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Entry
CA00719                                                            

Classification
Carotenoid Name
3,4-Dehydro-γ,χ-carotene;
3,4-Dehydro-gamma,chi-carotene
IUPAC name (6S)-3,4-Didehydro-gamma,chi-carotene
Formula
C40H50
Molecular Weight 
530.8 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
12 and 2 (14 in total)
Number of
conjugated multiple bonds 
12 and 2 (14 in total)
Isomers 
  • Constitutional isomer: CA00314, CA00721, CA00727
  • InChI
    InChI=1S/C40H50/c1-30(18-13-20-32(3)23-26-38-27-25-34(5)36(7)37(38)8)16-11-12-17-31(2)19-14-21-33(4)24-28-39-35(6)22-15-29-40(39,9)10/h11-28,39H,6,29H2,1-5,7-10H3/b12-11+,18-13+,19-14+,26-23+,28-24+,30-16+,31-17+,32-20+,33-21+/t39-/m1/s1
    InChIKey
    LERBNNCRZFUNCR-KGMAROEJSA-N
    Canonical SMILES
    C/C(=C\C=C\C=C(\C=C\C=C(\C=C\[C@@H]1C(=C)C=CCC1(C)C)/C)/C)/C=C/C=C(/C=C/c1ccc(c(c1C)C)C)\C
    XLogP
    16.603
    Hydrogen Bond donors
    (Lipinski's definition)
    0
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    0
    LipinskiFailures
    1
    Complexity of molecule
    0.333
    Number of heavy atoms
    40
    TPSA
    (Topological Polar Surface Area) 
    0.000 Å2
    Source organisms

    References

    CAS
    -
    Links to other DB
    KNApSAcK: C00022810

       Search other references with Google Scholar