CHEBI:224194 - Libertellenone D

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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 Libertellenone D
ChEBI ID CHEBI:224194
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C22H28O6
Net Charge 0
Average Mass 388.460
Monoisotopic Mass 388.18859
InChI InChI=1S/C22H28O6/c1-5-19(3)6-7-22(27)14(10-19)16(25)17(26)18-20(4,11-28-12(2)23)15(24)8-13-9-21(13,18)22/h5,10,13,15,24,26-27H,1,6-9,11H2,2-4H3/t13-,15+,19-,20+,21-,22+/m0/s1
InChIKey FRVFBQZRKOWIAO-NIDNZAGZSA-N
SMILES O=C1C(O)=C2[C@@]([C@H](O)C[C@@H]3[C@]2(C3)[C@@]4(C1=C[C@@](C=C)(CC4)C)O)(COC(=O)C)C
Metabolite of Species Details
Libertellaspecies (NCBI:txid2040850) See: PubMed
ChEBI Ontology
Outgoing Libertellenone D (CHEBI:224194) is a cyclohexenones (CHEBI:48953)
IUPAC Name
[(1S,2S,5R,11R,12R,14R)-5-ethenyl-2,9,12-trihydroxy-5,11-dimethyl-8-oxo-11-tetracyclo[8.5.0.01,14.02,7]pentadeca-6,9-dienyl]methyl acetate
Manual Xref Database
10480845 ChemSpider
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