CHEBI:185627 - 20-acetoxy-clavulone I

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name 20-acetoxy-clavulone I
ChEBI ID CHEBI:185627
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C27H36O9
Net Charge 0
Average Mass 504.576
Monoisotopic Mass 504.23593
InChI InChI=1S/C27H36O9/c1-20(28)34-19-10-8-6-5-7-9-17-27(36-22(3)30)18-16-25(31)24(27)13-11-12-23(35-21(2)29)14-15-26(32)33-4/h7,9,11-13,16,18,23H,5-6,8,10,14-15,17,19H2,1-4H3/b9-7-,12-11-,24-13-/t23-,27-/m0/s1
InChIKey LHIPZWGSDUHLAW-GLZYZVBFSA-N
SMILES O([C@]1(C/C=C\CCCCCOC(=O)C)\C(\C(=O)C=C1)=C/C=C\[C@H](OC(=O)C)CCC(OC)=O)C(=O)C
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in feces (BTO:0000440). of strain C57BL/6 Mouse [NCIT:C14424] See: MetaboLights Study
ChEBI Ontology
Outgoing 20-acetoxy-clavulone I (CHEBI:185627) is a clavulone (CHEBI:36092)
IUPAC Name
methyl (Z,4R,7E)-4-acetyloxy-7-[(2S)-2-acetyloxy-2-[(Z)-8-acetyloxyoct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate
Manual Xrefs Databases
4446340 ChemSpider
LMFA03120005 LIPID MAPS
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