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Entry
CA01200                                                            

Classification
Carotenoid Name
14'-Apoastaxanthinal
IUPAC name (3S)-14'-Apo-3-hydroxy-4-keto-beta-caroten-14'-al
Formula
C22H28O3
Molecular Weight 
340.444 g/mol
Structure   
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 
    8 including one aldehyde and one ketone (8 in total)
    Number of
    conjugated multiple bonds 
    8 including one aldehyde and one ketone (8 in total)
    Isomers 
    InChI
    InChI=1S/C22H28O3/c1-16(9-6-7-14-23)10-8-11-17(2)12-13-19-18(3)21(25)20(24)15-22(19,4)5/h6-14,20,24H,15H2,1-5H3/b7-6+,10-8+,13-12+,16-9+,17-11+/t20-/m0/s1
    InChIKey
    XTUFFSHGWCNQDX-ZYHWXBRWSA-N
    Canonical SMILES
    O=C/C=C/C=C(/C=C/C=C(/C=C/C1=C(C)C(=O)[C@H](CC1(C)C)O)\C)\C
    XLogP
    4.510
    Hydrogen Bond donors
    (Lipinski's definition)
    1
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    3
    LipinskiFailures
    0
    Complexity of molecule
    0.113
    Number of heavy atoms
    25
    TPSA
    (Topological Polar Surface Area) 
    54.370 Å2
    Source organisms
    Thermal degraded product (Ref.629) - Thermal degraded product
    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

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