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Entry
CA00793                                                            

Classification
Carotenoid Name
Methyl apo-6'-lycopenoate
IUPAC name Methyl 6'-apo-psi-caroten-6'-oate
Formula
C33H44O2
Molecular Weight 
472.682 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
11 including one ketone (11 in total)
Number of
conjugated multiple bonds 
11 including one ketone (11 in total)
Isomers 
  • Constitutional isomer: CA00286
  • InChI
    InChI=1S/C33H44O2/c1-27(2)15-11-18-30(5)21-13-23-31(6)22-12-19-28(3)16-9-10-17-29(4)20-14-24-32(7)25-26-33(34)35-8/h9-10,12-17,19-26H,11,18H2,1-8H3/b10-9+,19-12+,20-14+,23-13+,26-25+,28-16+,29-17+,30-21+,31-22+,32-24+
    InChIKey
    SLFLEAITCHGGJK-VCZKBJCCSA-N
    Canonical SMILES
    COC(=O)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/CCC=C(C)C)\C)\C)\C)/C)/C
    XLogP
    10.755
    Hydrogen Bond donors
    (Lipinski's definition)
    0
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    2
    LipinskiFailures
    2
    Complexity of molecule
    0.000
    Number of heavy atoms
    35
    TPSA
    (Topological Polar Surface Area) 
    26.300 Å2
    Source organisms

    References

    CAS
    22255-21-6
    Links to other DB
    KNApSAcK: C00023106

       Search other references with Google Scholar