CHEBI:202817 - Pentacecilide A

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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 Pentacecilide A
ChEBI ID CHEBI:202817
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C25H32O5
Net Charge 0
Average Mass 412.526
Monoisotopic Mass 412.22497
InChI InChI=1S/C25H32O5/c1-13-10-15-14-11-19-24(4)8-7-20(27)23(2,3)18(24)6-9-25(19,5)30-17(14)12-16(26)21(15)22(28)29-13/h12-13,18-19,26H,6-11H2,1-5H3/t13-,18-,19+,24-,25-/m0/s1
InChIKey CFWQLQINZAVWGP-MCSRLXKLSA-N
SMILES O=C1O[C@H](CC=2C1=C(O)C=C3O[C@]4(CC[C@@H]5[C@@]([C@H]4CC23)(CCC(C5(C)C)=O)C)C)C
Metabolite of Species Details
Penicillium (NCBI:txid5073) See: PubMed
ChEBI Ontology
Outgoing Pentacecilide A (CHEBI:202817) is a diterpene lactone (CHEBI:49193)
IUPAC Name
(1R,6S,14S,17R,22S)-10-hydroxy-6,14,18,18,22-pentamethyl-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4(9),10-triene-8,19-dione
Manual Xref Database
78436918 ChemSpider
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