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CHEBI:152053 - agnestin B

ChEBI IDCHEBI:152053
ChEBI Nameagnestin B
Stars
DefinitionA member of the class of xanthones that is agnestin A in which the double bond between positions 3 and 4 has been reduced and the carboxlic acid group at position 1 forms a single bond with the carbon atom at position 3 resulting in a cyclic ester. It has been isolated from the fungus Paecilomyces variotti.
Last Modified4 June 2020
SubmitterKristian Axelsen
DownloadsMolfile
FormulaC15H12O6
Net Charge0
Average Mass288.255
Monoisotopic Mass288.06339
SMILESC[C@@]12Cc3oc4cccc(O)c4c(=O)c3[C@@H](C(=O)O1)[C@H]2O
InChIInChI=1S/C15H12O6/c1-15-5-8-10(11(13(15)18)14(19)21-15)12(17)9-6(16)3-2-4-7(9)20-8/h2-4,11,13,16,18H,5H2,1H3/t11-,13-,15+/m1/s1
InChIKeyOYXUFBCXEHRKBW-KYOSRNDESA-N
Species of MetaboliteComponentSourceComments
Paecilomyces variotti (ncbitaxon:264951) - PubMed (30746079)
Roles Classification
Biological Role:
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)
agnestin B (CHEBI:152053) has role fungal metabolite (CHEBI:76946)
agnestin B (CHEBI:152053) is a organic heterotetracyclic compound (CHEBI:38163)
agnestin B (CHEBI:152053) is a phenols (CHEBI:33853)
agnestin B (CHEBI:152053) is a secondary alcohol (CHEBI:35681)
agnestin B (CHEBI:152053) is a xanthones (CHEBI:51149)
agnestin B (CHEBI:152053) is a γ-lactone (CHEBI:37581)
IUPAC Name 
(1R,4S,12R)-10,12-dihydroxy-4-methyl-4H-1,4-methanooxepino[4,5-b]chromene-2,11(1H,5H)-dione
Synonym  Source
(1R,4S,12R)-10,12-dihydroxy-4-methyl-4H-1,4-methanooxepino[4,5-b][1]benzopyran-2,11(1H,5H)-dioneIUPAC
Citations