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> Main
CHEBI:136943 - 6-sinapoylglucoraphenin
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ChEBI Name
6-sinapoylglucoraphenin
ChEBI ID
CHEBI:136943
Definition
A glucosinolic acid that is glucoraphenin in which the hydroxy hydrogen at position 6 on the glucose fragment has been replaced by a sinapoyl group.
Stars
This entity has been manually annotated by the ChEBI Team.
Supplier Information
ChemicalBook:CB41073797
,
ZINC000001532786
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Formula
C23H31NO13S3
Net Charge
0
Average Mass
625.690
Monoisotopic Mass
625.09575
InChI
InChI=1S/C23H31NO13S3/c1-
34-
14-
10-
13(11-
15(35-
2)
19(14)
26)
7-
8-
18(25)
36-
12-
16-
20(27)
21(28)
22(29)
23(37-
16)
38-
17(24-
40(31,32)
33)
6-
4-
5-
9-
39(3)
30/h5,7-
11,16,20-
23,26-
29H,4,6,12H2,1-
3H3,(H,31,32,33)
/b8-
7+,9-
5?,24-
17-
/t16-
,20-
,21+,22-
,23+,39?/m1/s1
InChIKey
ZNEJWXHAVJTYSO-RUSIJVCESA-N
SMILES
[C@H]
1(O[C@@H]
([C@@H]
(O)
[C@@H]
([C@H]
1O)
O)
COC(\C=C\C2=CC(=C(C(=C2)
OC)
O)
OC)
=O)
S/C(=N\S(O)
(=O)
=O)
/CCC=CS(=O)
C
Metabolite of Species
Details
Arabidopsis thaliana
(NCBI:txid3702)
See:
MetaboLights Study
Arabidopsis thaliana
(NCBI:txid3702)
See:
PubMed
Roles Classification
Biological Role
(s):
Arabidopsis thaliana metabolite
Any plant metabolite that is produced by
Arabidopsis thaliana
.
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
6-sinapoylglucoraphenin (
CHEBI:136943
)
has functional parent
trans
-sinapic acid (
CHEBI:15714
)
6-sinapoylglucoraphenin (
CHEBI:136943
)
has functional parent
glucoraphenin (
CHEBI:79367
)
6-sinapoylglucoraphenin (
CHEBI:136943
)
has role
Arabidopsis thaliana
metabolite (
CHEBI:140602
)
6-sinapoylglucoraphenin (
CHEBI:136943
)
is a
cinnamate ester (
CHEBI:36087
)
6-sinapoylglucoraphenin (
CHEBI:136943
)
is a
glucosinolic acid (
CHEBI:79316
)
6-sinapoylglucoraphenin (
CHEBI:136943
)
is a
sulfoxide (
CHEBI:22063
)
IUPAC Name
6-
O
-
[(2
E
)-
3-
(4-
hydroxy-
3,5-
dimethoxyphenyl)prop-
2-
enoyl]-
1-
S
-
[(1
Z
)-
5-
(methanesulfinyl)-
N
-
sulfopent-
4-
enimidoyl]-
1-
thio-
β-
D
-
glucopyranose
Synonym
Source
6-(
trans
sinapoyl)glucoraphenin
ChEBI
Manual Xrefs
Databases
35014565
ChemSpider
HMDB0038405
HMDB
View more database links
Registry Number
Type
Source
76653-80-0
CAS Registry Number
HMDB
Last Modified
18 April 2018