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Entry
CA01042                                                            

Classification
Carotenoid Name
(11Z)-Retinyl palmitate;
11-cis-Retinyl palmitate
IUPAC name (11Z)-15-Apo-15-hexadecanoyloxy-beta-carotene
Formula
C36H60O2
Molecular Weight 
524.84 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
5
Number of
conjugated multiple bonds 
5
Isomers 
  • Cis/trans isomer: CA01043
  • InChI
    InChI=1S/C36H60O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-25-35(37)38-30-28-32(3)23-20-22-31(2)26-27-34-33(4)24-21-29-36(34,5)6/h20,22-23,26-28H,7-19,21,24-25,29-30H2,1-6H3/b23-20-,27-26+,31-22+,32-28+
    InChIKey
    VYGQUTWHTHXGQB-SXFSSFKVSA-N
    Canonical SMILES
    CCCCCCCCCCCCCCCC(=O)OC/C=C(/C=C\C=C(\C=C\C1=C(C)CCCC1(C)C)/C)\C
    XLogP
    14.548
    Hydrogen Bond donors
    (Lipinski's definition)
    0
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    2
    LipinskiFailures
    2
    Complexity of molecule
    0.061
    Number of heavy atoms
    38
    TPSA
    (Topological Polar Surface Area) 
    26.300 Å2
    Source organisms

    References

    CAS
    51249-33-3
    Links to other DB

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