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InChI=1S/CH4O/c1-2/h2H,1H3
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> Main
CHEBI:88343 - 1-caffeoyl-5-feruloylquinic acid
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ChEBI Name
1-caffeoyl-5-feruloylquinic acid
ChEBI ID
CHEBI:88343
Definition
A quinic acid that is (−)-quinic acid acylated at positions 1 and 5 by caffeoyl and feruloyl groups respectively.
Stars
This entity has been manually annotated by the ChEBI Team.
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Formula
C26H26O12
Net Charge
0
Average Mass
530.478
Monoisotopic Mass
530.14243
InChI
InChI=1S/C26H26O12/c1-
36-
20-
11-
15(3-
7-
17(20)
28)
4-
8-
22(31)
37-
21-
13-
26(25(34)
35,12-
19(30)
24(21)
33)
38-
23(32)
9-
5-
14-
2-
6-
16(27)
18(29)
10-
14/h2-
11,19,21,24,27-
30,33H,12-
13H2,1H3,(H,34,35)
/b8-
4+,9-
5+/t19-
,21-
,24+,26-
/m1/s1
InChIKey
DJXURFUTIYZESV-BQYLRUKMSA-N
SMILES
C(=O)
(/C=C/C1=CC=C(O)
C(O)
=C1)
O[C@@]
2(C[C@@H]
(O)
[C@@H]
([C@@H]
(C2)
OC(=O)
/C=C/C3=CC(=C(O)
C=C3)
OC)
O)
C(O)
=O
Metabolite of Species
Details
Phyllanthus niruri
(NCBI:txid296034)
See:
MetaboLights Study
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):
plant metabolite
Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
(via
quinic acid
)
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
1-caffeoyl-5-feruloylquinic acid (
CHEBI:88343
)
has functional parent
(−)-quinic acid (
CHEBI:17521
)
1-caffeoyl-5-feruloylquinic acid (
CHEBI:88343
)
has functional parent
trans
-caffeic acid (
CHEBI:16433
)
1-caffeoyl-5-feruloylquinic acid (
CHEBI:88343
)
has functional parent
ferulic acid (
CHEBI:17620
)
1-caffeoyl-5-feruloylquinic acid (
CHEBI:88343
)
is a
polyphenol (
CHEBI:26195
)
1-caffeoyl-5-feruloylquinic acid (
CHEBI:88343
)
is a
quinic acid (
CHEBI:26493
)
IUPAC Name
(1
R
,3
R
,4
S
,5
R
)-
1-
{[(2
E
)-
3-
(3,4-
dihydroxyphenyl)prop-
2-
enoyl]oxy}-
3,4-
dihydroxy-
5-
{[(2
E
)-
3-
(4-
hydroxy-
3-
methoxyphenyl)prop-
2-
enoyl]oxy}cyclohexane-
1-
carboxylic acid
Synonym
Source
1-
O
-caffeoyl-5-
O
-feruloylquinic acid
ChEBI
Manual Xref
Database
HMDB0041642
HMDB
View more database links
Last Modified
07 June 2016