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Entry
CA01175                                                            

Classification
Carotenoid Name
Oxygenated theaspirane derivative
IUPAC name 9-Apo-4,5-dihydro-4,5,6,9-diepoxy-epxilon-carotene
Formula
C13H22O2
Molecular Weight 
210.306 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: CA01069, CA01071, CA01115, CA00862
  • InChI
    InChI=1S/C13H22O2/c1-9-5-8-13(14-9)11(2,3)7-6-10-12(13,4)15-10/h9-10H,5-8H2,1-4H3
    InChIKey
    UMPJGYMTINHTJX-UHFFFAOYSA-N
    Canonical SMILES
    CC1CCC2(O1)C(C)(C)CCC1C2(C)O1
    XLogP
    2.664
    Hydrogen Bond donors
    (Lipinski's definition)
    0
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    2
    LipinskiFailures
    0
    Complexity of molecule
    0.297
    Number of heavy atoms
    15
    TPSA
    (Topological Polar Surface Area) 
    21.760 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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