CHEBI:34642 - clavulone I

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name clavulone I
ChEBI ID CHEBI:34642
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
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 (4R,5Z,7E,14Z)-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.