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CHEBI:211386 - (3-acetyloxy-10-ormyl-9-methoxy-4,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepin-2-yl) acetate

Default Structure
ChEBI IDCHEBI:211386
ChEBI Name(3-acetyloxy-10-ormyl-9-methoxy-4,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepin-2-yl) acetate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC21H18O9
Net Charge0
Average Mass414.366
Monoisotopic Mass414.09508
SMILESCOc1cc(C)c2c(c1C=O)Oc1cc(OC(C)=O)c(OC(C)=O)c(C)c1OC2=O
InChIInChI=1S/C21H18O9/c1-9-6-14(26-5)13(8-22)20-17(9)21(25)30-19-10(2)18(28-12(4)24)15(27-11(3)23)7-16(19)29-20/h6-8H,1-5H3
InChIKeyJJMKIKXKZGKPND-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Lobaria pulmonaria (ncbitaxon:86794) - PubMed (22512723)
ChEBI Ontology
Outgoing Relation(s)
(3-acetyloxy-10-ormyl-9-methoxy-4,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepin-2-yl) acetate (CHEBI:211386) is a carbonyl compound (CHEBI:36586)
IUPAC Name 
(3-acetyloxy-10-ormyl-9-methoxy-4,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepin-2-yl) acetate
Manual XrefsDatabases
78435968ChemSpider