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CHEBI:215198 - Simplicildone B

Default Structure
ChEBI IDCHEBI:215198
ChEBI NameSimplicildone B
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SubmitterMetaboLights
DownloadsMolfile
FormulaC19H20O6
Net Charge0
Average Mass344.363
Monoisotopic Mass344.12599
SMILESCCOCc1c(O)cc(C)c2c1Oc1c(C)cc(O)c(C)c1OC2=O
InChIInChI=1S/C19H20O6/c1-5-23-8-12-14(21)6-9(2)15-18(12)24-16-10(3)7-13(20)11(4)17(16)25-19(15)22/h6-7,20-21H,5,8H2,1-4H3
InChIKeyUPLPKXOWMHGSDS-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Simplicillium (ncbitaxon:292631) - PubMed (28803995)
ChEBI Ontology
Outgoing Relation(s)
Simplicildone B (CHEBI:215198) is a carbonyl compound (CHEBI:36586)
IUPAC Name 
10-(ethoxymethyl)-3,9-dihydroxy-1,4,7-trimethylbenzo[b][1,4]benzodioxepin-6-one
Manual XrefsDatabases
78436050ChemSpider