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CHEBI:167909 - asnovolin I

ChEBI IDCHEBI:167909
ChEBI Nameasnovolin I
Stars
DefinitionA meroterpenoid with formula C25H34O6 isolated from the fungus Aspergillus novofumigatus. It is an intermediate produced in the biosynthetic pathway leading to the synthesis of novofumigatonin.
Last Modified9 April 2021
SubmitterAdnan
DownloadsMolfile
FormulaC25H34O6
Net Charge0
Average Mass430.541
Monoisotopic Mass430.23554
SMILES[H][C@@]12CC[C@H](C)[C@@]3(C[C@]4(C)C(C)=C(C(=O)O)C(=O)C(C)=C4O3)[C@@]1(C)CCC(=O)OC2(C)C
InChIInChI=1S/C25H34O6/c1-13-8-9-16-22(4,5)30-17(26)10-11-24(16,7)25(13)12-23(6)15(3)18(21(28)29)19(27)14(2)20(23)31-25/h13,16H,8-12H2,1-7H3,(H,28,29)/t13-,16-,23+,24-,25-/m0/s1
InChIKeyCQIYAXMUJHIADR-CQOOHDILSA-N
Species of MetaboliteComponentSourceComments
Aspergillus novofumigatus IBT 16806 (ncbitaxon:1392255) - PubMed (29968715)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Roles:
Aspergillus metabolite  Any fungal metabolite produced during a metabolic reaction in the mould, Aspergillus .
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
asnovolin I (CHEBI:167909) has role Aspergillus metabolite (CHEBI:76956)
asnovolin I (CHEBI:167909) is a cyclic ketone (CHEBI:3992)
asnovolin I (CHEBI:167909) is a meroterpenoid (CHEBI:64419)
asnovolin I (CHEBI:167909) is a monocarboxylic acid (CHEBI:25384)
asnovolin I (CHEBI:167909) is a organic heterotetracyclic compound (CHEBI:38163)
asnovolin I (CHEBI:167909) is a ε-lactone (CHEBI:50239)
asnovolin I (CHEBI:167909) is conjugate acid of asnovolin I(1−) (CHEBI:167684)
Incoming Relation(s)
asnovolin I(1−) (CHEBI:167684) is conjugate base of asnovolin I (CHEBI:167909)
IUPAC Name 
(2S,3aR,5a'S,7'S,9a'R)-1',1',3a,4,5a',7,7'-heptamethyl-3',6-dioxo-3',3a,4',5',5a',6,7',8',9',9a'-decahydro-1'H,3H-spiro[[1]benzofuran-2,6'-[2]benzoxepine]-5-carboxylic acid
Citations