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Entry
CA00854                                                            

Classification
Carotenoid Name
Apoastacenal
IUPAC name 3-Hydroxy-4-oxo-2,3-didehydro-8'-apo-beta-caroten-8'-al
Formula
C30H36O3
Molecular Weight 
444.588 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
12 including one ketone and one aldehyde (12 in total)
Number of
conjugated multiple bonds 
12 including one ketone and one aldehyde (12 in total)
Isomers 
  • Constitutional isomer: CA00034
  • InChI
    InChI=1S/C30H36O3/c1-22(12-8-9-13-23(2)15-11-17-25(4)21-31)14-10-16-24(3)18-19-27-26(5)29(33)28(32)20-30(27,6)7/h8-21,32H,1-7H3/b9-8+,14-10+,15-11+,19-18+,22-12+,23-13+,24-16+,25-17+
    InChIKey
    ADVPNSBGTALRGR-YAMATGSHSA-N
    Canonical SMILES
    O=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C1=C(C)C(=O)C(=CC1(C)C)O)\C)\C)/C)/C
    XLogP
    8.316
    Hydrogen Bond donors
    (Lipinski's definition)
    1
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    3
    LipinskiFailures
    1
    Complexity of molecule
    0.087
    Number of heavy atoms
    33
    TPSA
    (Topological Polar Surface Area) 
    54.370 Å2
    Source organisms

    References

    CAS
    59076-74-3
    Links to other DB

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