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Examples:
iron*
,
InChI=1S/CH4O/c1-2/h2H,1H3
,
caffeine
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ChEBI
> Main
CHEBI:76075 - (2
S
,3
R
)-
trans
-caftaric acid
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ChEBI Name
(2
S
,3
R
)-
trans
-caftaric acid
ChEBI ID
CHEBI:76075
ChEBI ASCII Name
(2S,3R)-trans-caftaric acid
Definition
A cinnamate ester obtained by formal condensation of the carboxy group of
trans
-caffeic acid with one of the hydroxy groups of
meso
-tartaric acid.
Stars
This entity has been manually annotated by the ChEBI Team.
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Formula
C13H12O9
Net Charge
0
Average Mass
312.22900
Monoisotopic Mass
312.04813
InChI
InChI=1S/C13H12O9/c14-
7-
3-
1-
6(5-
8(7)
15)
2-
4-
9(16)
22-
11(13(20)
21)
10(17)
12(18)
19/h1-
5,10-
11,14-
15,17H,(H,18,19)
(H,20,21)
/b4-
2+/t10-
,11+/m1/s1
InChIKey
SWGKAHCIOQPKFW-BOCAPUTCSA-N
SMILES
O[C@H]([C@H](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
)
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
(2
S
,3
R
)-
trans
-caftaric acid (
CHEBI:76075
)
has functional parent
meso
-tartaric acid (
CHEBI:15673
)
(2
S
,3
R
)-
trans
-caftaric acid (
CHEBI:76075
)
has functional parent
trans
-caffeic acid (
CHEBI:16433
)
(2
S
,3
R
)-
trans
-caftaric acid (
CHEBI:76075
)
has role
metabolite (
CHEBI:25212
)
(2
S
,3
R
)-
trans
-caftaric acid (
CHEBI:76075
)
is a
catechols (
CHEBI:33566
)
(2
S
,3
R
)-
trans
-caftaric acid (
CHEBI:76075
)
is a
cinnamate ester (
CHEBI:36087
)
(2
S
,3
R
)-
trans
-caftaric acid (
CHEBI:76075
)
is a
dicarboxylic acid (
CHEBI:35692
)
(2
S
,3
R
)-
trans
-caftaric acid (
CHEBI:76075
)
is a
tetraric acid derivative (
CHEBI:63440
)
IUPAC Name
(2
S
,3
R
)-
2-
{[(2
E
)-
3-
(3,4-
dihydroxyphenyl)prop-
2-
enoyl]oxy}-
3-
hydroxybutanedioic acid
Synonyms
Sources
(2
S
,3
R
)-
trans
-caffeoyl tartaric acid
ChEBI
trans
-caftaric acid
ChEBI
Registry Number
Type
Source
7144049
Reaxys Registry Number
Reaxys
Last Modified
04 December 2013