Carotenoids obi
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Carotenoids DB          Carotenoids DB: CA01106   
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Entry
CA01106                                                            
Classification
Carotenoid Name
4-oxo-β-Ionone;
4-oxo-beta-Ionone
IUPAC name 9-Apo-4-oxo-beta-caroten-9-one
Formula
C13H18O2
Molecular Weight 
206.274 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
4 incluing two ketones (4 in total)
Number of
conjugated multiple bonds 
4 incluing two ketones (4 in total)
Isomers 
  • Constitutional isomer: CA01179
    • InChI

    InChIKey

    Canonical SMILES

    XLogP
    1.677
    Hydrogen Bond donors
    (Lipinski's definition)
    0
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    2
    LipinskiFailures
    0
    Complexity of molecule
    0.182
    Number of heavy atoms
    15
    TPSA
    (Topological Polar Surface Area) 
    34.140 Å2
    Reaction
  • Product: CR00086
    • Pathway
    Major carotenoid information

    Minor carotenoid information

    Source organisms
    Phormidium sp. (Ref.532) - Cyanobacteria (Cyanobacteria - Oscillatoriaceae)
    Homarus sp. (Ref.531) - Crustacean: Lobster (Arthropoda - Nephropidae)
    References
  • Ref.531: Shamima Begum,a Michele Cianci, Bo Durbeej, Olle Falklof, Alfons Hadener, John R. Helliwell, Madeleine Helliwell, Andrew C. Regana and C. Ian F. Watta, Phys. Chem. Chem. Phys, 2015, 17, 16723, "On the origin and variation of colors in lobster carapace".
  • Ref.532: C. Höckelmann andF. Jüttner, Flavour and Fragrance Journal, Volume 20, Issue 4, pages 387–394, July/August 2005, "Off-flavours in water: hydroxyketones and β-ionone derivatives as new odour compounds of freshwater cyanobacteria".
    • CAS

    Links to other DB

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