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InChI=1S/CH4O/c1-2/h2H,1H3
,
caffeine
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> Main
CHEBI:16166 - 2-caffeoylisocitric acid
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ChEBI Name
2-caffeoylisocitric acid
ChEBI ID
CHEBI:16166
Definition
The 2-caffeoyl derivative of isocitric acid.
Stars
This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs
CHEBI:11533, CHEBI:1031, CHEBI:19489
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Formula
C15H14O10
Net Charge
0
Average Mass
354.26570
Monoisotopic Mass
354.05870
InChI
InChI=1S/C15H14O10/c16-
9-
3-
1-
7(5-
10(9)
17)
2-
4-
12(20)
25-
13(15(23)
24)
8(14(21)
22)
6-
11(18)
19/h1-
5,8,13,16-
17H,6H2,(H,18,19)
(H,21,22)
(H,23,24)
/b4-
2-
InChIKey
KYSQDMNDMYECNZ-RQOWECAXSA-N
SMILES
OC(=O)CC(C(OC(=O)\C=C/c1ccc(O)c(O)c1)C(O)=O)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
)
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
2-caffeoylisocitric acid (
CHEBI:16166
)
has functional parent
isocitric acid (
CHEBI:30887
)
2-caffeoylisocitric acid (
CHEBI:16166
)
is a
tricarboxylic acid (
CHEBI:27093
)
2-caffeoylisocitric acid (
CHEBI:16166
)
is conjugate acid of
2-caffeoylisocitrate(3−) (
CHEBI:57663
)
Incoming
2-caffeoylisocitrate(3−) (
CHEBI:57663
)
is conjugate base of
2-caffeoylisocitric acid (
CHEBI:16166
)
IUPAC Name
1-{[(2
Z
)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}propane-1,2,3-tricarboxylic acid
Synonyms
Sources
(E)-Caffeoylisocitrate
KEGG COMPOUND
2-Caffeoylisocitrate
KEGG COMPOUND
Manual Xref
Database
C02927
KEGG COMPOUND
View more database links
Last Modified
04 August 2014