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CHEBI:215226 - Simplicildone F

Default Structure
ChEBI IDCHEBI:215226
ChEBI NameSimplicildone F
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SubmitterMetaboLights
DownloadsMolfile
FormulaC25H22O8
Net Charge0
Average Mass450.443
Monoisotopic Mass450.13147
SMILESCC1=C(O)C(Cc2c(O)cc(C)c3c2Oc2c(C)cc(O)c(C)c2OC3=O)=C(C)C(=O)C1=O
InChIInChI=1S/C25H22O8/c1-9-6-17(27)15(8-14-11(3)20(29)21(30)13(5)19(14)28)24-18(9)25(31)33-23-12(4)16(26)7-10(2)22(23)32-24/h6-7,26-28H,8H2,1-5H3
InChIKeyFHGQLJVYYWPNJE-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Simplicillium (ncbitaxon:292631) - PubMed (28803995)
ChEBI Ontology
Outgoing Relation(s)
Simplicildone F (CHEBI:215226) is a carbonyl compound (CHEBI:36586)
IUPAC Name 
4-[(3,9-dihydroxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepin-10-yl)methyl]-5-hydroxy-3,6-dimethylcyclohexa-3,5-diene-1,2-dione
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78436054ChemSpider