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Entry
CA01111                                                            
Classification
Carotenoid Name
2,4,4-trimethyl-3-(3-oxobutyl)-2-cyclohexen-1-one
IUPAC name 9-Apo-7,8,-dihydro-3-oxo-beta-caroten-9-one
Formula
C13H20O2
Molecular Weight 
208.29 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
2 including one ketone (2 in total)
Number of
conjugated multiple bonds 
2 including one ketone (2 in total)
Isomers 
  • Constitutional isomer: CA00804, CA00998, CA01107, CA01165, CA01117, CA01134, CA01173
    • InChI

    InChIKey

    Canonical SMILES

    XLogP
    1.389
    Hydrogen Bond donors
    (Lipinski's definition)
    0
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    2
    LipinskiFailures
    0
    Complexity of molecule
    0.171
    Number of heavy atoms
    15
    TPSA
    (Topological Polar Surface Area) 
    34.140 Å2
    Reaction
    Pathway
    Major carotenoid information

    Minor carotenoid information

    Source organisms
    Phormidium sp. (Ref.532) - Cyanobacteria (Cyanobacteria - Oscillatoriaceae)
    References
  • 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
    72008-46-9
    Links to other DB

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