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Entry
CA01146                                                            

Classification
Carotenoid Name
Acycloretinal
IUPAC name 15-Apo-psi-caroten-15-al
Formula
C20H28O
Molecular Weight 
284.424 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
6 in cluding an aldehyde (6 intotla)
Number of
conjugated multiple bonds 
6 in cluding an aldehyde (6 intotla)
Isomers 
  • Constitutional isomer: CA00807, CA01149, CA01139
  • InChI
    InChI=1S/C20H28O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h7-9,11-16H,6,10H2,1-5H3/b12-7+,14-8+,18-11+,19-13+,20-15+
    InChIKey
    LQAJUQDHCUNJJY-OVWFGJEDSA-N
    Canonical SMILES
    O=C/C=C(/C=C/C=C(/C=C/C=C(/CCC=C(C)C)\C)\C)\C
    XLogP
    6.261
    Hydrogen Bond donors
    (Lipinski's definition)
    0
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    1
    LipinskiFailures
    1
    Complexity of molecule
    0.000
    Number of heavy atoms
    21
    TPSA
    (Topological Polar Surface Area) 
    17.070 Å2
    Source organisms

    References

    CAS

    Links to other DB

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