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Entry
CA01198                                                            

Classification
Carotenoid Name
13-apoaxtaxanthinone
IUPAC name (3S)-13-Apo-3-hydroxy-beta-caroten-4,13-dione
Formula
C18H24O3
Molecular Weight 
288.372 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 
    6 including two ketones (6 in total)
    Number of
    conjugated multiple bonds 
    6 including two ketones (6 in total)
    Isomers 
  • Constitutional isomer: CA00870
  • InChI
    InChI=1S/C18H24O3/c1-12(7-6-8-13(2)19)9-10-15-14(3)17(21)16(20)11-18(15,4)5/h6-10,16,20H,11H2,1-5H3/b8-6+,10-9+,12-7+/t16-/m0/s1
    InChIKey
    XCKNHAHISXKJLT-JTEDGRHNSA-N
    Canonical SMILES
    C/C(=C\C=C\C(=O)C)/C=C/C1=C(C)C(=O)[C@H](CC1(C)C)O
    XLogP
    2.911
    Hydrogen Bond donors
    (Lipinski's definition)
    1
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    3
    LipinskiFailures
    0
    Complexity of molecule
    0.133
    Number of heavy atoms
    21
    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

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