azanigerone D (CHEBI:133855)

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ChEBI Name	azanigerone D

ChEBI ID	CHEBI:133855

Definition	An 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-7-methyl-6,8-dioxo-2,6,7,8-tetrahydroisoquinoline-3-carboxylic acid.

Stars	This entity has been manually annotated by the ChEBI Team.

Submitter	Julian Brandl

Supplier Information

Download	Molfile XML SDF

Formula

C19H23NO6

Net Charge

Average Mass

361.390

Monoisotopic Mass

361.15254

InChI

InChI=1S/C19H23NO6/c1-5-10(2)6-11(3)18(25)26-19(4)15(21)8-12-7-14(17(23)24)20-9-13(12)16(19)22/h7-11,20H,5-6H2,1-4H3,(H,23,24)

InChIKey

AUMZHLMRKNTBMN-UHFFFAOYSA-N

SMILES

C1=2C(=CC(C(C1=O)(OC(C(CC(CC)C)C)=O)C)=O)C=C(NC2)C(O)=O

Metabolite of Species	Details
Aspergillus niger ATCC 1015 (NCBI:txid380704)	See: PubMed

Roles Classification
Chemical Role(s):	Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Bronsted base). (via oxoacid )

Biological Role(s):	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. (via azaphilone )

ChEBI Ontology
Outgoing	azanigerone D (CHEBI:133855) has role Aspergillus metabolite (CHEBI:76956) azanigerone D (CHEBI:133855) is a β-diketone (CHEBI:67265) azanigerone D (CHEBI:133855) is a azaphilone (CHEBI:50941) azanigerone D (CHEBI:133855) is a carboxylic ester (CHEBI:33308) azanigerone D (CHEBI:133855) is a cyclic ketone (CHEBI:3992) azanigerone D (CHEBI:133855) is a dioxo monocarboxylic acid (CHEBI:35951) azanigerone D (CHEBI:133855) is a isoquinolines (CHEBI:24922) azanigerone D (CHEBI:133855) is a polyketide (CHEBI:26188)

IUPAC Name

7-[(2,4-dimethylhexanoyl)oxy]-7-methyl-6,8-dioxo-2,6,7,8-tetrahydroisoquinoline-3-carboxylic acid

Registry Number	Type	Source
22929036	Reaxys Registry Number	Reaxys

Citation	Type	Source
22921072	PubMed citation	Europe PMC

Last Modified

02 March 2017