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> Main
CHEBI:69877 - ajugamarin G1
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ChEBI Name
ajugamarin G1
ChEBI ID
CHEBI:69877
Definition
A diterpene lactone isolated from the whole plant of
Ajuga ciliata
.
Stars
This entity has been manually annotated by the ChEBI Team.
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Formula
C34H48O11
Net Charge
0
Average Mass
632.73830
Monoisotopic Mass
632.31966
InChI
InChI=1S/C34H48O11/c1-
9-
19(3)
30(38)
44-
25-
11-
12-
33(17-
42-
33)
34(18-
41-
22(6)
35)
27(43-
23(7)
36)
13-
21(5)
32(8,29(25)
34)
15-
26(24-
14-
28(37)
40-
16-
24)
45-
31(39)
20(4)
10-
2/h9,14,20-
21,25-
27,29H,10-
13,15-
18H2,1-
8H3/b19-
9+/t20-
,21+,25+,26-
,27-
,29+,32-
,33-
,34+/m0/s1
InChIKey
JTNPKPFJZRMAJE-FKSBINAYSA-N
SMILES
CC[C@H]
(C)
C(=O)
O[C@@H]
(C[C@@]
1(C)
[C@H]
(C)
C[C@H]
(OC(C)
=O)
[C@]
2(COC(C)
=O)
[C@@H]
1[C@@H]
(CC[C@]
21CO1)
OC(=O)
C(\C)
=C\C)
C1=CC(=O)
OC1
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 G1 (
CHEBI:69877
)
has role
plant metabolite (
CHEBI:76924
)
ajugamarin G1 (
CHEBI:69877
)
is a
acetate ester (
CHEBI:47622
)
ajugamarin G1 (
CHEBI:69877
)
is a
butenolide (
CHEBI:50523
)
ajugamarin G1 (
CHEBI:69877
)
is a
diterpene lactone (
CHEBI:49193
)
ajugamarin G1 (
CHEBI:69877
)
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]-
5,6-
dimethyl-
5-
[(2
S
)-
2-
{[(2
S
)-
2-
methylbutanoyl]oxy}-
2-
(5-
oxo-
2,5-
dihydrofuran-
3-
yl)ethyl]octahydro-
2
H
-
spiro[naphthalene-
1,2'-
oxiran]-
4-
yl (2
E
)-
2-
methylbut-
2-
enoate
Registry Numbers
Types
Sources
122587-83-1
CAS Registry Number
ChemIDplus
6035938
Reaxys Registry Number
Reaxys
Citation
Type
Source
21682262
PubMed citation
Europe PMC
Last Modified
24 August 2016