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CHEBI:227728 - Purpurogenolide E

ChEBI IDCHEBI:227728
ChEBI NamePurpurogenolide E
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC24H28O8
Net Charge0
Average Mass444.480
Monoisotopic Mass444.17842
SMILESC[C@H]1O[C@@H]2OC(=O)[C@]3(C)CC4=C(CO)C5=C(CC(=O)[C@]4(C)[C@H](C1=O)[C@H]23)C(C)(C)OC(=O)C5
InChIInChI=1S/C24H28O8/c1-10-19(28)17-18-20(30-10)31-21(29)23(18,4)8-14-12(9-25)11-6-16(27)32-22(2,3)13(11)7-15(26)24(14,17)5/h10,17-18,20,25H,6-9H2,1-5H3/t10-,17+,18-,20-,23-,24-/m1/s1
InChIKeyJIEVZPUBUDASNE-YTHIZTJUSA-N
Species of MetaboliteComponentSourceComments
Penicillium (ncbitaxon:5073) - PubMed (27120704)
ChEBI Ontology
Outgoing Relation(s)
Purpurogenolide E (CHEBI:227728) is a furopyran (CHEBI:74927)
IUPAC Name 
(1R,2R,14R,17R,19R,21S)-11-(hydroxymethyl)-2,6,6,14,19-pentamethyl-7,16,18-trioxapentacyclo[12.6.1.02,12.05,10.017,21]henicosa-5(10),11-diene-3,8,15,20-tetrone
Manual XrefsDatabases
76768466ChemSpider