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ChEBI
> Main
CHEBI:75497 - 5-
O
-sinapoylquinic acid
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ChEBI Name
5-
O
-sinapoylquinic acid
ChEBI ID
CHEBI:75497
ChEBI ASCII Name
5-O-sinapoylquinic acid
Definition
A cinnamate ester obtained by formal condensation of the carboxy group of sinapic acid with the 5-hydroxy group of (−)-quinic acid.
Stars
This entity has been manually annotated by the ChEBI Team.
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Formula
C18H22O10
Net Charge
0
Average Mass
398.36130
Monoisotopic Mass
398.12130
InChI
InChI=1S/C18H22O10/c1-
26-
11-
5-
9(6-
12(27-
2)
16(11)
22)
3-
4-
14(20)
28-
13-
8-
18(25,17(23)
24)
7-
10(19)
15(13)
21/h3-
6,10,13,15,19,21-
22,25H,7-
8H2,1-
2H3,(H,23,24)
/b4-
3+/t10-
,13-
,15-
,18+/m1/s1
InChIKey
DTJWTKVKHOJHJK-RVBNATNPSA-N
SMILES
COc1cc(cc(OC)c1O)\C=C\C(=O)O[C@@H]1C[C@@](O)(C[C@@H](O)[C@H]1O)C(O)=O
Roles Classification
Chemical Role
(s):
Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Br
o
nsted base).
(via
oxoacid
)
Biological Role
(s):
metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
5-
O
-sinapoylquinic acid (
CHEBI:75497
)
has functional parent
(−)-quinic acid (
CHEBI:17521
)
5-
O
-sinapoylquinic acid (
CHEBI:75497
)
has functional parent
trans
-sinapic acid (
CHEBI:15714
)
5-
O
-sinapoylquinic acid (
CHEBI:75497
)
has role
metabolite (
CHEBI:25212
)
5-
O
-sinapoylquinic acid (
CHEBI:75497
)
is a
cinnamate ester (
CHEBI:36087
)
5-
O
-sinapoylquinic acid (
CHEBI:75497
)
is a
cyclitol carboxylic acid (
CHEBI:36123
)
IUPAC Name
(1
S
,3
R
,4
R
,5
R
)-
1,3,4-
trihydroxy-
5-
{[(2
E
)-
3-
(4-
hydroxy-
3,5-
dimethoxyphenyl)prop-
2-
enoyl]oxy}cyclohexanecarboxylic acid
Last Modified
21 November 2013