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Entry
CA00765                                                            
Classification
Carotenoid Name
19-Butanoyloxymytiloxanthin
IUPAC name (3R,3'S,5'R)-19-Butanoyloxy-3,3',8'-trihydroxy-7,8-didehydro-beta,kappa-caroten-6'-one
Formula
C42H58O5
Molecular Weight 
642.884 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
8 including one ketone (8 in total)
Number of
conjugated multiple bonds 
10 including one ketone (10 in total)
Isomers 
  • Constitutional isomer: CA00358, CA00429, CA00999
    • InChI

    InChIKey

    Canonical SMILES

    XLogP
    8.845
    Hydrogen Bond donors
    (Lipinski's definition)
    2
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    5
    LipinskiFailures
    2
    Complexity of molecule
    0.267
    Number of heavy atoms
    47
    TPSA
    (Topological Polar Surface Area) 
    83.830 Å2
    Reaction
    Pathway
    Major carotenoid information

    Minor carotenoid information

    Source organisms
    Phakellia steliderma  - Sea sponge (Porifera - Axinellidae)
    References

    CAS
    -
    Links to other DB

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