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Entry
CA00792                                                            

Classification
Carotenoid Name
Thiothece-460
IUPAC name 1-Methoxy-4-oxo-1,2-dihydro-8'-apo-psi-caroten-8'-al
Formula
C31H42O3
Molecular Weight 
462.646 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
11 including one ketone and one aldehyde (11 in total)
Number of
conjugated multiple bonds 
11 including one ketone and one aldehyde (11 in total)
Isomers 
  • Constitutional isomer: CA01008, CA00860, CA00838
  • InChI
    InChI=1S/C31H42O3/c1-25(14-9-10-15-26(2)18-12-20-28(4)24-32)16-11-17-27(3)19-13-21-29(5)30(33)22-23-31(6,7)34-8/h9-21,24H,22-23H2,1-8H3/b10-9+,16-11+,18-12+,19-13+,25-14+,26-15+,27-17+,28-20+,29-21+
    InChIKey
    YBVHJCLVFBRGGU-HNGFKUQUSA-N
    Canonical SMILES
    O=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/C(=O)CCC(OC)(C)C)\C)\C)\C)/C)/C
    XLogP
    7.470
    Hydrogen Bond donors
    (Lipinski's definition)
    0
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    3
    LipinskiFailures
    2
    Complexity of molecule
    0.000
    Number of heavy atoms
    34
    TPSA
    (Topological Polar Surface Area) 
    43.370 Å2
    Source organisms

    References

    CAS
    38647-29-9
    Links to other DB
    KNApSAcK: C00023121

       Search other references with Google Scholar