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Entry
CA00382                                                            

Classification
Carotenoid Name
3,5,6,3'-Tetrahydroxy-beta-carotene
IUPAC name 5,6-Dihydro-beta,beta-carotene-3,5,6,3'-tetrol
Formula
C40H58O4
Molecular Weight 
602.864 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
10
Number of
conjugated multiple bonds 
10
Isomers 
  • Constitutional isomer: CA00612, 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/h11-24,34-35,41-44H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20+
    InChIKey
    DJOWTWWHMWQATC-IMJKPWSQSA-N
    Canonical SMILES
    C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1(O)C(C)(C)CC(CC1(C)O)O)/C)/C)/C=C/C=C(/C=C/C1=C(C)CC(CC1(C)C)O)\C
    XLogP
    9.175
    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

    References

    CAS
    54899-36-4, 81601-85-6
    Links to other DB

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