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Entry
CA01173                                                            

Classification
Carotenoid Name
C13-spiroether theaspirone
IUPAC name 9-Apo-6,9-epoxy-epsilon-caroten-3-one
Formula
C13H20O2
Molecular Weight 
208.29 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
  • Typical for tea aroma with a sweet floral (Ref.623).
  • Number of
    conjugated double bonds 
    2 including one ketone
    Number of
    conjugated multiple bonds 
    2 including one ketone
    Isomers 
    InChI
    InChI=1S/C13H20O2/c1-9-7-11(14)8-12(3,4)13(9)6-5-10(2)15-13/h7,10H,5-6,8H2,1-4H3
    InChIKey
    AXQMCYYCOKLZPP-UHFFFAOYSA-N
    Canonical SMILES
    CC1CCC2(O1)C(=CC(=O)CC2(C)C)C
    XLogP
    1.546
    Hydrogen Bond donors
    (Lipinski's definition)
    0
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    2
    LipinskiFailures
    0
    Complexity of molecule
    0.286
    Number of heavy atoms
    15
    TPSA
    (Topological Polar Surface Area) 
    26.300 Å2
    Source organisms
    Camellia sinensis (Ref.623) - Land plant: tea, black tea, Camellia sinensis L.
    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

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