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Entry
CA01178                                                            

Classification
Carotenoid Name
2,7-Epoxy-megastigma-4,8-diene
IUPAC name 9-Apo-1,7-epoxy-6,7-dihydro-8,9-didehydro-beta-carotene
Formula
C13H22O
Molecular Weight 
194.306 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
  • Unique aroma component in Osmanthus flower (Ref.623).
  • Number of
    conjugated double bonds 
    0
    Number of
    conjugated multiple bonds 
    0
    Isomers 
  • Constitutional isomer: CA01010, CA01108, CA00865, CA01174
  • InChI
    InChI=1S/C13H22O/c1-5-6-10-12-9(2)7-8-11(14-10)13(12,3)4/h5-6,9-12H,7-8H2,1-4H3/b6-5+
    InChIKey
    WWNGLGYTNIOAPZ-AATRIKPKSA-N
    Canonical SMILES
    C/C=C/C1OC2C(C1C(C)CC2)(C)C
    XLogP
    3.743
    Hydrogen Bond donors
    (Lipinski's definition)
    0
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    1
    LipinskiFailures
    0
    Complexity of molecule
    0.222
    Number of heavy atoms
    14
    TPSA
    (Topological Polar Surface Area) 
    9.230 Å2
    Source organisms
    Osmanthus fragrance (Ref.623) - Land plant: sweet osmanthus, Osmanthus fragrans (Thunb.) Lour.
    Boronia megastigma (Ref.623) - Land plant: brown boronia
    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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