Carotenoids obi
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Carotenoids DB          Carotenoids DB: CA01167   
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Entry
CA01167                                                            
Classification
Carotenoid Name
Isophorone
IUPAC name 6-Apo-epsilon-caroten-3-one
Formula
C9H14O
Molecular Weight 
138.202 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
  • Potent odorants (Ref.623).
    • Number of
    conjugated double bonds 
    2 including one ketone
    Number of
    conjugated multiple bonds 
    2 including one ketone
    Isomers 
    InChI

    InChIKey

    Canonical SMILES

    XLogP
    1.982
    Hydrogen Bond donors
    (Lipinski's definition)
    0
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    1
    LipinskiFailures
    0
    Complexity of molecule
    0.250
    Number of heavy atoms
    10
    TPSA
    (Topological Polar Surface Area) 
    17.070 Å2
    Reaction
    Pathway
    Major carotenoid information

    Minor carotenoid information

    Source organisms

    References
  • Ref.623: Peter Winterhalter and Russell Rouseff, ”Carotenoid-Derived Aroma Compounds: An Introduction”, ACS Symposium Series; American Chemical Society: Washington, DC, 2001., doi: 10.1021/bk-2002-0802.ch001.
    • CAS

    Links to other DB

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