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Entry
CA00601                                                            

Classification
Carotenoid Name
(9Z,9'Z)-Lutein;
(9Z,9'Z,3R,3'R,6'R)-Lutein;
Neolutein C
IUPAC name (3R,3'R,6'R,9Z,9'Z)-beta,epsilon-Carotene-3,3'-diol
Formula
C40H56O2
Molecular Weight 
568.848 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
10
Number of
conjugated multiple bonds 
10
Isomers 
  • Cis/trans isomer: CA00597, CA00603
  • InChI
    InChI=1S/C40H56O2/c1-29(17-13-18-32(4)23-24-38-34(6)26-36(42)28-40(38,9)10)15-11-12-16-30(2)21-22-31(3)19-14-20-37-33(5)25-35(41)27-39(37,7)8/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,20-14+,22-21+,24-23+,29-15+,30-16+,31-19-,32-18-/t35-,36+,37-/m0/s1
    InChIKey
    CYJSOHOPVZDWOP-WPFKTIIXSA-N
    Canonical SMILES
    C/C(=C\C=C\C=C(\C=C\C(=C/C=C/[C@H]1C(=C[C@@H](CC1(C)C)O)C)\C)/C)/C=C/C=C(\C=C\C1=C(C)C[C@H](CC1(C)C)O)/C
    XLogP
    11.283
    Hydrogen Bond donors
    (Lipinski's definition)
    2
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    2
    LipinskiFailures
    1
    Complexity of molecule
    0.306
    Number of heavy atoms
    42
    TPSA
    (Topological Polar Surface Area) 
    40.460 Å2
    Source organisms

    References

    CAS
    196701-58-3
    Links to other DB

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