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Entry
CA01176                                                            

Classification
Carotenoid Name
Oxygenated theaspirane derivative
IUPAC name 4,5-dihydro-9-apo-5,9-epoxy-epsilon-caroten-5-ol
Formula
C13H24O2
Molecular Weight 
212.322 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: CA01067, CA01070, CA01119
  • InChI
    InChI=1S/C13H24O2/c1-10-6-9-13(15-10)11(2,3)7-5-8-12(13,4)14/h10,14H,5-9H2,1-4H3
    InChIKey
    LJOISVFAMDWVFA-UHFFFAOYSA-N
    Canonical SMILES
    CC1CCC2(O1)C(C)(C)CCCC2(C)O
    XLogP
    2.676
    Hydrogen Bond donors
    (Lipinski's definition)
    1
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    2
    LipinskiFailures
    0
    Complexity of molecule
    0.256
    Number of heavy atoms
    15
    TPSA
    (Topological Polar Surface Area) 
    29.460 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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