445)
IUPAC Name 
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-2-(1,4-dimethoxyindol-3-yl)-N-sulooxyethanimidothioate
Manual XrefsDatabases
35014339ChemSpider
HMDB0036986HMDB