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Entry
CA00865                                                            

Classification
Carotenoid Name
α-Ionol;
alpha-Ionol
IUPAC name 9,10-dihydro-9-apo-epsilon-caroten-19-ol
Formula
C13H22O
Molecular Weight 
194.306 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
0
Number of
conjugated multiple bonds 
0
Isomers 
  • Constitutional isomer: CA01010, CA01108, CA01178, CA01174
  • InChI
    InChI=1S/C13H22O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6-8,11-12,14H,5,9H2,1-4H3/b8-7+
    InChIKey
    PWDOJWCZWKWKSE-BQYQJAHWSA-N
    Canonical SMILES
    CC(/C=C/C1C(=CCCC1(C)C)C)O
    XLogP
    4.271
    Hydrogen Bond donors
    (Lipinski's definition)
    1
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    1
    LipinskiFailures
    0
    Complexity of molecule
    0.167
    Number of heavy atoms
    14
    TPSA
    (Topological Polar Surface Area) 
    20.230 Å2
    Source organisms

    References

    CAS
    25312-34-9
    Links to other DB

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