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Entry
CA00728                                                            

Classification
Carotenoid Name
Tedaniaxanthin;
Allopurpurin
IUPAC name (3R)-7,8-Didehydro-beta,chi-caroten-3-ol
Formula
C40H50O
Molecular Weight 
546.8 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
11
Number of
conjugated multiple bonds 
13
Isomers 
  • Constitutional isomer: CA01124, CA00363, CA00723
  • InChI
    InChI=1S/C40H50O/c1-29(17-13-19-31(3)21-24-37-25-23-33(5)35(7)36(37)8)15-11-12-16-30(2)18-14-20-32(4)22-26-39-34(6)27-38(41)28-40(39,9)10/h11-21,23-25,38,41H,27-28H2,1-10H3/b12-11+,17-13+,18-14+,24-21+,29-15+,30-16+,31-19+,32-20+/t38-/m1/s1
    InChIKey
    SIBBLZCWSMCOKD-YMGIVJASSA-N
    Canonical SMILES
    C/C(=C\C=C\C=C(\C=C\C=C(\C#CC1=C(C)C[C@H](CC1(C)C)O)/C)/C)/C=C/C=C(/C=C/c1ccc(c(c1C)C)C)\C
    XLogP
    14.100
    Hydrogen Bond donors
    (Lipinski's definition)
    1
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    1
    LipinskiFailures
    1
    Complexity of molecule
    0.330
    Number of heavy atoms
    41
    TPSA
    (Topological Polar Surface Area) 
    20.230 Å2
    Source organisms
    Microciona prolifera (Ref.372) - Sea sponge
    References
  • Ref.372 : Litchfield, Carter; Liaaen-Jensen, Synnoeve, Comparative Biochemistry and Physiology, Part B:  Biochemistry & Molecular Biology (1980), 66B(3), 359-65., "Animal carotenoids.  Part 23.  Carotenoids of the marine sponge, Microciona prolifera".
  • CAS
    63893-29-8
    Links to other DB
    KNApSAcK: C00022840

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