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CHEBI:191676 - 6-(Methylsulfonyl)hexyl glucosinolate

ChEBI IDCHEBI:191676
ChEBI Name6-(Methylsulfonyl)hexyl glucosinolate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC14H27NO11S3
Net Charge0
Average Mass481.567
Monoisotopic Mass481.07462
SMILESCS(=O)(=O)CCCCCC/C(=N\OS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C14H27NO11S3/c1-28(20,21)7-5-3-2-4-6-10(15-26-29(22,23)24)27-14-13(19)12(18)11(17)9(8-16)25-14/h9,11-14,16-19H,2-8H2,1H3,(H,22,23,24)/b15-10+
InChIKeyILRMEXURGOFHMQ-XNTDXEJSSA-N
Species of MetaboliteComponentSourceComments
Solanum tuberosum (ncbitaxon:4113) leaf (BTO:0000713) MetaboLights (MTBLS4365)
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)
6-(Methylsulfonyl)hexyl glucosinolate (CHEBI:191676) is a alkylglucosinolate (CHEBI:36445)
IUPAC Name 
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-7-methylsulonyl-N-sulooxyheptanimidothioate
Manual XrefsDatabases
HMDB0038411HMDB
35014569ChemSpider