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CHEBI:70010 - comazaphilone A

Default Structure
ChEBI IDCHEBI:70010
ChEBI Namecomazaphilone A
Stars
DefinitionAn azaphilone that is 5,6,7,8-tetrahydro-1H-isochromene substituted by a hydroxy group at position 6, a methyl group at position 7, an oxo group at position 8, a propyl group at position 3 and a (4-hydroxy-2-methoxy-6-methylbenzoyl)oxy group at position 7. It has been isolated from Penicillium commune.
Last Modified7 November 2013
DownloadsMolfile
FormulaC22H26O7
Net Charge0
Average Mass402.443
Monoisotopic Mass402.16785
SMILESCCCC1=CC2=C(CO1)C(=O)[C@](C)(OC(=O)c1c(C)cc(O)cc1OC)[C@H](O)C2
InChIInChI=1S/C22H26O7/c1-5-6-15-8-13-9-18(24)22(3,20(25)16(13)11-28-15)29-21(26)19-12(2)7-14(23)10-17(19)27-4/h7-8,10,18,23-24H,5-6,9,11H2,1-4H3/t18-,22-/m1/s1
InChIKeyBJMHMPAXPWFBRJ-XMSQKQJNSA-N
Species of MetaboliteComponentSourceComments
Penicillium commune (ncbitaxon:36653) mycelium (BTO:0001436) PubMed (21226488) Methanolic extract of mycelia and ethyl acetate extract of culture broth Strain: QSD 17
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)
comazaphilone A (CHEBI:70010) has role Penicillium metabolite (CHEBI:76964)
comazaphilone A (CHEBI:70010) is a aromatic ether (CHEBI:35618)
comazaphilone A (CHEBI:70010) is a azaphilone (CHEBI:50941)
comazaphilone A (CHEBI:70010) is a benzoate ester (CHEBI:36054)
comazaphilone A (CHEBI:70010) is a isochromenes (CHEBI:38761)
comazaphilone A (CHEBI:70010) is a phenols (CHEBI:33853)
IUPAC Name 
rel-(6R,7R)-6-hydroxy-7-methyl-8-oxo-3-propyl-5,6,7,8-tetrahydro-1H-isochromen-7-yl 4-hydroxy-2-methoxy-6-methylbenzoate
Registry NumbersSources
Reaxys:21312866Reaxys
Citations