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CHEBI:210057 - Simplicildone A

Default Structure
ChEBI IDCHEBI:210057
ChEBI NameSimplicildone A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC18H18O6
Net Charge0
Average Mass330.336
Monoisotopic Mass330.11034
SMILESCOCc1c(O)cc(C)c2c1Oc1c(C)cc(O)c(C)c1OC2=O
InChIInChI=1S/C18H18O6/c1-8-5-13(20)11(7-22-4)17-14(8)18(21)24-16-10(3)12(19)6-9(2)15(16)23-17/h5-6,19-20H,7H2,1-4H3
InChIKeyDRJYIIBSTODYSV-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Simplicillium (ncbitaxon:292631) - PubMed (28803995)
ChEBI Ontology
Outgoing Relation(s)
Simplicildone A (CHEBI:210057) is a carbonyl compound (CHEBI:36586)
IUPAC Name 
3,9-dihydroxy-10-(methoxymethyl)-1,4,7-trimethylbenzo[b][1,4]benzodioxepin-6-one
Manual XrefsDatabases
71044430ChemSpider