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Entry
CA01104                                                            
Classification
Carotenoid Name
9-Apoastaxanthinone;
3-Hydroxy-4-oxo-β-Ionone;
3-hydroxy-4-oxo-beta-Ionone
IUPAC name (3S)-9-Apo-3-hydroxy-beta-caroten-4,9-dione;
9-Apo-3-Hydroxy-4-oxo-beta-caroten-9-one
Formula
C13H18O3
Molecular Weight 
222.274 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
  • An auto-oxidized product reacted with atmospheric oxygen at 55℃ in the dark for 35 days (Ref.629).
    • Number of
    conjugated double bonds 
    4 including one ketone (4 in total)
    Number of
    conjugated multiple bonds 
    4 including one ketone (4 in total)
    Isomers 
  • Constitutional isomer: CA01020
    • InChI

    InChIKey

    Canonical SMILES

    XLogP
    1.131
    Hydrogen Bond donors
    (Lipinski's definition)
    1
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    3
    LipinskiFailures
    0
    Complexity of molecule
    0.176
    Number of heavy atoms
    16
    TPSA
    (Topological Polar Surface Area) 
    54.370 Å2
    Reaction
  • Product: CR00087
    • Pathway
    Major carotenoid information

    Minor carotenoid information

    Source organisms
    Thermal degraded product (Ref.629) - Thermal degraded product (Unclassified non-living matter - Unclassified non-living matter)
    References
  • Ref.629: H. Ethoh, M.Suhara, S. Tokuyama, H. Kato, R. Nakahigashi, Y. Maejima, M. Ishikura, Y. Yarada, and T. Maoka, Journal of Oleo Science 61, (1), 17-21 (2012), "Auto-oxidation Products of Astaxanthin".
    • CAS

    Links to other DB

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