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CHEBI:227593 - Coloratin A

ChEBI IDCHEBI:227593
ChEBI NameColoratin A
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SubmitterMetaboLights
DownloadsMolfile
FormulaC20H22O7
Net Charge0
Average Mass374.389
Monoisotopic Mass374.13655
SMILESCCCCCc1cc(C(=O)c2c(OC)cc(OC)cc2C(=O)O)coc1=O
InChIInChI=1S/C20H22O7/c1-4-5-6-7-12-8-13(11-27-20(12)24)18(21)17-15(19(22)23)9-14(25-2)10-16(17)26-3/h8-11H,4-7H2,1-3H3,(H,22,23)
InChIKeyKADMDYZCVRINBF-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Xylaria intracolorata (ncbitaxon:743261) - PubMed (16644525)
ChEBI Ontology
Outgoing Relation(s)
Coloratin A (CHEBI:227593) is a aromatic ketone (CHEBI:76224)
IUPAC Name 
3,5-dimethoxy-2-(6-oxo-5-pentylpyran-3-carbonyl)benzoic acid
Manual XrefsDatabases
21376829ChemSpider