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Entry
CA00496                                                            

Classification
Carotenoid Name
Brittonxanthin
IUPAC name 3-Methoxy-beta,beta-carotene-4,4'-dione
Formula
C41H54O3
Molecular Weight 
594.842 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
13 including two ketones (13 in total)
Number of
conjugated multiple bonds 
13 including two ketones (13 in total)
Isomers 
  • Constitutional isomer: CA00284, CA00645
  • InChI
    InChI=1S/C41H54O3/c1-29(18-14-20-31(3)22-24-35-33(5)37(42)26-27-40(35,7)8)16-12-13-17-30(2)19-15-21-32(4)23-25-36-34(6)39(43)38(44-11)28-41(36,9)10/h12-25,38H,26-28H2,1-11H3/b13-12+,18-14+,19-15+,24-22+,25-23+,29-16+,30-17+,31-20+,32-21+
    InChIKey
    UGLDWWRHDZCJIX-UQFPWVGQSA-N
    Canonical SMILES
    COC1CC(C)(C)C(=C(C1=O)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C1=C(C)C(=O)CCC1(C)C)\C)\C)/C)/C
    XLogP
    10.332
    Hydrogen Bond donors
    (Lipinski's definition)
    0
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    3
    LipinskiFailures
    2
    Complexity of molecule
    0.306
    Number of heavy atoms
    44
    TPSA
    (Topological Polar Surface Area) 
    43.370 Å2
    Source organisms
    Xipholena punicea  - Bird: pompadour cotinga
    References

    CAS
    1356059-12-5
    Links to other DB

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