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> Main
CHEBI:79311 - glucoraphanin
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ChEBI Name
glucoraphanin
ChEBI ID
CHEBI:79311
Definition
A thia-glucosinolic acid that is glucoerucin in which the sulfur atom of the methyl thioether group has been oxidised to the corresponding sulfoxide.
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This entity has been manually annotated by the ChEBI Team.
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Read full article at Wikipedia
Formula
C12H23NO10S3
Net Charge
0
Average Mass
437.510
Monoisotopic Mass
437.04841
InChI
InChI=1S/C12H23NO10S3/c1-
25(18)
5-
3-
2-
4-
8(13-
23-
26(19,20)
21)
24-
12-
11(17)
10(16)
9(15)
7(6-
14)
22-
12/h7,9-
12,14-
17H,2-
6H2,1H3,(H,19,20,21)
/b13-
8-
/t7-
,9-
,10+,11-
,12+,25?/m1/s1
InChIKey
GMMLNKINDDUDCF-BYNGITTOSA-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)/CCCCS(C)=O
Metabolite of Species
Details
Brassica oleracea
var.
italica
(NCBI:txid36774)
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
glucoraphanin (
CHEBI:79311
)
has functional parent
glucoerucin (
CHEBI:79325
)
glucoraphanin (
CHEBI:79311
)
is a
sulfoxide (
CHEBI:22063
)
glucoraphanin (
CHEBI:79311
)
is a
thia-alkylglucosinolic acid (
CHEBI:79322
)
glucoraphanin (
CHEBI:79311
)
is conjugate acid of
glucoraphanin(1−) (
CHEBI:5415
)
Incoming
glucoraphanin(1−) (
CHEBI:5415
)
is conjugate base of
glucoraphanin (
CHEBI:79311
)
IUPAC Name
1-
S
-
[(1
Z
)-
5-
(methylsulfinyl)-
N
-
(sulfooxy)pentanimidoyl]-
1-
thio-
β-
D
-
glucopyranose
Synonym
Source
4-Methylsulfinylbutyl glucosinolate
KEGG COMPOUND
Manual Xrefs
Databases
C00007545
KNApSAcK
C08419
KEGG COMPOUND
Glucoraphanin
Wikipedia
HMDB0038404
HMDB
View more database links
Registry Numbers
Types
Sources
21414-41-5
CAS Registry Number
ChemIDplus
8167699
Reaxys Registry Number
Reaxys
Citations
Types
Sources
23110644
PubMed citation
Europe PMC
24054222
PubMed citation
Europe PMC
24170324
PubMed citation
Europe PMC
Last Modified
18 March 2016