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Entry
CA00548                                                            
Classification
Carotenoid Name
Semi-astacene
IUPAC name 3,3'-Dihydroxy-2,3-didehydro-beta,beta-carotene-4,4'-dione
Formula
C40H50O4
Molecular Weight 
594.8 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
14 including two ketones (14 in total)
Number of
conjugated multiple bonds 
14 including two ketones (14 in total)
Isomers 
  • Constitutional isomer: CA00495, CA00494, CA00493
    • InChI

    InChIKey

    Canonical SMILES

    XLogP
    10.847
    Hydrogen Bond donors
    (Lipinski's definition)
    2
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    4
    LipinskiFailures
    1
    Complexity of molecule
    0.319
    Number of heavy atoms
    44
    TPSA
    (Topological Polar Surface Area) 
    74.600 Å2
    Reaction
    Pathway
    Major carotenoid information

    Minor carotenoid information

    Source organisms

    References

    CAS
    80794-83-8
    Links to other DB

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