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CHEBI:200597 - Pestalachloride B

ChEBI IDCHEBI:200597
ChEBI NamePestalachloride B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC20H18Cl2O5
Net Charge0
Average Mass409.265
Monoisotopic Mass408.05313
SMILESCC(C)=CCc1c(O)cc(O)c2c1C(=O)c1c(O)c(Cl)c(C)c(Cl)c1OC2
InChIInChI=1S/C20H18Cl2O5/c1-8(2)4-5-10-12(23)6-13(24)11-7-27-20-15(18(25)14(10)11)19(26)16(21)9(3)17(20)22/h4,6,23-24,26H,5,7H2,1-3H3
InChIKeyXCFFTGALQWABRD-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Pestalotiopsis adusta (ncbitaxon:173179) - PubMed (18694644)
ChEBI Ontology
Outgoing Relation(s)
Pestalachloride B (CHEBI:200597) is a dibenzooxazepine (CHEBI:53802)
IUPAC Name 
2,4-dichloro-1,7,9-trihydroxy-3-methyl-10-(3-methylbut-2-enyl)-6H-benzo[c][1]benzoxepin-11-one
Manual XrefsDatabases
23330912ChemSpider