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Entry
CA00134                                                            

Classification
Carotenoid Name
1,1'-Dihydroxy-ζ-carotene;
1,1'-Dihydroxy-zeta-carotene
IUPAC name 1,2,7,8,1',2',7',8'-Octahydro-psi,psi-carotene-1,1'-diol
Formula
C40H64O2
Molecular Weight 
576.912 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
7
Number of
conjugated multiple bonds 
7
Isomers 
  • Constitutional isomer: CA00141
  • InChI
    InChI=1S/C40H64O2/c1-33(21-13-23-35(3)25-15-27-37(5)29-17-31-39(7,8)41)19-11-12-20-34(2)22-14-24-36(4)26-16-28-38(6)30-18-32-40(9,10)42/h11-14,19-24,27-28,41-42H,15-18,25-26,29-32H2,1-10H3/b12-11+,21-13+,22-14+,33-19+,34-20+,35-23+,36-24+,37-27+,38-28+
    InChIKey
    DJFJTKJCZUNZRV-FNKRTIFCSA-N
    Canonical SMILES
    C/C(=C\C=C\C=C(\C=C\C=C(\CC/C=C(/CCCC(O)(C)C)\C)/C)/C)/C=C/C=C(/CC/C=C(/CCCC(O)(C)C)\C)\C
    XLogP
    12.454
    Hydrogen Bond donors
    (Lipinski's definition)
    2
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    2
    LipinskiFailures
    2
    Complexity of molecule
    0.000
    Number of heavy atoms
    42
    TPSA
    (Topological Polar Surface Area) 
    40.460 Å2
    Source organisms

    References

    CAS
    301207-11-4
    Links to other DB

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