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Entry
CA01199                                                            

Classification
Carotenoid Name
15-Apoastaxanthinal
IUPAC name (3S)-15-Apo-3-hydroxy-4-keto-beta-caroten-15-al
Formula
C20H26O3
Molecular Weight 
314.408 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 
    7 including two ketones (7 in total)
    Number of
    conjugated multiple bonds 
    7 including two ketones (7 in total)
    Isomers 
  • Constitutional isomer: CA01038
  • InChI
    InChI=1S/C20H26O3/c1-14(7-6-8-15(2)11-12-21)9-10-17-16(3)19(23)18(22)13-20(17,4)5/h6-12,18,22H,13H2,1-5H3/b8-6+,10-9+,14-7+,15-11+/t18-/m0/s1
    InChIKey
    XRPYWYMJSQASNT-JTFMDHOQSA-N
    Canonical SMILES
    O=C/C=C(/C=C/C=C(/C=C/C1=C(C)C(=O)[C@H](CC1(C)C)O)\C)\C
    XLogP
    3.816
    Hydrogen Bond donors
    (Lipinski's definition)
    1
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    3
    LipinskiFailures
    0
    Complexity of molecule
    0.122
    Number of heavy atoms
    23
    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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