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> Main
CHEBI:69872 - ajugacumbin A chlorohydrin
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ChEBI Name
ajugacumbin A chlorohydrin
ChEBI ID
CHEBI:69872
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
C27H39ClO7
Net Charge
0
Average Mass
511.04700
Monoisotopic Mass
510.23843
InChI
InChI=1S/C27H39ClO7/c1-
6-
17(2)
24(31)
34-
16-
27-
21(8-
7-
10-
26(27,32)
15-
28)
25(5,11-
9-
20-
13-
23(30)
33-
14-
20)
18(3)
12-
22(27)
35-
19(4)
29/h6,13,18,21-
22,32H,7-
12,14-
16H2,1-
5H3/b17-
6+/t18-
,21-
,22+,25+,26+,27+/m1/s1
InChIKey
PUHCBNQOZVVESC-PIJHPVSDSA-N
SMILES
C\C=C(/C)C(=O)OC[C@@]12[C@H](C[C@@H](C)[C@](C)(CCC3=CC(=O)OC3)[C@H]1CCC[C@]2(O)CCl)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
ajugacumbin A chlorohydrin (
CHEBI:69872
)
has role
plant metabolite (
CHEBI:76924
)
ajugacumbin A chlorohydrin (
CHEBI:69872
)
is a
acetate ester (
CHEBI:47622
)
ajugacumbin A chlorohydrin (
CHEBI:69872
)
is a
butenolide (
CHEBI:50523
)
ajugacumbin A chlorohydrin (
CHEBI:69872
)
is a
diterpene lactone (
CHEBI:49193
)
ajugacumbin A chlorohydrin (
CHEBI:69872
)
is a
enoate ester (
CHEBI:51702
)
ajugacumbin A chlorohydrin (
CHEBI:69872
)
is a
organochlorine compound (
CHEBI:36683
)
ajugacumbin A chlorohydrin (
CHEBI:69872
)
is a
tertiary alcohol (
CHEBI:26878
)
IUPAC Name
[(1
S
,2
R
,4
S
,4a
R
,5
R
,8a
R
)-
4-
(acetyloxy)-
5-
(chloromethyl)-
5-
hydroxy-
1,2-
dimethyl-
1-
[2-
(5-
oxo-
2,5-
dihydrofuran-
3-
yl)ethyl]octahydronaphthalen-
4a(2
H
)-
yl]methyl (2
E
)-
2-
methylbut-
2-
enoate
Registry Number
Type
Source
7501786
Reaxys Registry Number
Reaxys
Citation
Type
Source
21682262
PubMed citation
Europe PMC
Last Modified
12 March 2015