CHEBI:204728 - Dehydrocollatolic acid

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Dehydrocollatolic acid
ChEBI ID CHEBI:204728
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C29H32O9
Net Charge 0
Average Mass 524.566
Monoisotopic Mass 524.20463
InChI InChI=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
InChIKey GSGHMIHDUZPOKX-UHFFFAOYSA-N
SMILES O=C1OC2=C(C3=C(C(=O)OC4(C3)OC(CCC4)C)C(=C2)O)OC5=C1C(=CC(=C5)OC)CC(=O)CCCCC
Metabolite of Species Details
Parmotrema nilgherrense (NCBI:txid1450753) See: DOI
ChEBI Ontology
Outgoing 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 Xref Database
78435460 ChemSpider
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