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Entry
CA00681                                                            

Classification
Carotenoid Name
(6S,6'S)-ε-Carotene;
(6S,6'S)-epsilon-Carotene
IUPAC name (6S,6'S)-epsilon,epsilon-Carotene
Formula
C40H56
Molecular Weight 
536.848 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
9
Number of
conjugated multiple bonds 
9
Isomers 
  • Constitutional isomer: CA00043, CA00045, CA00191, CA00298, CA00305, CA00309, CA00587, CA01191, CA00677, CA00720
  • Enantiomer: CA00680
  • InChI
    InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-28,37-38H,15-16,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+/t37-,38-/m1/s1
    InChIKey
    QABFXOMOOYWZLZ-YBXBTWSUSA-N
    Canonical SMILES
    C/C(=C\C=C\C=C(\C=C\C=C(\C=C\[C@@H]1C(=CCCC1(C)C)C)/C)/C)/C=C/C=C(/C=C/[C@@H]1C(=CCCC1(C)C)C)\C
    XLogP
    15.640
    Hydrogen Bond donors
    (Lipinski's definition)
    0
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    0
    LipinskiFailures
    1
    Complexity of molecule
    0.312
    Number of heavy atoms
    40
    TPSA
    (Topological Polar Surface Area) 
    0.000 Å2
    Source organisms
    Pelagococcus subviridis (Ref.29) - Alga: Pelagophyceae
    References
  • Ref.29 : T.Bjoernland, S. Liaaen-Jensen, and J. Throndsen, Phytochemistry, Vol. 28, No. 12, pp. 3347-3353, 1989; "Carotenoids of the marine chrysophyte Pelagococcus subviridis".
  • CAS
    125411-81-6
    Links to other DB
    KNApSAcK: C00022814

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