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Entry
CA00723                                                            

Classification
Carotenoid Name
Isotedaniaxanthin
IUPAC name 7,8-Didehydrp-beta,phi-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, CA00728
  • InChI
    InChI=1S/C40H50O/c1-29(17-13-19-31(3)21-25-38-34(6)24-23-33(5)36(38)8)15-11-12-16-30(2)18-14-20-32(4)22-26-39-35(7)27-37(41)28-40(39,9)10/h11-21,23-25,37,41H,27-28H2,1-10H3/b12-11+,17-13+,18-14+,25-21+,29-15+,30-16+,31-19+,32-20+
    InChIKey
    SOJDGAXLAOSMCR-FQEPDEJYSA-N
    Canonical SMILES
    C/C(=C\C=C\C=C(\C=C\C=C(\C=C\c1c(C)ccc(c1C)C)/C)/C)/C=C/C=C(/C#CC1=C(C)CC(CC1(C)C)O)\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
    Tedania digitata  - Sea sponge
    References

    CAS
    73954-32-2
    Links to other DB

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