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CHEBI:69260 - nigerapyrone E

ChEBI IDCHEBI:69260
ChEBI Namenigerapyrone E
Stars
DefinitionA member of the class of 2-pyranones that is 2H-pyran-2-one substituted by a methoxy group at position 4, a methyl group at position 3 and a 3-oxobut-1-en-1-yl group at position 6. It has been isolated from an endophytic fungus Aspergillus niger.
Last Modified13 January 2014
DownloadsMolfile
FormulaC11H12O4
Net Charge0
Average Mass208.213
Monoisotopic Mass208.07356
SMILESCOc1cc(/C=C/C(C)=O)oc(=O)c1C
InChIInChI=1S/C11H12O4/c1-7(12)4-5-9-6-10(14-3)8(2)11(13)15-9/h4-6H,1-3H3/b5-4+
InChIKeyZYAUSSMPHVTIRL-SNAWJCMRSA-N
Species of MetaboliteComponentSourceComments
Aspergillus niger (ncbitaxon:5061) mycelium (BTO:0001436) PubMed (21774474) EtOAc extract of mycelium and broth, Endophytic fungus in inner tissue (fresh) of Avicennia marina Strain: MA 132
Roles Classification
Biological Role:
Aspergillus metabolite  Any fungal metabolite produced during a metabolic reaction in the mould, Aspergillus .
Application:
antineoplastic agent  A substance that inhibits or prevents the proliferation of neoplasms.
ChEBI Ontology
Outgoing Relation(s)
nigerapyrone E (CHEBI:69260) has role Aspergillus metabolite (CHEBI:76956)
nigerapyrone E (CHEBI:69260) has role antineoplastic agent (CHEBI:35610)
nigerapyrone E (CHEBI:69260) is a 2-pyranones (CHEBI:75885)
nigerapyrone E (CHEBI:69260) is a methyl ketone (CHEBI:51867)
IUPAC Name 
4-methoxy-3-methyl-6-[(1E)-3-oxobut-1-en-1-yl]-2H-pyran-2-one
Registry NumbersSources
Reaxys:21856158Reaxys
Citations