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Carotenoids DB          Carotenoids DB: CA00543   
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Entry
CA00543                                                            
Classification
Carotenoid Name
Ketocynthiaxanthin;
4-Ketoalloxanthin
IUPAC name 3,3'-Dihydroxy-7,8,7',8'-tetradehydro-beta,beta-caroten-4-one
Formula
C40H50O3
Molecular Weight 
578.8 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
7 and 2 including one ketone (9 in total)
Number of
conjugated multiple bonds 
12 including one ketone (12 in total)
Isomers 
  • Constitutional isomer: CA00297, CA00483, CA00636, CA00735, CA00784
    • InChI

    InChIKey

    Canonical SMILES

    XLogP
    10.062
    Hydrogen Bond donors
    (Lipinski's definition)
    2
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    3
    LipinskiFailures
    1
    Complexity of molecule
    0.323
    Number of heavy atoms
    43
    TPSA
    (Topological Polar Surface Area) 
    57.530 Å2
    Reaction
  • Product: CR00147
    • Pathway
    Major carotenoid information

    Minor carotenoid information

    Source organisms
    Clione limacina (Ref.635) - gastropods (Mollusca - Clionidae)
    Paedoclione doliiformis (Ref.635) - gastropods (Mollusca - Clionidae)
    Some marine animals  - - (Chordata - Unclassified chordata)
    References
  • Ref.635: Takashi Maoka, Takashi Kuwahara, and Masanao Narita, Mar. Drugs 2014, 12, 1460-1470, "Carotenoids of Sea Angels Clione limacina and Paedoclione doliiformis from the Perspective of the Food Chain", doi:10.3390/md12031460.
    • CAS
    33661-42-6
    Links to other DB
    LipidBank: VCA0071
    MassBank: CA000137

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