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Entry
CA00603                                                            

Classification
Carotenoid Name
(9Z)-Lutein;
Neolutein B
IUPAC name (3R,3'R,6'R,9Z)-beta,epsilon-Carotene-3,3'-diol
Formula
C40H56O2
Molecular Weight 
568.848 g/mol
Structure      Search similar carotenoids

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, CA00601
  • InChI
    InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20-/t35-,36-,37-/m1/s1
    InChIKey
    KBPHJBAIARWVSC-OMUOOEEESA-N
    Canonical SMILES
    C/C(=C\C=C\C=C(\C=C\C=C(/C=C/C1=C(C)C[C@H](CC1(C)C)O)\C)/C)/C=C/C=C(/C=C/[C@@H]1C(=C[C@H](CC1(C)C)O)C)\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
    29414-89-9
    Links to other DB

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