Carotenoids obi
All carotenoids     All organisms   Feedback
Carotenoids DB          Carotenoids DB: CA01177   
[   About  |   Help  |   Search carotenoid entry  |   Search organism entry  |   Search similar carotenoids  |   Predict biological activities of this carotenoid  |   Search possible pathways   ]
Entry
CA01177                                                            

Classification
Carotenoid Name
2,5-Epoxy-megastigma-6(Z),8(E)-diene
IUPAC name 10-Apo-2,5-epoxy-6,7,8,9-tetradehydro-7,8,9,10-tetrahydro-19-nor-beta-carotene
Formula
C13H20O
Molecular Weight 
192.29 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
  • Unique aroma component in Osmanthus flower (Ref.623).
  • Number of
    conjugated double bonds 
    2
    Number of
    conjugated multiple bonds 
    2
    Isomers 
  • Constitutional isomer: CA01013, CA01076, CA00803, CA01171, CA00864, CA01164
  • InChI
    InChI=1S/C13H20O/c1-5-6-7-10-12(2,3)11-8-9-13(10,4)14-11/h5-7,11H,8-9H2,1-4H3/b6-5+,10-7-
    InChIKey
    RRUCICKXWFEVIP-LXGGSRJLSA-N
    Canonical SMILES
    C/C=C/C=C/1\C2(C)CCC(C1(C)C)O2
    XLogP
    2.574
    Hydrogen Bond donors
    (Lipinski's definition)
    0
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    1
    LipinskiFailures
    0
    Complexity of molecule
    0.206
    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

    Links to other DB

       Search other references with Google Scholar