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Entry
CA00463                                                            

Classification
Carotenoid Name
Tetradehydro-2,2,diketo-β-carotene;
Tetradehydro-2,2,diketo-beta-carotene
IUPAC name 3,4,3',4'-Tetradehydro-beta,beta-carotene-2,2'-dione
Formula
C40H48O2
Molecular Weight 
560.784 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
15 including two ketones (15 in total)
Number of
conjugated multiple bonds 
15 including two ketones (15 in total)
Isomers 
  • Constitutional isomer: CA01125, CA00725, CA00732, CA00775
  • InChI

    InChIKey

    Canonical SMILES

    XLogP
    10.716
    Hydrogen Bond donors
    (Lipinski's definition)
    0
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    2
    LipinskiFailures
    1
    Complexity of molecule
    0.333
    Number of heavy atoms
    42
    TPSA
    (Topological Polar Surface Area) 
    34.140 Å2
    Reaction
    Pathway
    Major carotenoid information

    Minor carotenoid information

    Source organisms
    Extatosoma tiaratum (Ref.308) - Insect: giant prickly stick insect (Arthropoda (Insecta) - Phasmatidae)
    References
  • Ref.308: Kayser, Hartmut, Zeitschrift fuer Naturforschung, C: Journal of Biosciences (1981), 36C(9-10), 755-64., "Carotenoids in the stick insect, Ectatosoma tiaratum. Isolation of β,ε-carotene-2-ol and β,ε-carotene-2-one".
  • CAS
    63596-34-9
    Links to other DB
    KNApSAcK: C00023044

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