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ChEBI
> Main
CHEBI:34642 - clavulone I
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ChEBI Ontology
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ChEBI Name
clavulone I
ChEBI ID
CHEBI:34642
Stars
This entity has been manually annotated by the ChEBI Team.
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Formula
C25H34O7
Net Charge
0
Average Mass
446.53330
Monoisotopic Mass
446.23045
InChI
InChI=1S/C25H34O7/c1-
5-
6-
7-
8-
9-
10-
17-
25(32-
20(3)
27)
18-
16-
23(28)
22(25)
13-
11-
12-
21(31-
19(2)
26)
14-
15-
24(29)
30-
4/h9-
13,16,18,21H,5-
8,14-
15,17H2,1-
4H3/b10-
9-
,12-
11-
,22-
13-
/t21-
,25-
/m0/s1
InChIKey
QXSYLWTUKSQQCP-NTJQXXRSSA-N
SMILES
CCCCC\C=C/C[C@]1(OC(C)=O)C=CC(=O)\C1=C\C=C/[C@@H](CCC(=O)OC)OC(C)=O
ChEBI Ontology
Outgoing
clavulone I (
CHEBI:34642
)
is a
acetate ester (
CHEBI:47622
)
clavulone I (
CHEBI:34642
)
is a
clavulone (
CHEBI:36092
)
clavulone I (
CHEBI:34642
)
is a
methyl ester (
CHEBI:25248
)
IUPAC Name
methyl (4
R
,5
Z
,7
E
,14
Z
)-
4,12-
bis(acetyloxy)-
9-
oxo-
12α-
prosta-
5,7,10,14-
tetraen-
1-
oate
Synonym
Source
Clavulone I
KEGG COMPOUND
Manual Xrefs
Databases
C13810
KEGG COMPOUND
LMFA03120001
LIPID MAPS
View more database links
Registry Numbers
Types
Sources
3658161
Beilstein Registry Number
Beilstein
85700-42-1
CAS Registry Number
KEGG COMPOUND
Last Modified
13 October 2015
General Comment
2006-06-29
The 12α configuration in the IUPAC Name refers to the octenyl side-chain of the parent prostane structure and not to the acetyloxy substituent.