CHEBI:169561 - 1,4-Dimethoxyglucobrassicin

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ChEBI Name 1,4-Dimethoxyglucobrassicin
ChEBI ID CHEBI:169561
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C18H24N2O11S2
Net Charge 0
Average Mass 508.510
Monoisotopic Mass 508.08215
InChI InChI=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+
InChIKey OTCXWQPXFQXGTP-CPNJWEJPSA-N
SMILES S(C1OC(C(O)C(O)C1O)CO)\C(=N\OS(O)(=O)=O)\CC=2C3=C(N(OC)C2)C=CC=C3OC
Metabolite of Species Details
Malus domestica (NCBI:txid3750) Found in exocarp (BTO:0000733). of strain Malus x domestica Borkh. cv. Ruixue See: MetaboLights Study
Roles Classification
Biological Role(s): plant metabolite
Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
(via glucosinolate )
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ChEBI Ontology
Outgoing 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 Xrefs Databases
35014339 ChemSpider
HMDB0036986 HMDB
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