CHEBI:203451 - Pentacecilide B

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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 B
ChEBI ID CHEBI:203451
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C27H34O6
Net Charge 0
Average Mass 454.563
Monoisotopic Mass 454.23554
InChI InChI=1S/C27H34O6/c1-13-9-16-15-10-21-26(5)12-17(14(2)28)23(30)25(3,4)20(26)7-8-27(21,6)33-19(15)11-18(29)22(16)24(31)32-13/h11,13,17,20-21,29H,7-10,12H2,1-6H3/t13-,17+,20-,21+,26-,27-/m0/s1
InChIKey DPIJZZQCJNEDHA-STOMMNNHSA-N
SMILES O=C1O[C@H](CC=2C1=C(O)C=C3O[C@]4(CC[C@@H]5[C@@]([C@H]4CC23)(C[C@H](C(=O)C)C(C5(C)C)=O)C)C)C
Metabolite of Species Details
Penicillium (NCBI:txid5073) See: PubMed
ChEBI Ontology
Outgoing Pentacecilide B (CHEBI:203451) is a diterpene lactone (CHEBI:49193)
IUPAC Name
(1R,6S,14S,17R,20R,22S)-20-acetyl-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
78437017 ChemSpider
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