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CHEBI:155857 - dehydrocitreoisocoumarin

ChEBI IDCHEBI:155857
ChEBI Namedehydrocitreoisocoumarin
Stars
DefinitionA member of the class of isocoumarins that is 1H-isochromen-1-one substituted by a 2,4-dioxopentyl group at position 3 and by hydroxy groups at positions 6 and 8.
Last Modified16 June 2020
SubmitterKristian Axelsen
DownloadsMolfile
FormulaC14H12O6
Net Charge0
Average Mass276.244
Monoisotopic Mass276.06339
SMILESCC(=O)CC(=O)Cc1cc2cc(O)cc(O)c2c(=O)o1
InChIInChI=1S/C14H12O6/c1-7(15)2-9(16)5-11-4-8-3-10(17)6-12(18)13(8)14(19)20-11/h3-4,6,17-18H,2,5H2,1H3
InChIKeyXEKXZRSDQWXNPC-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Aspergillus nidulans (ncbitaxon:162425) - PubMed (22510154)
Roles Classification
Biological Role:
Aspergillus metabolite  Any fungal metabolite produced during a metabolic reaction in the mould, Aspergillus .
ChEBI Ontology
Outgoing Relation(s)
dehydrocitreoisocoumarin (CHEBI:155857) has role Aspergillus metabolite (CHEBI:76956)
dehydrocitreoisocoumarin (CHEBI:155857) is a heptaketide (CHEBI:59872)
dehydrocitreoisocoumarin (CHEBI:155857) is a isocoumarins (CHEBI:38758)
dehydrocitreoisocoumarin (CHEBI:155857) is a methyl ketone (CHEBI:51867)
dehydrocitreoisocoumarin (CHEBI:155857) is a phenols (CHEBI:33853)
dehydrocitreoisocoumarin (CHEBI:155857) is a β-diketone (CHEBI:67265)
IUPAC Name 
1-(6,8-dihydroxy-1-oxo-1H-isochromen-3-yl)pentane-2,4-dione
Synonym  Source
1-(6,8-dihydroxy-1-oxo-1H-2-benzopyran-3-yl)pentane-2,4-dioneIUPAC
UniProt Name  Source
dehydrocitreoisocoumarinUniProt
Citations