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> Main
CHEBI:69878 - ajugamarin A1
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ChEBI Name
ajugamarin A1
ChEBI ID
CHEBI:69878
Definition
A diterpene lactone isolated from the whole plants of
Ajuga ciliata
.
Stars
This entity has been manually annotated by the ChEBI Team.
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Formula
C29H40O10
Net Charge
0
Average Mass
548.62190
Monoisotopic Mass
548.26215
InChI
InChI=1S/C29H40O10/c1-
7-
16(2)
26(34)
39-
22-
8-
9-
28(14-
37-
28)
29(15-
36-
18(4)
30)
23(38-
19(5)
31)
10-
17(3)
27(6,25(22)
29)
12-
21(32)
20-
11-
24(33)
35-
13-
20/h7,11,17,21-
23,25,32H,8-
10,12-
15H2,1-
6H3/b16-
7+/t17-
,21+,22-
,23+,25-
,27+,28+,29-
/m1/s1
InChIKey
HZPBAEMQRBYDPW-CJARLIFWSA-N
SMILES
C\C=C(/C)
C(=O)
O[C@@H]
1CC[C@]
2(CO2)
[C@]
2(COC(C)
=O)
[C@H]
(C[C@@H]
(C)
[C@]
(C)
(C[C@H]
(O)
C3=CC(=O)
OC3)
[C@@H]
12)
OC(C)
=O
Metabolite of Species
Details
Ajuga ciliata
(NCBI:txid199542)
Found in whole plant
(BTO:0001461)
. Methanol extract of air-dried whole plant 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
ajugamarin A1 (
CHEBI:69878
)
has role
plant metabolite (
CHEBI:76924
)
ajugamarin A1 (
CHEBI:69878
)
is a
acetate ester (
CHEBI:47622
)
ajugamarin A1 (
CHEBI:69878
)
is a
butenolide (
CHEBI:50523
)
ajugamarin A1 (
CHEBI:69878
)
is a
diterpene lactone (
CHEBI:49193
)
ajugamarin A1 (
CHEBI:69878
)
is a
spiro-epoxide (
CHEBI:133131
)
IUPAC Name
(1
R
,4
R
,4a
R
,5
S
,6
R
,8
S
,8a
R
)-
8-
(acetyloxy)-
8a-
[(acetyloxy)methyl]-
5-
[(2
S
)-
2-
hydroxy-
2-
(5-
oxo-
2,5-
dihydrofuran-
3-
yl)ethyl]-
5,6-
dimethyloctahydro-
2
H
-
spiro[naphthalene-
1,2'-
oxiran]-
4-
yl (2
E
)-
2-
methylbut-
2-
enoate
Registry Number
Type
Source
5786632
Reaxys Registry Number
Reaxys
Citation
Type
Source
21682262
PubMed citation
Europe PMC
Last Modified
24 August 2016