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CHEBI:5400 - glucocheirolin

ChEBI IDCHEBI:5400
ChEBI Nameglucocheirolin
Stars
Last Modified3 August 2014
DownloadsMolfile
FormulaC11H20NO11S3
Net Charge-1
Average Mass438.478
Monoisotopic Mass438.02040
SMILESCS(=O)(=O)CCCC(=NOS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C11H21NO11S3/c1-25(17,18)4-2-3-7(12-23-26(19,20)21)24-11-10(16)9(15)8(14)6(5-13)22-11/h6,8-11,13-16H,2-5H2,1H3,(H,19,20,21)/p-1/t6-,8-,9+,10-,11+/m1/s1
InChIKeyOFKKQTQFWWIRBD-ZHVGPZTNSA-M
ChEBI Ontology
Outgoing Relation(s)
glucocheirolin (CHEBI:5400) has functional parent propylglucosinolate (CHEBI:36446)
glucocheirolin (CHEBI:5400) is a sulfone (CHEBI:35850)
IUPAC Name 
1-S-[4-(methylsulfonyl)-N-(sulfonatooxy)butanimidoyl]-1-thio-β-D-glucopyranose
Synonyms  Source
GlucocheirolinKEGG COMPOUND
4-methylsulfonylbutylglucosinolateChEBI
3-Methylsufonylpropyl glucosinolateKEGG COMPOUND
Manual XrefsDatabases
C08405KEGG COMPOUND
C00001466KNApSAcK
Registry NumbersSources
Beilstein:5664221Beilstein
CAS:15592-36-6KEGG COMPOUND