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Entry
CA00255                                                            

Classification
Carotenoid Name
4-Ketotorulene
IUPAC name 3',4'-Didehydro-beta,psi-caroten-4-one
Formula
C40H52O
Molecular Weight 
548.816 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
14 including one ketone (14 in total)
Number of
conjugated multiple bonds 
14 including one ketone (14 in total)
Isomers 
  • Constitutional isomer: CA00160, CA00254, CA00320, CA00364, CA00460, CA00540, CA00724, CA00729
  • InChI
    InChI=1S/C40H52O/c1-31(2)17-13-20-34(5)23-15-25-35(6)24-14-21-32(3)18-11-12-19-33(4)22-16-26-36(7)27-28-38-37(8)39(41)29-30-40(38,9)10/h11-28H,29-30H2,1-10H3/b12-11+,20-13+,21-14+,22-16+,25-15+,28-27+,32-18+,33-19+,34-23+,35-24+,36-26+
    InChIKey
    PQLCIULTTLEVLF-DRTFDKPYSA-N
    Canonical SMILES
    C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)C(=O)CCC1(C)C)/C)/C)/C=C/C=C(/C=C/C=C(/C=C/C=C(C)C)\C)\C
    XLogP
    12.645
    Hydrogen Bond donors
    (Lipinski's definition)
    0
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    1
    LipinskiFailures
    2
    Complexity of molecule
    0.065
    Number of heavy atoms
    41
    TPSA
    (Topological Polar Surface Area) 
    17.070 Å2
    Source organisms

    References

    CAS
    16840-81-6
    Links to other DB
    KNApSAcK: C00022971

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