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CHEBI:182639 - [3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-(4-methoxy-1H-indol-3-yl)-N-sulfooxyethanimidothioate

Default Structure
ChEBI IDCHEBI:182639
ChEBI Name[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-(4-methoxy-1H-indol-3-yl)-N-sulfooxyethanimidothioate
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SubmitterMetaboLights
DownloadsMolfile
FormulaC17H22N2O10S2
Net Charge0
Average Mass478.501
Monoisotopic Mass478.07159
SMILESCOc1cccc2ncc(CC(=NOS(=O)(=O)O)SC3OC(CO)C(O)C(O)C3O)c12
InChIInChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)
InChIKeyIIAGSABLXRZUSE-UHFFFAOYSA-N
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)
[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-(4-methoxy-1H-indol-3-yl)-N-sulfooxyethanimidothioate (CHEBI:182639) is a alkylglucosinolate (CHEBI:36445)
IUPAC Name 
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-(4-methoxy-1H-indol-3-yl)-N-sulooxyethanimidothioate
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520588ChemSpider