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Entry
CA01195                                                            

Classification
Carotenoid Name
7-Apoastaxanthinal
IUPAC name (3S)-7-Apo-3-hydroxy-4-keto-beta-caroten-7-al
Formula
C10H14O3
Molecular Weight 
182.212 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 
    3 including one ketone and one aldehyde (3 in total)
    Number of
    conjugated multiple bonds 
    3 including one ketone and one aldehyde (3 in total)
    Isomers 
    InChI
    InChI=1S/C10H14O3/c1-6-7(5-11)10(2,3)4-8(12)9(6)13/h5,8,12H,4H2,1-3H3/t8-/m0/s1
    InChIKey
    PNYLZZYIHSNTOD-QMMMGPOBSA-N
    Canonical SMILES
    O=CC1=C(C)C(=O)[C@H](CC1(C)C)O
    XLogP
    0.678
    Hydrogen Bond donors
    (Lipinski's definition)
    1
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    3
    LipinskiFailures
    0
    Complexity of molecule
    0.222
    Number of heavy atoms
    13
    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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