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Entry
CA00879                                                            

Classification
Carotenoid Name

IUPAC name 9'-Hydroxy-9'-apo-epsilon,psi-caroten-3-one
Formula
C29H38O2
Molecular Weight 
418.594 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
8 and 2 including one ketone (10 in total)
Number of
conjugated multiple bonds 
8 and 2 including one ketone (10 in total)
Isomers 
  • Constitutional isomer: CA00858
  • InChI
    InChI=1S/C29H38O2/c1-22(12-8-9-13-23(2)16-11-17-26(5)30)14-10-15-24(3)18-19-28-25(4)20-27(31)21-29(28,6)7/h8-20,28,30H,21H2,1-7H3/b9-8+,14-10+,16-11+,19-18+,22-12+,23-13+,24-15+,26-17+
    InChIKey
    TZRGXVRDLYKUHZ-HVINYWROSA-N
    Canonical SMILES
    C/C(=C\C=C\C=C(\C=C\C=C(\O)/C)/C)/C=C/C=C(/C=C/C1C(=CC(=O)CC1(C)C)C)\C
    XLogP
    8.099
    Hydrogen Bond donors
    (Lipinski's definition)
    1
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    2
    LipinskiFailures
    1
    Complexity of molecule
    0.087
    Number of heavy atoms
    31
    TPSA
    (Topological Polar Surface Area) 
    37.300 Å2
    Source organisms

    References

    CAS
    34786-64-6
    Links to other DB

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