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CHEBI:69471 - purpurquinone C

ChEBI IDCHEBI:69471
ChEBI Namepurpurquinone C
Stars
DefinitionAn azaphilone that is 1H-isochromene-6,8(7H,8aH)-dione substituted by a prop-1-en-1-yl group at position 3, a hydroxy group at position 8a, a methyl group at position 7 and a (2,4-dihydroxy-6-methylbenzoyl)oxy group at position 7. It has been isolated from Penicillium purpurogenum.
Last Modified7 February 2018
DownloadsMolfile
FormulaC21H20O8
Net Charge0
Average Mass400.383
Monoisotopic Mass400.11582
SMILESC/C=C/C1=CC2=CC(=O)[C@@](C)(OC(=O)c3c(C)cc(O)cc3O)C(=O)[C@@]2(O)CO1
InChIInChI=1S/C21H20O8/c1-4-5-14-7-12-8-16(24)20(3,19(26)21(12,27)10-28-14)29-18(25)17-11(2)6-13(22)9-15(17)23/h4-9,22-23,27H,10H2,1-3H3/b5-4+/t20-,21-/m1/s1
InChIKeyMZHBZSGFVGKNQP-QLAYCGNHSA-N
Species of MetaboliteComponentSourceComments
Penicillium purpurogenum (ncbitaxon:28575) mycelium (BTO:0001436) PubMed (21879714) Ethylacetate extract of fermentation broth and acetone extract of mycelia Strain: JS03 21
Roles Classification
Biological Roles:
Penicillium metabolite  Any fungal metabolite produced during a metabolic reaction in Penicillium.
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 C (CHEBI:69471) has functional parent o-orsellinic acid (CHEBI:32807)
purpurquinone C (CHEBI:69471) has role Penicillium metabolite (CHEBI:76964)
purpurquinone C (CHEBI:69471) is a azaphilone (CHEBI:50941)
purpurquinone C (CHEBI:69471) is a benzoate ester (CHEBI:36054)
purpurquinone C (CHEBI:69471) is a enone (CHEBI:51689)
purpurquinone C (CHEBI:69471) is a isochromenes (CHEBI:38761)
purpurquinone C (CHEBI:69471) is a polyketide (CHEBI:26188)
purpurquinone C (CHEBI:69471) is a tertiary α-hydroxy ketone (CHEBI:139592)
IUPAC Name 
(7R,8aS)-8a-hydroxy-7-methyl-6,8-dioxo-3-[(1E)-prop-1-en-1-yl]-6,7,8,8a-tetrahydro-1H-isochromen-7-yl 2,4-dihydroxy-6-methylbenzoate
Registry NumbersSources
Reaxys:21878451Reaxys
Citations