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CHEBI:9162 - sinigrin(1−)

ChEBI IDCHEBI:9162
ChEBI Namesinigrin(1−)
Stars
ASCII Namesinigrin(1-)
DefinitionAn alkenylglucosinolate that is the conjugate base of sinigrin.
Last Modified29 October 2021
DownloadsMolfile
FormulaC10H16NO9S2
Net Charge-1
Average Mass358.370
Monoisotopic Mass358.02720
SMILESC=CC/C(=N/OS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/p-1/b11-6-/t5-,7-,8+,9-,10+/m1/s1
InChIKeyPHZOWSSBXJXFOR-GLVDENFASA-M
Species of MetaboliteComponentSourceComments
Brassica oleracea (ncbitaxon:3712) - PubMed (24128451)
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)
sinigrin(1−) (CHEBI:9162) is a (Z)-glucosinolate(1−) (CHEBI:183098)
sinigrin(1−) (CHEBI:9162) is a alkenylglucosinolate (CHEBI:36451)
sinigrin(1−) (CHEBI:9162) is conjugate base of sinigrin (CHEBI:79317)
Incoming Relation(s)
(Z)-N-(sulfonatooxy)prop-2-enimidothioate (CHEBI:183062) has functional parent sinigrin(1−) (CHEBI:9162)
sinigrin (CHEBI:79317) is conjugate acid of sinigrin(1−) (CHEBI:9162)
IUPAC Name 
1-S-[(1Z)-N-(sulfonatooxy)but-3-enimidoyl]-1-thio-β-D-glucopyranose
Synonyms  Source
SinigrinKEGG COMPOUND
1-S-[N-(sulfonatooxy)but-3-enimidoyl]-1-thio-β-D-glucopyranoseIUPAC
allylglucosinolateChEBI
sinigrin anionChEBI
UniProt Name  Source
sinigrinUniProt
Manual XrefsDatabases
C08427KEGG COMPOUND
Registry NumbersSources
Reaxys:1407048Reaxys
CAS:3952-98-5KEGG COMPOUND