CHEBI:5405 - glucoerysolin

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name glucoerysolin
ChEBI ID CHEBI:5405
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C12H22NO11S3
Net Charge -1
Average Mass 452.50122
Monoisotopic Mass 452.03605
InChI InChI=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
InChIKey WJMGSLJQEIYHOF-URYVQPGZSA-M
SMILES CS(=O)(=O)CCCCC(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=NOS([O-])(=O)=O
ChEBI Ontology
Outgoing 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 Sources
4-Methylsulfonylbutyl glucosinolate KEGG COMPOUND
4-methylsulfonylbutylglucosinolate ChEBI
Glucoerysolin KEGG COMPOUND
Glucopyranose, 1-thio-, 1-(5-(methylsulfonyl)valerohydroximate) NO-(hydrogen sulfate), monopotassium salt, beta-D- KEGG COMPOUND
Manual Xrefs Databases
C00001471 KNApSAcK
C08410 KEGG COMPOUND
View more database links
Registry Numbers Types Sources
22149-26-4 CAS Registry Number KEGG COMPOUND
74542-16-8 CAS Registry Number KEGG COMPOUND
Last Modified
04 August 2014