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InChI=1S/CH4O/c1-2/h2H,1H3
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CHEBI:71493 - (
R
)-rosmarinate
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ChEBI Name
(
R
)-rosmarinate
ChEBI ID
CHEBI:71493
ChEBI ASCII Name
(R)-rosmarinate
Definition
A stereoisomer of rosmarinate having (
R
)-configuration.
Stars
This entity has been manually annotated by the ChEBI Team.
Submitter
KAX
Supplier Information
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Formula
C18H15O8
Net Charge
-1
Average Mass
359.30690
Monoisotopic Mass
359.07724
InChI
InChI=1S/C18H16O8/c19-
12-
4-
1-
10(7-
14(12)
21)
3-
6-
17(23)
26-
16(18(24)
25)
9-
11-
2-
5-
13(20)
15(22)
8-
11/h1-
8,16,19-
22H,9H2,(H,24,25)
/p-
1/b6-
3+/t16-
/m1/s1
InChIKey
DOUMFZQKYFQNTF-WUTVXBCWSA-M
SMILES
Oc1ccc(C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)C([O-])=O)cc1O
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
(
R
)-rosmarinate (
CHEBI:71493
)
has role
plant metabolite (
CHEBI:76924
)
(
R
)-rosmarinate (
CHEBI:71493
)
is a
rosmarinate (
CHEBI:58062
)
(
R
)-rosmarinate (
CHEBI:71493
)
is conjugate base of
(
R
)-rosmarinic acid (
CHEBI:50371
)
Incoming
(
R
)-rosmarinic acid (
CHEBI:50371
)
is conjugate acid of
(
R
)-rosmarinate (
CHEBI:71493
)
IUPAC Name
(2
R
)-
3-
(3,4-
dihydroxyphenyl)-
2-
{[(2
E
)-
3-
(3,4-
dihydroxyphenyl)prop-
2-
enoyl]oxy}propanoate
Synonyms
Sources
(2
R
)-
O
-caffeoyl-3-(3,4-dihydroxyphenyl)lactate
ChEBI
(
R
)-rosmarinate
UniProt
Manual Xref
Database
CPD-6981
MetaCyc
View more database links
Citation
Type
Source
21354582
PubMed citation
SUBMITTER
Last Modified
17 June 2014