Carotenoids obi
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Carotenoids DB          Carotenoids DB: CA01176   
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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      Search similar carotenoids

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

    InChIKey

    Canonical SMILES

    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
    Reaction
    Pathway
    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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