Carotenoids obi
All carotenoids     All organisms   Feedback
Carotenoids DB          Carotenoids DB: CA01202   
[   About  |   Help  |   Search carotenoid entry  |   Search organism entry  |   Search similar carotenoids  |   Predict biological activities of this carotenoid  |   Search possible pathways   ]
Entry
CA01202                                                            

Classification
Carotenoid Name
10'-Apoastaxanthinal
IUPAC name (3S)-10'-Apo-3-hydroxy-4-keto-beta-caroten-10'-al
Formula
C27H34O3
Molecular Weight 
406.542 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 
    10 including one aldehyde and one ketone (10 in total)
    Number of
    conjugated multiple bonds 
    10 including one aldehyde and on ketone (10 in total)
    Isomers 
    InChI
    InChI=1S/C27H34O3/c1-20(11-7-8-12-21(2)15-10-18-28)13-9-14-22(3)16-17-24-23(4)26(30)25(29)19-27(24,5)6/h7-18,25,29H,19H2,1-6H3/b8-7+,13-9+,15-10+,17-16+,20-11+,21-12+,22-14+/t25-/m0/s1
    InChIKey
    ZHKFZFYUBBVZGB-QTMFVFHKSA-N
    Canonical SMILES
    O=C/C=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
    6.290
    Hydrogen Bond donors
    (Lipinski's definition)
    1
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    3
    LipinskiFailures
    1
    Complexity of molecule
    0.094
    Number of heavy atoms
    30
    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

       Search other references with Google Scholar