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CHEBI:133854 - azanigerone C

ChEBI IDCHEBI:133854
ChEBI Nameazanigerone C
Stars
DefinitionAn azaphilone that is the ester obtained by formal condensation of the carboxy group of 2,4-dimethylhexanoic acid with the tertiary hydroxy group of 7-hydroxy-3-(1,2-dihydroxypropyl)-7-methyl-6H-2-benzopyran-6,8(7H)-dione.
Last Modified2 March 2017
SubmitterJubra
DownloadsMolfile
FormulaC21H28O7
Net Charge0
Average Mass392.448
Monoisotopic Mass392.18350
SMILESCCC(C)CC(C)C(=O)OC1(C)C(=O)C=C2C=C(C(O)C(C)O)OC=C2C1=O
InChIInChI=1S/C21H28O7/c1-6-11(2)7-12(3)20(26)28-21(5)17(23)9-14-8-16(18(24)13(4)22)27-10-15(14)19(21)25/h8-13,18,22,24H,6-7H2,1-5H3
InChIKeyBQPLVAHGIZMMKM-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Aspergillus niger ATCC 1015 (ncbitaxon:380704) - PubMed (22921072)
Roles Classification
Biological Roles:
Aspergillus metabolite  Any fungal metabolite produced during a metabolic reaction in the mould, Aspergillus .
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)
azanigerone C (CHEBI:133854) has role Aspergillus metabolite (CHEBI:76956)
azanigerone C (CHEBI:133854) is a 2-benzopyran (CHEBI:38444)
azanigerone C (CHEBI:133854) is a azaphilone (CHEBI:50941)
azanigerone C (CHEBI:133854) is a carboxylic ester (CHEBI:33308)
azanigerone C (CHEBI:133854) is a cyclic ketone (CHEBI:3992)
azanigerone C (CHEBI:133854) is a glycol (CHEBI:13643)
azanigerone C (CHEBI:133854) is a polyketide (CHEBI:26188)
azanigerone C (CHEBI:133854) is a secondary alcohol (CHEBI:35681)
azanigerone C (CHEBI:133854) is a β-diketone (CHEBI:67265)
IUPAC Name 
3-(1,2-dihydroxypropyl)-7-methyl-6,8-dioxo-7,8-dihydro-6H-2-benzopyran-7-yl 2,4-dimethylhexanoate
Registry NumbersSources
Reaxys:22929035Reaxys
Citations