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CHEBI:203451 - Pentacecilide B

ChEBI IDCHEBI:203451
ChEBI NamePentacecilide B
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SubmitterMetaboLights
DownloadsMolfile
FormulaC27H34O6
Net Charge0
Average Mass454.563
Monoisotopic Mass454.23554
SMILESCC(=O)[C@H]1C[C@]2(C)[C@H]3Cc4c(cc(O)c5c4C[C@H](C)OC5=O)O[C@@]3(C)CC[C@H]2C(C)(C)C1=O
InChIInChI=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
InChIKeyDPIJZZQCJNEDHA-STOMMNNHSA-N
Species of MetaboliteComponentSourceComments
Penicillium (ncbitaxon:5073) - PubMed (19300470)
ChEBI Ontology
Outgoing Relation(s)
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 XrefsDatabases
78437017ChemSpider