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CHEBI:204728 - Dehydrocollatolic acid

ChEBI IDCHEBI:204728
ChEBI NameDehydrocollatolic acid
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SubmitterMetaboLights
DownloadsMolfile
FormulaC29H32O9
Net Charge0
Average Mass524.566
Monoisotopic Mass524.20463
SMILESCCCCCC(=O)Cc1cc(OC)cc2c1C(=O)Oc1cc(O)c3c(c1O2)CC1(CCCC(C)O1)OC3=O
InChIInChI=1S/C29H32O9/c1-4-5-6-9-18(30)11-17-12-19(34-3)13-22-24(17)27(32)36-23-14-21(31)25-20(26(23)35-22)15-29(38-28(25)33)10-7-8-16(2)37-29/h12-14,16,31H,4-11,15H2,1-3H3
InChIKeyGSGHMIHDUZPOKX-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Parmotrema nilgherrense (ncbitaxon:1450753) - DOI (10.1071/ch00137)
ChEBI Ontology
Outgoing Relation(s)
Dehydrocollatolic acid (CHEBI:204728) is a aromatic ether (CHEBI:35618)
IUPAC Name 
5-hydroxy-11-methoxy-6'-methyl-9-(2-oxoheptyl)spiro[1H-isochromeno[5,6-b][1,4]benzodioxepine-2,2'-oxane]-4,8-dione
Manual XrefsDatabases
78435460ChemSpider