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CHEBI:207123 - Aspergilone A

ChEBI IDCHEBI:207123
ChEBI NameAspergilone A
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SubmitterMetaboLights
DownloadsMolfile
FormulaC26H26O3
Net Charge0
Average Mass386.491
Monoisotopic Mass386.18819
SMILESCC1=C2C(=CO[C@@H](C)[C@@H]2C)C(=O)C(Cc2ccccc2)(Cc2ccccc2)C1=O
InChIInChI=1S/C26H26O3/c1-17-19(3)29-16-22-23(17)18(2)24(27)26(25(22)28,14-20-10-6-4-7-11-20)15-21-12-8-5-9-13-21/h4-13,16-17,19H,14-15H2,1-3H3/t17-,19-/m0/s1
InChIKeySURSMSCPWPKKAE-HKUYNNGSSA-N
Species of MetaboliteComponentSourceComments
Aspergillusspecies (ncbitaxon:5065) - PubMed (21194945)
ChEBI Ontology
Outgoing Relation(s)
Aspergilone A (CHEBI:207123) is a benzopyran (CHEBI:22727)
IUPAC Name 
(3S,4R)-7,7-dibenzyl-3,4,5-trimethyl-3,4-dihydroisochromene-6,8-dione
Manual XrefsDatabases
26381558ChemSpider