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CHEBI:225817 - Penicillactone E

Default Structure
ChEBI IDCHEBI:225817
ChEBI NamePenicillactone E
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC26H40O9
Net Charge0
Average Mass496.597
Monoisotopic Mass496.26723
SMILESCCCCCC[C@H]1C=C([C@]2(C(=O)OC)C[C@@H]([C@@H](O)[C@H](O)CCCC)C[C@]23C[C@H](O)OC3=O)C(=O)O1
InChIInChI=1S/C26H40O9/c1-4-6-8-9-10-17-12-18(22(30)34-17)26(24(32)33-3)14-16(21(29)19(27)11-7-5-2)13-25(26)15-20(28)35-23(25)31/h12,16-17,19-21,27-29H,4-11,13-15H2,1-3H3/t16-,17-,19+,20+,21+,25+,26-/m0/s1
InChIKeyRHJWYXRFXNIOBN-DDRCDTCASA-N
Species of MetaboliteComponentSourceComments
Talaromyces purpureogenus (ncbitaxon:1266744) - PubMed (31710490)
ChEBI Ontology
Outgoing Relation(s)
Penicillactone E (CHEBI:225817) is a carbonyl compound (CHEBI:36586)
IUPAC Name 
methyl (3R,5S,7S,9S)-7-[(1R,2R)-1,2-dihydroxyhexyl]-9-[(2S)-2-hexyl-5-oxo-2H-uran-4-yl]-3-hydroxy-1-oxo-2-oxaspiro[4.4]nonane-9-carboxylate