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Entry
CA01201                                                            

Classification
Carotenoid Name
12'-Apoastaxanthinal
IUPAC name (3S)-12'-Apo-3-hydroxy-4-keto-beta-caroten-12'-al
Formula
C25H32O3
Molecular Weight 
380.506 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 
    9 including two ketones (9 in total)
    Number of
    conjugated multiple bonds 
    9 including two ketones (9 in total)
    Isomers 
    InChI
    InChI=1S/C25H32O3/c1-18(10-7-8-11-20(3)17-26)12-9-13-19(2)14-15-22-21(4)24(28)23(27)16-25(22,5)6/h7-15,17,23,27H,16H2,1-6H3/b8-7+,12-9+,15-14+,18-10+,19-13+,20-11+/t23-/m0/s1
    InChIKey
    GTOIUXBIUCWSNU-MICLCECWSA-N
    Canonical SMILES
    O=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C1=C(C)C(=O)[C@H](CC1(C)C)O)\C)\C)/C
    XLogP
    5.385
    Hydrogen Bond donors
    (Lipinski's definition)
    1
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    3
    LipinskiFailures
    1
    Complexity of molecule
    0.100
    Number of heavy atoms
    28
    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

    Links to other DB
    MassBank: CA000007

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