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InChI=1S/CH4O/c1-2/h2H,1H3
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> Main
CHEBI:70483 - (
S
)-1'-methylhexyl caffeate
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ChEBI Name
(
S
)-1'-methylhexyl caffeate
ChEBI ID
CHEBI:70483
ChEBI ASCII Name
(S)-1'-methylhexyl caffeate
Definition
An alkyl caffeate ester obtained by the formal condensation of
trans
-caffeic acid with heptan-2-ol. It has been isolated from the leaves of
Piper sanguineispicum
.
Stars
This entity has been manually annotated by the ChEBI Team.
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Formula
C16H22O4
Net Charge
0
Average Mass
278.34350
Monoisotopic Mass
278.15181
InChI
InChI=1S/C16H22O4/c1-
3-
4-
5-
6-
12(2)
20-
16(19)
10-
8-
13-
7-
9-
14(17)
15(18)
11-
13/h7-
12,17-
18H,3-
6H2,1-
2H3/b10-
8+/t12-
/m0/s1
InChIKey
NCSRSZJMEGATGP-OANVXVOSSA-N
SMILES
CCCCC[C@H](C)OC(=O)\C=C\c1ccc(O)c(O)c1
Metabolite of Species
Details
Piper sanguineispicum
(IPNI:199083-2)
Found in leaf
(BTO:0000713)
. 90% ethanolic extract of dried leaves See:
PubMed
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
(
S
)-1'-methylhexyl caffeate (
CHEBI:70483
)
has role
plant metabolite (
CHEBI:76924
)
(
S
)-1'-methylhexyl caffeate (
CHEBI:70483
)
is a
alkyl caffeate ester (
CHEBI:65331
)
IUPAC Name
(2
S
)-heptan-2-yl (2
E
)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Registry Number
Type
Source
21092026
Reaxys Registry Number
Reaxys
Citation
Type
Source
20954722
PubMed citation
Europe PMC
Last Modified
15 April 2015