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ChEBI
> Main
CHEBI:67462 - 3-
epi
-caryoptin
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ChEBI Name
3-
epi
-caryoptin
ChEBI ID
CHEBI:67462
ChEBI ASCII Name
3-epi-caryoptin
Definition
A diterpenoid isolated from the aerial parts of
Ajuga bracteosa
.
Stars
This entity has been manually annotated by the ChEBI Team.
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Formula
C26H36O9
Net Charge
0
Average Mass
492.55860
Monoisotopic Mass
492.23593
InChI
InChI=1S/C26H36O9/c1-
14-
10-
22(34-
17(4)
29)
25(12-
31-
15(2)
27)
19(6-
7-
20(33-
16(3)
28)
26(25)
13-
32-
26)
24(14,5)
21-
11-
18-
8-
9-
30-
23(18)
35-
21/h8-
9,14,18-
23H,6-
7,10-
13H2,1-
5H3/t14-
,18-
,19-
,20+,21+,22+,23+,24+,25+,26-
/m1/s1
InChIKey
QVORLEZTALRJNW-WBTQUOTHSA-N
SMILES
C[C@@H]
1C[C@H]
(OC(C)
=O)
[C@]
2(COC(C)
=O)
[C@H]
(CC[C@H]
(OC(C)
=O)
[C@]
22CO2)
[C@@]
1(C)
[C@@H]
1C[C@H]
2C=CO[C@H]
2O1
Metabolite of Species
Details
Ajuga bracteosa
(IPNI:444535-1)
Found in aerial part
(BTO:0001658)
. Crude dichloromethane extract of dried and powdered aerial parts 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
3-
epi
-caryoptin (
CHEBI:67462
)
has role
plant metabolite (
CHEBI:76924
)
3-
epi
-caryoptin (
CHEBI:67462
)
is a
acetate ester (
CHEBI:47622
)
3-
epi
-caryoptin (
CHEBI:67462
)
is a
cyclic acetal (
CHEBI:59770
)
3-
epi
-caryoptin (
CHEBI:67462
)
is a
diterpenoid (
CHEBI:23849
)
3-
epi
-caryoptin (
CHEBI:67462
)
is a
furofuran (
CHEBI:47790
)
3-
epi
-caryoptin (
CHEBI:67462
)
is a
spiro-epoxide (
CHEBI:133131
)
Registry Numbers
Types
Sources
1444306
Reaxys Registry Number
Reaxys
53060-58-5
CAS Registry Number
ChemIDplus
Citation
Type
Source
21539300
PubMed citation
Europe PMC
Last Modified
24 August 2016