EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:70011 - comazaphilone B

ChEBI IDCHEBI:70011
ChEBI Namecomazaphilone B
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 (3,4-dihydroxy-2-methoxy-6-methylbenzoyl)oxy group at position 7. It has been isolated from Penicillium commune.
Last Modified7 November 2013
DownloadsMolfile
FormulaC22H26O8
Net Charge0
Average Mass418.442
Monoisotopic Mass418.16277
SMILESCCCC1=CC2=C(CO1)C(=O)[C@](C)(OC(=O)c1c(C)cc(O)c(O)c1OC)[C@H](O)C2
InChIInChI=1S/C22H26O8/c1-5-6-13-8-12-9-16(24)22(3,20(26)14(12)10-29-13)30-21(27)17-11(2)7-15(23)18(25)19(17)28-4/h7-8,16,23-25H,5-6,9-10H2,1-4H3/t16-,22-/m1/s1
InChIKeyUIYAMSRXSZRILG-OPAMFIHVSA-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 B (CHEBI:70011) has role Penicillium metabolite (CHEBI:76964)
comazaphilone B (CHEBI:70011) is a aromatic ether (CHEBI:35618)
comazaphilone B (CHEBI:70011) is a azaphilone (CHEBI:50941)
comazaphilone B (CHEBI:70011) is a benzoate ester (CHEBI:36054)
comazaphilone B (CHEBI:70011) is a catechols (CHEBI:33566)
comazaphilone B (CHEBI:70011) is a isochromenes (CHEBI:38761)
IUPAC Name 
rel-(6R,7R)-6-hydroxy-7-methyl-8-oxo-3-propyl-5,6,7,8-tetrahydro-1H-isochromen-7-yl 3,4-dihydroxy-2-methoxy-6-methylbenzoate
Registry NumbersSources
Reaxys:21312870Reaxys
Citations