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InChI=1S/CH4O/c1-2/h2H,1H3
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> Main
CHEBI:57644 - chlorogenate
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ChEBI Name
chlorogenate
ChEBI ID
CHEBI:57644
Definition
A monocarboxylic acid anion that is the conjugate base of chlorogenic acid; major species at pH 7.3.
Stars
This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs
CHEBI:23144
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Formula
C16H17O9
Net Charge
-1
Average Mass
353.30080
Monoisotopic Mass
353.08781
InChI
InChI=1S/C16H18O9/c17-
9-
3-
1-
8(5-
10(9)
18)
2-
4-
13(20)
25-
12-
7-
16(24,15(22)
23)
6-
11(19)
14(12)
21/h1-
5,11-
12,14,17-
19,21,24H,6-
7H2,(H,22,23)
/p-
1/b4-
2+/t11-
,12-
,14-
,16+/m1/s1
InChIKey
CWVRJTMFETXNAD-JUHZACGLSA-M
SMILES
O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@@H]1O)C([O-])=O
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
chlorogenate (
CHEBI:57644
)
has functional parent
(−)-quinate (
CHEBI:29751
)
chlorogenate (
CHEBI:57644
)
has role
plant metabolite (
CHEBI:76924
)
chlorogenate (
CHEBI:57644
)
is a
monocarboxylic acid anion (
CHEBI:35757
)
chlorogenate (
CHEBI:57644
)
is conjugate base of
chlorogenic acid (
CHEBI:16112
)
Incoming
chlorogenic acid (
CHEBI:16112
)
is conjugate acid of
chlorogenate (
CHEBI:57644
)
IUPAC Name
(1
S
,3
R
,4
R
,5
R
)-
3-
[3-
(3,4-
dihydroxyphenyl)prop-
2-
enoyloxy]-
1,4,5-
trihydroxycyclohexanecarboxylate
Synonyms
Sources
chlorogenate
UniProt
chlorogenate anion
ChEBI
Registry Number
Type
Source
6097142
Beilstein Registry Number
Beilstein
Last Modified
13 November 2017