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Entry
CA00795                                                            

Classification
Carotenoid Name
10'-Apolycopen-10'-oic acid;
apo-10'-lycopenoic acid
IUPAC name 10'-Apo-psi-caroten-10'-oic acid
Formula
C27H36O2
Molecular Weight 
392.558 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
  • Induce cell cycle arrest in cancer cells (Ref.415).
  • Number of
    conjugated double bonds 
    9 including one carboxylic acid (9 in total)
    Number of
    conjugated multiple bonds 
    9 including one carboxylic acid (9 in total)
    Isomers 
  • Constitutional isomer: CA00846, CA00847
  • InChI
    InChI=1S/C27H36O2/c1-22(2)12-9-15-24(4)17-11-19-25(5)18-10-16-23(3)13-7-8-14-26(6)20-21-27(28)29/h7-8,10-14,16-21H,9,15H2,1-6H3,(H,28,29)/b8-7+,16-10+,19-11+,21-20+,23-13+,24-17+,25-18+,26-14+
    InChIKey
    BYCCROCAWYNZBN-VLDOOJOESA-N
    Canonical SMILES
    C/C(=C\C=C\C=C(\C=C\C(=O)O)/C)/C=C/C=C(/C=C/C=C(/CCC=C(C)C)\C)\C
    XLogP
    8.654
    Hydrogen Bond donors
    (Lipinski's definition)
    1
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    2
    LipinskiFailures
    2
    Complexity of molecule
    0.000
    Number of heavy atoms
    29
    TPSA
    (Topological Polar Surface Area) 
    37.300 Å2
    Source organisms

    References
  • Ref.415 : Takuji Tanaka, Masahito Shnimizu, and Hisataka Moriwaki, Molecules 2012, 17, 3202-3242; doi:10.3390/molecules17033202, "Cancer Chemoprevention by Carotenoids".
  • CAS
    -
    Links to other DB

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