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Entry
CA00801                                                            

Classification
Carotenoid Name
α-Damascenone;
alpha-Damascenone
IUPAC name 7,8,9,10-tetrahydro-2,3,8,9-tetradehydro-19-nor-10-apo-epsilon-caroten-7-one
Formula
C13H18O
Molecular Weight 
190.274 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
  • An aroma component of Asakusa-nori (Ref.623).
  • Number of
    conjugated double bonds 
    2 and 2 including one ketone (4 in total)
    Number of
    conjugated multiple bonds 
    2 and 2 including one ketone (4 in total)
    Isomers 
    InChI
    InChI=1S/C13H18O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5-9,12H,1-4H3/b7-5+
    InChIKey
    JGBBQKAJVHEQJM-FNORWQNLSA-N
    Canonical SMILES
    C/C=C/C(=O)C1C(=CC=CC1(C)C)C
    XLogP
    3.039
    Hydrogen Bond donors
    (Lipinski's definition)
    0
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    1
    LipinskiFailures
    0
    Complexity of molecule
    0.188
    Number of heavy atoms
    14
    TPSA
    (Topological Polar Surface Area) 
    17.070 Å2
    Source organisms

    References
  • Ref.623 : Peter Winterhalter and Russell Rouseff, ā€¯Carotenoid-Derived Aroma Compounds: An Introductionā€¯, ACS Symposium Series; American Chemical Society: Washington, DC, 2001., doi: 10.1021/bk-2002-0802.ch001.
  • CAS
    35044-63-4
    Links to other DB

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