EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:69472 - purpurester A

Default Structure
ChEBI IDCHEBI:69472
ChEBI Namepurpurester A
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 methoxy group at position 3, a methyl group at position 7 and a propyl group at position 3. It has been isolated from Penicillium purpurogenum.
Last Modified6 November 2013
DownloadsMolfile
FormulaC13H16O5
Net Charge0
Average Mass252.266
Monoisotopic Mass252.09977
SMILESCCC[C@]1(OC)OC(=O)c2c1cc(O)c(O)c2C
InChIInChI=1S/C13H16O5/c1-4-5-13(17-3)8-6-9(14)11(15)7(2)10(8)12(16)18-13/h6,14-15H,4-5H2,1-3H3/t13-/m0/s1
InChIKeyCHYNVNQRYJSKBG-ZDUSSCGKSA-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:
antiviral agent  A substance that destroys or inhibits replication of viruses.
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 A (CHEBI:69472) has role Penicillium metabolite (CHEBI:76964)
purpurester A (CHEBI:69472) has role antiviral agent (CHEBI:22587)
purpurester A (CHEBI:69472) has role metabolite (CHEBI:25212)
purpurester A (CHEBI:69472) is a 2-benzofurans (CHEBI:38831)
purpurester A (CHEBI:69472) is a catechols (CHEBI:33566)
purpurester A (CHEBI:69472) is a ether (CHEBI:25698)
purpurester A (CHEBI:69472) is a γ-lactone (CHEBI:37581)
IUPAC Name 
(3S)-5,6-dihydroxy-3-methoxy-7-methyl-3-propyl-2-benzofuran-1(3H)-one
Synonym  Source
(S)-5,6-dihydroxy-3-methoxy-7-methyl-3-propylisobenzofuran-1(3H)-oneChEBI
Registry NumbersSources
Reaxys:21878448Reaxys
Citations