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ChEBI
> Main
CHEBI:79325 - glucoerucin
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ChEBI Ontology
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ChEBI Name
glucoerucin
ChEBI ID
CHEBI:79325
Definition
A thia-alkylglucosinolic acid that consists of 1-thio-β-
D
-glucopyranose having a 5-(methylsulfanyl)-
N
-(sulfooxy)pentanimidoyl group attached to the anomeric sulfur.
Stars
This entity has been manually annotated by the ChEBI Team.
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Formula
C12H23NO9S3
Net Charge
0
Average Mass
421.511
Monoisotopic Mass
421.05349
InChI
InChI=1S/C12H23NO9S3/c1-
23-
5-
3-
2-
4-
8(13-
22-
25(18,19)
20)
24-
12-
11(17)
10(16)
9(15)
7(6-
14)
21-
12/h7,9-
12,14-
17H,2-
6H2,1H3,(H,18,19,20)
/b13-
8-
/t7-
,9-
,10+,11-
,12+/m1/s1
InChIKey
GKUMMDFLKGFCKH-AHMUMSBHSA-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)/CCCCSC
Metabolite of Species
Details
Raphanus sativus
(NCBI:txid3726)
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
glucosinolic acid
)
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
glucoerucin (
CHEBI:79325
)
is a
organic sulfide (
CHEBI:16385
)
glucoerucin (
CHEBI:79325
)
is a
thia-alkylglucosinolic acid (
CHEBI:79322
)
glucoerucin (
CHEBI:79325
)
is conjugate acid of
glucoerucin(1−) (
CHEBI:5404
)
Incoming
glucoraphanin (
CHEBI:79311
)
has functional parent
glucoerucin (
CHEBI:79325
)
glucoerucin(1−) (
CHEBI:5404
)
is conjugate base of
glucoerucin (
CHEBI:79325
)
IUPAC Name
1-
S-
[(1
Z
)-
5-
(methylsulfanyl)-
N
-
(sulfooxy)pentanimidoyl]-
1-
thio-
β-
D
-
glucopyranose
Synonym
Source
4-Methylthiobutyl glucosinolate
KEGG COMPOUND
Manual Xrefs
Databases
C00007344
KNApSAcK
C08409
KEGG COMPOUND
HMDB0038403
HMDB
View more database links
Registry Numbers
Types
Sources
21973-56-8
CAS Registry Number
ChemIDplus
53421
Reaxys Registry Number
Reaxys
Citations
Types
Sources
24170324
PubMed citation
Europe PMC
24176362
PubMed citation
Europe PMC
24444907
PubMed citation
Europe PMC
Last Modified
18 March 2016