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ChEBI
> Main
CHEBI:75499 - 3-
p
-coumaroylquinic acid
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ChEBI Name
3-
p
-coumaroylquinic acid
ChEBI ID
CHEBI:75499
ChEBI ASCII Name
3-p-coumaroylquinic acid
Definition
A cinnamate ester obtained by formal condensation of the carboxy group of 4-coumaric acid with the 3-hydroxy group of quinic acid.
Stars
This entity has been manually annotated by the ChEBI Team.
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Formula
C16H18O8
Net Charge
0
Average Mass
338.30930
Monoisotopic Mass
338.10017
InChI
InChI=1S/C16H18O8/c17-
10-
4-
1-
9(2-
5-
10)
3-
6-
13(19)
24-
12-
8-
16(23,15(21)
22)
7-
11(18)
14(12)
20/h1-
6,11-
12,14,17-
18,20,23H,7-
8H2,(H,21,22)
/t11-
,12-
,14+,16-
/m1/s1
InChIKey
BMRSEYFENKXDIS-UNIGVISCSA-N
SMILES
[H]C(=Cc1ccc(O)cc1)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
3-
p
-coumaroylquinic acid (
CHEBI:75499
)
has functional parent
(−)-quinic acid (
CHEBI:17521
)
3-
p
-coumaroylquinic acid (
CHEBI:75499
)
has functional parent
4-coumaric acid (
CHEBI:36090
)
3-
p
-coumaroylquinic acid (
CHEBI:75499
)
has role
metabolite (
CHEBI:25212
)
3-
p
-coumaroylquinic acid (
CHEBI:75499
)
is a
cinnamate ester (
CHEBI:36087
)
3-
p
-coumaroylquinic acid (
CHEBI:75499
)
is a
cyclitol carboxylic acid (
CHEBI:36123
)
IUPAC Name
(1
R
,3
R
,4
S
,5
R
)-
1,3,4-
trihydroxy-
5-
{[3-
(4-
hydroxyphenyl)prop-
2-
enoyl]oxy}cyclohexanecarboxylic acid
Registry Number
Type
Source
2706507
Reaxys Registry Number
Reaxys
Last Modified
21 November 2013