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CHEBI:5395 - glucoalyssin

ChEBI IDCHEBI:5395
ChEBI Nameglucoalyssin
Stars
DefinitionA thia-glucosinolic acid that is glucoberteroin in which the sulfur atom of the methyl thioether group has been oxidised to the corresponding sulfoxide.
Last Modified18 October 2019
DownloadsMolfile
FormulaC13H25NO10S3
Net Charge0
Average Mass451.541
Monoisotopic Mass451.06406
SMILESCS(=O)CCCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C13H25NO10S3/c1-26(19)6-4-2-3-5-9(14-24-27(20,21)22)25-13-12(18)11(17)10(16)8(7-15)23-13/h8,10-13,15-18H,2-7H2,1H3,(H,20,21,22)/b14-9-/t8-,10-,11+,12-,13+,26?/m1/s1
InChIKeyHUCGRJSHMZWRQQ-PWGYDFSISA-N
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)
glucoalyssin (CHEBI:5395) has functional parent glucoberteroin (CHEBI:79324)
glucoalyssin (CHEBI:5395) has functional parent pentylglucosinolic acid (CHEBI:79340)
glucoalyssin (CHEBI:5395) is a ω-[(methylsulfinyl)alkyl]glucosinolic acid (CHEBI:137260)
IUPAC Name 
1-S-[(1Z)-6-(methylsulfinyl)-N-(sulfonatooxy)hexanimidoyl]-1-thio-β-D-glucopyranose
Synonyms  Source
GlucoalyssinKEGG COMPOUND
beta-D-Glucopyranose, 1-thio-, 1-(6-(methylsulfinyl)-N-(sulfooxy)hexanimidate)KEGG COMPOUND
5-Methylsulfinylpentyl glucosinolateKEGG COMPOUND
Manual XrefsDatabases
C08400KEGG COMPOUND
C00007345KNApSAcK
Registry NumbersSources
CAS:499-37-6KEGG COMPOUND