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ChEBI
> Main
CHEBI:79367 - glucoraphenin
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ChEBI Ontology
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ChEBI Name
glucoraphenin
ChEBI ID
CHEBI:79367
Definition
A glucosinolic acid that consists of 1-thio-β-
D
-glucopyranose attached to a 1-(methylsulfinyl)-5-[(sulfooxy)imino]pent-1-en-5-yl group at the anomeric sulfur.
Stars
This entity has been manually annotated by the ChEBI Team.
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Molfile
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Molfile
Formula
C12H21NO9S3
Net Charge
0
Average Mass
419.495
Monoisotopic Mass
419.03784
InChI
InChI=1S/C12H21NO9S3/c1-
24(18)
5-
3-
2-
4-
8(13-
25(19,20)
21)
23-
12-
11(17)
10(16)
9(15)
7(6-
14)
22-
12/h3,5,7,9-
12,14-
17H,2,4,6H2,1H3,(H,19,20,21)
/b5-
3?,13-
8-
/t7-
,9-
,10+,11-
,12+,24?/m1/s1
InChIKey
HWABDHHTQMTFMW-OOLORDSESA-N
SMILES
[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\S(O)(=O)=O)/CCC=CS(=O)C
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
glucoraphenin (
CHEBI:79367
)
has functional parent
gluconapin (
CHEBI:79319
)
glucoraphenin (
CHEBI:79367
)
is a
glucosinolic acid (
CHEBI:79316
)
glucoraphenin (
CHEBI:79367
)
is a
sulfoxide (
CHEBI:22063
)
glucoraphenin (
CHEBI:79367
)
is conjugate acid of
glucoraphenin(1−) (
CHEBI:5416
)
Incoming
6-sinapoylglucoraphenin (
CHEBI:136943
)
has functional parent
glucoraphenin (
CHEBI:79367
)
glucoraphenin(1−) (
CHEBI:5416
)
is conjugate base of
glucoraphenin (
CHEBI:79367
)
IUPAC Name
1-
S
-
[(1
Z
)-
5-
(methylsulfinyl)-
N
-
(sulfooxy)pent-
4-
enimidoyl]-
1-
thio-
β-
D
-
glucopyranose
Manual Xrefs
Databases
C00001481
KNApSAcK
C08420
KEGG COMPOUND
View more database links
Registry Numbers
Types
Sources
28463-24-3
CAS Registry Number
ChemIDplus
8941049
Reaxys Registry Number
Reaxys
Citations
Types
Sources
17579433
PubMed citation
Europe PMC
24835035
PubMed citation
Europe PMC
Last Modified
18 April 2018