azanigerone B (CHEBI:133853)

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ChEBI Name	azanigerone B

ChEBI ID	CHEBI:133853

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-3-(2-hydroxypropyl)-7-methyl-6H-2-benzopyran-6,8(7H)-dione.

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

Submitter	Julian Brandl

Supplier Information

Download	Molfile XML SDF

Formula

C21H28O6

Net Charge

Average Mass

376.444

Monoisotopic Mass

376.18859

InChI

InChI=1S/C21H28O6/c1-6-12(2)7-13(3)20(25)27-21(5)18(23)10-15-9-16(8-14(4)22)26-11-17(15)19(21)24/h9-14,22H,6-8H2,1-5H3

InChIKey

BIATXOJBBJSKDT-UHFFFAOYSA-N

SMILES

C1=2C(=CC(C(C1=O)(OC(C(CC(CC)C)C)=O)C)=O)C=C(OC2)CC(O)C

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

Roles Classification
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 B (CHEBI:133853) has role Aspergillus metabolite (CHEBI:76956) azanigerone B (CHEBI:133853) is a β-diketone (CHEBI:67265) azanigerone B (CHEBI:133853) is a 2-benzopyran (CHEBI:38444) azanigerone B (CHEBI:133853) is a azaphilone (CHEBI:50941) azanigerone B (CHEBI:133853) is a carboxylic ester (CHEBI:33308) azanigerone B (CHEBI:133853) is a cyclic ketone (CHEBI:3992) azanigerone B (CHEBI:133853) is a polyketide (CHEBI:26188) azanigerone B (CHEBI:133853) is a secondary alcohol (CHEBI:35681)

IUPAC Name

3-(2-hydroxypropyl)-7-methyl-6,8-dioxo-7,8-dihydro-6H-2-benzopyran-7-yl 2,4-dimethylhexanoate

Registry Number	Type	Source
22929034	Reaxys Registry Number	Reaxys

Citation	Type	Source
22921072	PubMed citation	Europe PMC

Last Modified

02 March 2017