EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:230695 - 3-methylsulfinylpropyl-glucosinolate

ChEBI IDCHEBI:230695
ChEBI Name3-methylsulfinylpropyl-glucosinolate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC11H20NO10S3
Net Charge-1
Average Mass422.479
Monoisotopic Mass422.02548
SMILESCS(=O)CCC/C(=N/OS(=O)(=O)[O-])SC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C11H21NO10S3/c1-24(17)4-2-3-7(12-22-25(18,19)20)23-11-10(16)9(15)8(14)6(5-13)21-11/h6,8-11,13-16H,2-5H2,1H3,(H,18,19,20)/p-1/b12-7-
InChIKeyPHYYADMVYQURSX-GHXNOFRVSA-M
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS9100)
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-methylsulfinylpropyl-glucosinolate (CHEBI:230695) is a alkylglucosinolate (CHEBI:36445)
IUPAC Name 
[(Z)-[4-methylsulinyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulanylbutylidene]amino] sulate