agnestin A (CHEBI:152052)

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ChEBI Name	agnestin A

ChEBI ID	CHEBI:152052

Definition	A member of the class of xanthones that is 1,2-dihydro-9H-xanthen-9-one substituted by a carboxy group at position 1R, hydroxy groups at positions 2R and 8, and a methyl group at position 3. It has been isolated from the fungus Paecilomyces variotti.

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

Submitter	Kristian Axelsen

Supplier Information

Download	Molfile XML SDF

Formula

C15H12O6

Net Charge

Average Mass

288.255

Monoisotopic Mass

288.06339

InChI

InChI=1S/C15H12O6/c1-6-5-9-11(12(13(6)17)15(19)20)14(18)10-7(16)3-2-4-8(10)21-9/h2-5,12-13,16-17H,1H3,(H,19,20)/t12-,13+/m1/s1

InChIKey

PFGOJDXPCPCBJM-OLZOCXBDSA-N

SMILES

C1(=CC=CC2=C1C(C=3[C@H]([C@H](C(=CC3O2)C)O)C(O)=O)=O)O

Metabolite of Species	Details
Paecilomyces var.otti (NCBI:txid264951)	of strain K5103 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):	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	agnestin A (CHEBI:152052) has role fungal metabolite (CHEBI:76946) agnestin A (CHEBI:152052) is a monocarboxylic acid (CHEBI:25384) agnestin A (CHEBI:152052) is a phenols (CHEBI:33853) agnestin A (CHEBI:152052) is a secondary alcohol (CHEBI:35681) agnestin A (CHEBI:152052) is a xanthones (CHEBI:51149)

IUPAC Name

(1R,2R)-2,8-dihydroxy-3-methyl-9-oxo-2,9-dihydro-1H-xanthene-1-carboxylic acid

Last Modified

04 June 2020