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Entry
CA01166                                                            

Classification
Carotenoid Name
(E,E)-Megastigma-4,6,8-triene
IUPAC name 6,7,8,9-tetradehydro-7,8,9,10-tetrahydro-epsilon-carotene
Formula
C13H20
Molecular Weight 
176.29 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
  • Flavor of passion fruit: rose-and raspberry-like aroma (Ref.623).
  • Number of
    conjugated double bonds 
    3
    Number of
    conjugated multiple bonds 
    3
    Isomers 
    InChI
    InChI=1S/C13H20/c1-5-6-9-12-11(2)8-7-10-13(12,3)4/h5-6,8-9H,7,10H2,1-4H3/b6-5+,12-9+
    InChIKey
    BYDQKMZEOZVIJM-HFACTSAFSA-N
    Canonical SMILES
    C/C=C/C=C/1\C(=CCCC1(C)C)C
    XLogP
    5.417
    Hydrogen Bond donors
    (Lipinski's definition)
    0
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    0
    LipinskiFailures
    1
    Complexity of molecule
    0.182
    Number of heavy atoms
    13
    TPSA
    (Topological Polar Surface Area) 
    0.000 Å2
    Source organisms

    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

    Links to other DB

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