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CHEBI:211405 - Simplicildone J

Default Structure
ChEBI IDCHEBI:211405
ChEBI NameSimplicildone J
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC25H24O6
Net Charge0
Average Mass420.461
Monoisotopic Mass420.15729
SMILESCc1cc(O)c(C)c2c1Oc1c(COCCc3ccccc3)c(O)cc(C)c1C(=O)O2
InChIInChI=1S/C25H24O6/c1-14-11-20(27)18(13-29-10-9-17-7-5-4-6-8-17)24-21(14)25(28)31-23-16(3)19(26)12-15(2)22(23)30-24/h4-8,11-12,26-27H,9-10,13H2,1-3H3
InChIKeyMFCPLWXSKQXJMR-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Simplicillium lanosoniveum (ncbitaxon:132112) - PubMed (31394164)
ChEBI Ontology
Outgoing Relation(s)
Simplicildone J (CHEBI:211405) is a carbonyl compound (CHEBI:36586)
IUPAC Name 
3,9-dihydroxy-1,4,7-trimethyl-10-(2-phenylethoxymethyl)benzo[b][1,4]benzodioxepin-6-one