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Entry
CA00823                                                            

Classification
Carotenoid Name
Azafrinaldehyde;
Azafrinal
IUPAC name (5R,6R)-5,6-Dihydroxy-5,6-dihydro-10'-apo-beta-caroten-10'-al
Formula
C27H38O3
Molecular Weight 
410.574 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
8
Number of
conjugated multiple bonds 
8
Isomers 
  • Constitutional isomer: CA00822, CA00821
  • InChI
    InChI=1S/C27H38O3/c1-22(12-7-8-13-23(2)16-10-21-28)14-9-15-24(3)17-20-27(30)25(4,5)18-11-19-26(27,6)29/h7-10,12-17,20-21,29-30H,11,18-19H2,1-6H3/b8-7+,14-9+,16-10+,20-17+,22-12+,23-13+,24-15+/t26-,27-/m1/s1
    InChIKey
    IZEAIVHGGJUWLL-XFHDJSLISA-N
    Canonical SMILES
    O=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/[C@@]1(O)C(C)(C)CCC[C@@]1(C)O)\C)\C)/C
    XLogP
    6.365
    Hydrogen Bond donors
    (Lipinski's definition)
    2
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    3
    LipinskiFailures
    1
    Complexity of molecule
    0.088
    Number of heavy atoms
    30
    TPSA
    (Topological Polar Surface Area) 
    57.530 Å2
    Source organisms

    References

    CAS
    57951-40-3
    Links to other DB
    KNApSAcK: C00023125

       Search other references with Google Scholar