CHEBI:5395 - glucoalyssin

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ChEBI Name glucoalyssin
ChEBI ID CHEBI:5395
Definition A thia-glucosinolic acid that is glucoberteroin in which the sulfur atom of the methyl thioether group has been oxidised to the corresponding sulfoxide.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C13H25NO10S3
Net Charge 0
Average Mass 451.520
Monoisotopic Mass 451.06406
InChI InChI=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
InChIKey HUCGRJSHMZWRQQ-PWGYDFSISA-N
SMILES [C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS(O)(=O)=O)/CCCCCS(C)=O
Roles Classification
Biological Role(s): plant metabolite
Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
(via glucosinolic acid )
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ChEBI Ontology
Outgoing 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 Sources
5-Methylsulfinylpentyl glucosinolate KEGG COMPOUND
beta-D-Glucopyranose, 1-thio-, 1-(6-(methylsulfinyl)-N-(sulfooxy)hexanimidate) KEGG COMPOUND
Glucoalyssin KEGG COMPOUND
Manual Xrefs Databases
C00007345 KNApSAcK
C08400 KEGG COMPOUND
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Registry Number Type Source
499-37-6 CAS Registry Number KEGG COMPOUND
Last Modified
18 October 2019