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CHEBI:86332 - 1,3-dicaffeoylquinate
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ChEBI Name
1,3-dicaffeoylquinate
ChEBI ID
CHEBI:86332
Definition
A quinate that is the conjugate base of 1,3-dicaffeoylquinic acid.
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This entity has been manually annotated by the ChEBI Team.
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Formula
C25H23O12
Net Charge
-1
Average Mass
515.44350
Monoisotopic Mass
515.11950
InChI
InChI=1S/C25H24O12/c26-
15-
5-
1-
13(9-
17(15)
28)
3-
7-
21(31)
36-
20-
12-
25(24(34)
35,11-
19(30)
23(20)
33)
37-
22(32)
8-
4-
14-
2-
6-
16(27)
18(29)
10-
14/h1-
10,19-
20,23,26-
30,33H,11-
12H2,(H,34,35)
/p-
1/b7-
3+,8-
4+/t19-
,20-
,23+,25-
/m1/s1
InChIKey
YDDUMTOHNYZQPO-RVXRWRFUSA-M
SMILES
O[C@@H]1C[C@](C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@H]1O)(OC(=O)\C=C\c1ccc(O)c(O)c1)C([O-])=O
Metabolite of Species
Details
Centella asiatica
(NCBI:txid48106)
See:
DOI
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.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
1,3-dicaffeoylquinate (
CHEBI:86332
)
has role
plant metabolite (
CHEBI:76924
)
1,3-dicaffeoylquinate (
CHEBI:86332
)
is a
quinate (
CHEBI:26490
)
1,3-dicaffeoylquinate (
CHEBI:86332
)
is conjugate base of
1,3-dicaffeoylquinic acid (
CHEBI:520
)
Incoming
1,3-dicaffeoylquinic acid (
CHEBI:520
)
is conjugate acid of
1,3-dicaffeoylquinate (
CHEBI:86332
)
IUPAC Name
(1
R
,3
R
,4
S
,5
R
)-
1,3-
bis{[(2
E
)-
3-
(3,4-
dihydroxyphenyl)prop-
2-
enoyl]oxy}-
4,5-
dihydroxycyclohexane-
1-
carboxylate
Last Modified
06 July 2015