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Carotenoids DB          Carotenoids DB: CA01173   
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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      Search similar carotenoids

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 
  • Constitutional isomer: CA00804, CA00998, CA01107, CA01111, CA01165, CA01117, CA01134
    • InChI

    InChIKey

    Canonical SMILES

    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
    Reaction
    Pathway
  • Pathway: CB000125
    • Major carotenoid information

    Minor carotenoid information

    Source organisms
    Camellia sinensis (Ref.623) - Land plant: tea, black tea, Camellia sinensis L. (Streptophyta - Theaceae)
    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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