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ChEBI
> Main
CHEBI:69862 - ajugaciliatin C
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ChEBI Ontology
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ChEBI Name
ajugaciliatin C
ChEBI ID
CHEBI:69862
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
C34H49ClO11
Net Charge
0
Average Mass
669.19900
Monoisotopic Mass
668.29634
InChI
InChI=1S/C34H49ClO11/c1-
9-
19(3)
30(39)
45-
25-
11-
12-
33(41,17-
35)
34(18-
43-
22(6)
36)
27(44-
23(7)
37)
13-
21(5)
32(8,29(25)
34)
15-
26(24-
14-
28(38)
42-
16-
24)
46-
31(40)
20(4)
10-
2/h9,14,20-
21,25-
27,29,41H,10-
13,15-
18H2,1-
8H3/b19-
9+/t20-
,21+,25+,26-
,27-
,29+,32-
,33-
,34+/m0/s1
InChIKey
FSGBQFACPORIQG-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@]
2(O)
CCl)
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
ajugaciliatin C (
CHEBI:69862
)
has functional parent
tiglic acid (
CHEBI:9592
)
ajugaciliatin C (
CHEBI:69862
)
has role
plant metabolite (
CHEBI:76924
)
ajugaciliatin C (
CHEBI:69862
)
is a
acetate ester (
CHEBI:47622
)
ajugaciliatin C (
CHEBI:69862
)
is a
butenolide (
CHEBI:50523
)
ajugaciliatin C (
CHEBI:69862
)
is a
carbobicyclic compound (
CHEBI:36785
)
ajugaciliatin C (
CHEBI:69862
)
is a
diterpene lactone (
CHEBI:49193
)
ajugaciliatin C (
CHEBI:69862
)
is a
organochlorine compound (
CHEBI:36683
)
ajugaciliatin C (
CHEBI:69862
)
is a
tertiary alcohol (
CHEBI:26878
)
IUPAC Name
(1
R
,4
R
,4a
R
,5
S
,7
R
,8
S
,8a
R
)-
5-
(acetyloxy)-
4a-
[(acetyloxy)methyl]-
4-
(chloromethyl)-
4-
hydroxy-
7,8-
dimethyl-
8-
[(2
S
)-
2-
{[(2
S
)-
2-
methylbutanoyl]oxy}-
2-
(5-
oxo-
2,5-
dihydrofuran-
3-
yl)ethyl]decahydronaphthalen-
1-
yl (2
E
)-
2-
methylbut-
2-
enoate
Synonym
Source
(12
S
,2'''
S
)-
6α,19-
diacetoxy-
18-
chloro-
4α-
hydroxy-
12-
(2-
methylbutanoyloxy)-
1β-
tigloyloxy-
neo
-
clerod-
13-
en-
15,16-
olide
ChEBI
Registry Number
Type
Source
21728548
Reaxys Registry Number
Reaxys
Citation
Type
Source
21682262
PubMed citation
Europe PMC
Last Modified
02 December 2014