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ChEBI
> Main
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.
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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
(
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
(
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
-
[(1
Z
)-
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
UniProt
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
29 October 2021