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Entry
CA00622                                                            

Classification
Carotenoid Name
Lutein dimethyl ether
IUPAC name 3,3'-Dimethoxy-beta,epsilon-carotene
Formula
C42H60O2
Molecular Weight 
596.9 g/mol
Structure      Search similar carotenoids

Mol file
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Biological functions/Properties 
Number of
conjugated double bonds 
10
Number of
conjugated multiple bonds 
10
Isomers 
  • Constitutional isomer: CA00096, CA00380
  • InChI
    InChI=1S/C42H60O2/c1-31(19-15-21-33(3)23-25-39-35(5)27-37(43-11)29-41(39,7)8)17-13-14-18-32(2)20-16-22-34(4)24-26-40-36(6)28-38(44-12)30-42(40,9)10/h13-27,37-39H,28-30H2,1-12H3/b14-13+,19-15+,20-16+,25-23+,26-24+,31-17+,32-18+,33-21+,34-22+
    InChIKey
    OZILPOACCXVHBN-HOEKICHESA-N
    Canonical SMILES
    COC1C=C(C)C(C(C1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C1=C(C)CC(CC1(C)C)OC)\C)\C)/C)/C
    XLogP
    12.321
    Hydrogen Bond donors
    (Lipinski's definition)
    0
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    2
    LipinskiFailures
    2
    Complexity of molecule
    0.288
    Number of heavy atoms
    44
    TPSA
    (Topological Polar Surface Area) 
    18.460 Å2
    Source organisms

    References

    CAS
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    Links to other DB

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