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Entry
CA00791                                                            

Classification
Carotenoid Name
Methyl apo-8'-lycopenoate
IUPAC name Methyl 8'-apo-psi-caroten-8'-oate
Formula
C31H42O2
Molecular Weight 
446.646 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
10 including one carboxylic acid methyl (10 in total)
Number of
conjugated multiple bonds 
10 including one carboxylic acid methyl (10 in total)
Isomers 
  • Constitutional isomer: CA00836, CA00835
  • InChI
    InChI=1S/C31H42O2/c1-25(2)15-11-18-28(5)20-13-22-29(6)21-12-19-26(3)16-9-10-17-27(4)23-14-24-30(7)31(32)33-8/h9-10,12-17,19-24H,11,18H2,1-8H3/b10-9+,19-12+,22-13+,23-14+,26-16+,27-17+,28-20+,29-21+,30-24+
    InChIKey
    JJVFBFRZNDECHL-ZRSCZNPVSA-N
    Canonical SMILES
    COC(=O)/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
    9.850
    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
    33
    TPSA
    (Topological Polar Surface Area) 
    26.300 Å2
    Source organisms

    References

    CAS
    103834-57-7
    Links to other DB
    KNApSAcK: C00023120

       Search other references with Google Scholar