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Entry
CA01174                                                            

Classification
Carotenoid Name
Theaspirane
IUPAC name 9-Apo-6,9-epoxy-epsilon-carotene
Formula
C13H22O
Molecular Weight 
194.306 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
  • An aroma component of tea (Ref.623).
  • Number of
    conjugated double bonds 
    0
    Number of
    conjugated multiple bonds 
    0
    Isomers 
  • Constitutional isomer: CA01010, CA01108, CA01178, CA00865
  • InChI
    InChI=1S/C13H22O/c1-10-6-5-8-12(3,4)13(10)9-7-11(2)14-13/h6,11H,5,7-9H2,1-4H3
    InChIKey
    GYUZHTWCNKINPY-UHFFFAOYSA-N
    Canonical SMILES
    CC1CCC2(O1)C(=CCCC2(C)C)C
    XLogP
    2.794
    Hydrogen Bond donors
    (Lipinski's definition)
    0
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    1
    LipinskiFailures
    0
    Complexity of molecule
    0.278
    Number of heavy atoms
    14
    TPSA
    (Topological Polar Surface Area) 
    9.230 Å2
    Source organisms
    Camellia sinensis (Ref.623) - Land plant: tea, black tea, Camellia sinensis L.
    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

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