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Entry
CA01196                                                            

Classification
Carotenoid Name
9-Apoastaxanthinonne
IUPAC name (3S)-9-Apo-3-hydroxy-beta-caroten-4,9-dione
Formula
C13H18O3
Molecular Weight 
222.274 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 
    4 including two ketones (4 in total)
    Number of
    conjugated multiple bonds 
    4 including two ketones (4 in total)
    Isomers 
    InChI
    InChI=1S/C13H18O3/c1-8(14)5-6-10-9(2)12(16)11(15)7-13(10,3)4/h5-6,11,15H,7H2,1-4H3/b6-5+/t11-/m0/s1
    InChIKey
    IJMNXZHEDVWINS-QRGHLMKCSA-N
    Canonical SMILES
    CC(=O)/C=C/C1=C(C)C(=O)[C@H](CC1(C)C)O
    XLogP
    1.131
    Hydrogen Bond donors
    (Lipinski's definition)
    1
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    3
    LipinskiFailures
    0
    Complexity of molecule
    0.176
    Number of heavy atoms
    16
    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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