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CHEBI:227710 - Purpurogenolide A

ChEBI IDCHEBI:227710
ChEBI NamePurpurogenolide A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC25H28O7
Net Charge0
Average Mass440.492
Monoisotopic Mass440.18350
SMILESCC1=C2CC(=O)OC(C)(C)C2=CC[C@@]2(C)[C@H]1C[C@@]1(C)C(=O)[C@@]3(C)O[C@]14COC(=O)[C@@]42C3=O
InChIInChI=1S/C25H28O7/c1-12-13-9-16(26)31-20(2,3)14(13)7-8-21(4)15(12)10-22(5)17(27)23(6)18(28)25(21)19(29)30-11-24(22,25)32-23/h7,15H,8-11H2,1-6H3/t15-,21-,22-,23+,24+,25+/m0/s1
InChIKeyZLRPRQRKNNEKNL-VPNUPDECSA-N
Species of MetaboliteComponentSourceComments
Penicillium (ncbitaxon:5073) - PubMed (27120704)
ChEBI Ontology
Outgoing Relation(s)
Purpurogenolide A (CHEBI:227710) is a furofuran (CHEBI:47790)
IUPAC Name 
(1R,2S,12S,14R,16R,18R)-2,6,6,11,14,16-hexamethyl-7,17,20-trioxahexacyclo[14.5.1.01,18.02,12.05,10.014,18]docosa-4,10-diene-8,15,21,22-tetrone
Manual XrefsDatabases
76820337ChemSpider