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CHEBI:200401 - Purpurquinone D

ChEBI IDCHEBI:200401
ChEBI NamePurpurquinone D
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SubmitterMetaboLights
DownloadsMolfile
FormulaC21H18O10
Net Charge0
Average Mass430.365
Monoisotopic Mass430.09000
SMILESCc1cc(O)cc(O)c1C(=O)O[C@]1(C)C(=O)C=C2C=C(C=CC(=O)O)OC[C@]2(O)C1=O
InChIInChI=1S/C21H18O10/c1-10-5-12(22)8-14(23)17(10)18(27)31-20(2)15(24)7-11-6-13(3-4-16(25)26)30-9-21(11,29)19(20)28/h3-8,22-23,29H,9H2,1-2H3,(H,25,26)/t20-,21-/m1/s1
InChIKeyLWCGOZWCCPTHDS-NHCUHLMSSA-N
Species of MetaboliteComponentSourceComments
Aspergillusspecies 16-5C (ncbitaxon:1284283) - PubMed (25591039)
Roles Classification
Biological Role:
fungal metabolite  Any eukaryotic metabolite produced during a metabolic reaction in fungi, the kingdom that includes microorganisms such as the yeasts and moulds.
ChEBI Ontology
Outgoing Relation(s)
Purpurquinone D (CHEBI:200401) is a azaphilone (CHEBI:50941)
IUPAC Name 
3-[(7R,8aS)-7-(2,4-dihydroxy-6-methylbenzoyl)oxy-8a-hydroxy-7-methyl-6,8-dioxo-1H-isochromen-3-yl]prop-2-enoic acid
Manual XrefsDatabases
78436616ChemSpider