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Entry
CA00612                                                            

Classification
Carotenoid Name
(3S,3'R,5S,6S,6'R)-5,6-Dihydroxy-5,6-dihydrolutein
IUPAC name (3S,3'R,5S,6S,6'R)-5,6-Dihydro-beta,epsilon-carotene-3,5,6,3'-tetrol
Formula
C40H58O4
Molecular Weight 
602.864 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
9
Number of
conjugated multiple bonds 
9
Isomers 
  • Constitutional isomer: CA00382, CA00353, CA00352, CA00351
  • Conformer: CA00611
  • InChI
    InChI=1S/C40H58O4/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40(44)38(8,9)27-35(42)28-39(40,10)43/h11-25,34-36,41-44H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35-,36-,39-,40-/m0/s1
    InChIKey
    FJRIGPREPNIRNO-LIQKGGOASA-N
    Canonical SMILES
    C/C(=C\C=C\C=C(\C=C\C=C(\C=C\[C@]1(O)C(C)(C)C[C@@H](C[C@]1(C)O)O)/C)/C)/C=C/C=C(/C=C/[C@H]1C(=C[C@@H](CC1(C)C)O)C)\C
    XLogP
    9.894
    Hydrogen Bond donors
    (Lipinski's definition)
    4
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    4
    LipinskiFailures
    1
    Complexity of molecule
    0.294
    Number of heavy atoms
    44
    TPSA
    (Topological Polar Surface Area) 
    80.920 Å2
    Source organisms
    Taraxacum officinale  - Land plant: dandelion
    References

    CAS
    60325-47-5
    Links to other DB

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