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Entry
CA00837                                                            

Classification
Carotenoid Name
Apo-8'-violaxanthin
IUPAC name (3S,5R,6S)-5,6-Epoxy-3-hydroxy-8'-apo-beta-caroten-8'-al
Formula
C30H40O3
Molecular Weight 
448.62 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
9 including one aldehyde (9 in total)
Number of
conjugated multiple bonds 
9 including one aldehyde (9 in total)
Isomers 
  • Constitutional isomer: CA00028, CA00859, CA00855, CA00882
  • InChI
    InChI=1S/C30H40O3/c1-23(12-8-9-13-24(2)15-11-17-26(4)22-31)14-10-16-25(3)18-19-30-28(5,6)20-27(32)21-29(30,7)33-30/h8-19,22,27,32H,20-21H2,1-7H3/b9-8+,14-10+,15-11+,19-18+,23-12+,24-13+,25-16+,26-17+/t27-,29+,30-/m0/s1
    InChIKey
    TUSQPOXZYYVVMH-WMRQXDNJSA-N
    Canonical SMILES
    O=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)\C)\C)/C)/C
    XLogP
    6.799
    Hydrogen Bond donors
    (Lipinski's definition)
    1
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    3
    LipinskiFailures
    1
    Complexity of molecule
    0.096
    Number of heavy atoms
    33
    TPSA
    (Topological Polar Surface Area) 
    49.830 Å2
    Source organisms

    References

    CAS
    75715-17-2
    Links to other DB
    KNApSAcK: C00023114

       Search other references with Google Scholar