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CHEBI:68219 - aspergillusene B

ChEBI IDCHEBI:68219
ChEBI Nameaspergillusene B
Stars
DefinitionA sesquiterpenoid that is 1-benzofuran substituted by a methyl group at position 3, a 3-methylbutyl group at position 2 and a carboxy group at position 6. An Aspergillus metabolite isolated from the sea fan derived fungus Aspergillus sydowii.
Last Modified13 January 2014
DownloadsMolfile
FormulaC15H18O3
Net Charge0
Average Mass246.306
Monoisotopic Mass246.12559
SMILESCc1c(CCC(C)C)oc2cc(C(=O)O)ccc12
InChIInChI=1S/C15H18O3/c1-9(2)4-7-13-10(3)12-6-5-11(15(16)17)8-14(12)18-13/h5-6,8-9H,4,7H2,1-3H3,(H,16,17)
InChIKeyPLDCIRZIXZQVGV-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Aspergillus sydowii (ncbitaxon:75750) - PubMed (21718031) Ethyl acetate extract of culture broth, fungus isolated from a sea fan, Annella sp. Strain: PSU F154
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Role:
Aspergillus metabolite  Any fungal metabolite produced during a metabolic reaction in the mould, Aspergillus .
ChEBI Ontology
Outgoing Relation(s)
aspergillusene B (CHEBI:68219) has role Aspergillus metabolite (CHEBI:76956)
aspergillusene B (CHEBI:68219) is a 1-benzofurans (CHEBI:38830)
aspergillusene B (CHEBI:68219) is a monocarboxylic acid (CHEBI:25384)
aspergillusene B (CHEBI:68219) is a sesquiterpenoid (CHEBI:26658)
IUPAC Name 
3-methyl-2-(3-methylbutyl)-1-benzofuran-6-carboxylic acid
Registry NumbersSources
Reaxys:21708355Reaxys
Citations