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Entry
CA00836                                                            

Classification
Carotenoid Name
Methyl beta-apo-8'-carotenoate
IUPAC name Methyl 8'-apo-beta-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: CA00791, CA00835
  • InChI
    InChI=1S/C31H42O2/c1-24(14-9-10-15-25(2)18-12-19-28(5)30(32)33-8)16-11-17-26(3)21-22-29-27(4)20-13-23-31(29,6)7/h9-12,14-19,21-22H,13,20,23H2,1-8H3/b10-9+,16-11+,18-12+,22-21+,24-14+,25-15+,26-17+,28-19+
    InChIKey
    WWGLUXSMFKKERG-SEFCXUIZSA-N
    Canonical SMILES
    COC(=O)/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C)/C)/C
    XLogP
    9.924
    Hydrogen Bond donors
    (Lipinski's definition)
    0
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    2
    LipinskiFailures
    1
    Complexity of molecule
    0.080
    Number of heavy atoms
    33
    TPSA
    (Topological Polar Surface Area) 
    26.300 Å2
    Source organisms

    References

    CAS
    4273-73-8
    Links to other DB
    KNApSAcK: C00023115

       Search other references with Google Scholar