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CHEBI:5405 - glucoerysolin

ChEBI IDCHEBI:5405
ChEBI Nameglucoerysolin
Stars
Last Modified3 August 2014
DownloadsMolfile
FormulaC12H22NO11S3
Net Charge-1
Average Mass452.505
Monoisotopic Mass452.03605
SMILESCS(=O)(=O)CCCCC(=NOS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C12H23NO11S3/c1-26(18,19)5-3-2-4-8(13-24-27(20,21)22)25-12-11(17)10(16)9(15)7(6-14)23-12/h7,9-12,14-17H,2-6H2,1H3,(H,20,21,22)/p-1/t7-,9-,10+,11-,12+/m1/s1
InChIKeyWJMGSLJQEIYHOF-URYVQPGZSA-M
ChEBI Ontology
Outgoing Relation(s)
glucoerysolin (CHEBI:5405) has functional parent butylglucosinolate (CHEBI:36448)
glucoerysolin (CHEBI:5405) is a sulfone (CHEBI:35850)
IUPAC Name 
1-S-[5-(methylsulfonyl)-N-(sulfonatooxy)pentanimidoyl]-1-thio-β-D-glucopyranose
Synonyms  Source
GlucoerysolinKEGG COMPOUND
Glucopyranose, 1-thio-, 1-(5-(methylsulfonyl)valerohydroximate) NO-(hydrogen sulfate), monopotassium salt, beta-D-KEGG COMPOUND
4-methylsulfonylbutylglucosinolateChEBI
4-Methylsulfonylbutyl glucosinolateKEGG COMPOUND
Manual XrefsDatabases
C08410KEGG COMPOUND
C00001471KNApSAcK
Registry NumbersSources
CAS:22149-26-4KEGG COMPOUND
CAS:74542-16-8KEGG COMPOUND