CHEBI:9162 - sinigrin(1−)

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ChEBI Name sinigrin(1−)
ChEBI ID CHEBI:9162
ChEBI ASCII Name sinigrin(1-)
Definition An alkenylglucosinolate that is the conjugate base of sinigrin.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C10H16NO9S2
Net Charge -1
Average Mass 358.368
Monoisotopic Mass 358.02720
InChI InChI=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
InChIKey PHZOWSSBXJXFOR-GLVDENFASA-M
SMILES [C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS([O-])(=O)=O)/CC=C
Metabolite of Species Details
Brassica oleracea (NCBI:txid3712) See: PubMed
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 glucosinolate )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing sinigrin(1−) (CHEBI:9162) is a alkenylglucosinolate (CHEBI:36451)
sinigrin(1−) (CHEBI:9162) is conjugate base of sinigrin (CHEBI:79317)
Incoming 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 Sources
1-S-[N-(sulfonatooxy)but-3-enimidoyl]-1-thio-β-D-glucopyranose IUPAC
allylglucosinolate ChEBI
Sinigrin KEGG COMPOUND
sinigrin anion ChEBI
Manual Xref Database
C08427 KEGG COMPOUND
View more database links
Registry Numbers Types Sources
1407048 Reaxys Registry Number Reaxys
1407048 Beilstein Registry Number Beilstein
3952-98-5 CAS Registry Number KEGG COMPOUND
Last Modified
11 March 2016