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CHEBI:69473 - purpurester B

ChEBI IDCHEBI:69473
ChEBI Namepurpurester B
Stars
DefinitionA member of the class of 2-benzofurans that is 2-benzofuran-1(3H)-one substituted by hydroxy groups at positions 5 and 6, a methyl group at position 7 and a propylidene group at position 3. It has been isolated from Penicillium purpurogenum.
Last Modified7 November 2013
DownloadsMolfile
FormulaC12H12O4
Net Charge0
Average Mass220.224
Monoisotopic Mass220.07356
SMILESCC/C=C1\OC(=O)c2c1cc(O)c(O)c2C
InChIInChI=1S/C12H12O4/c1-3-4-9-7-5-8(13)11(14)6(2)10(7)12(15)16-9/h4-5,13-14H,3H2,1-2H3/b9-4-
InChIKeyJRDMQQKXYDXSJG-WTKPLQERSA-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:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
Penicillium metabolite  Any fungal metabolite produced during a metabolic reaction in Penicillium.
ChEBI Ontology
Outgoing Relation(s)
purpurester B (CHEBI:69473) has role Penicillium metabolite (CHEBI:76964)
purpurester B (CHEBI:69473) has role metabolite (CHEBI:25212)
purpurester B (CHEBI:69473) is a 2-benzofurans (CHEBI:38831)
purpurester B (CHEBI:69473) is a catechols (CHEBI:33566)
purpurester B (CHEBI:69473) is a γ-lactone (CHEBI:37581)
IUPAC Name 
(3Z)-5,6-dihydroxy-7-methyl-3-propylidene-2-benzofuran-1(3H)-one
Registry NumbersSources
Reaxys:21878447Reaxys
Citations