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Entry
CA00645                                                            

Classification
Carotenoid Name
2,3-Didehydroxipholenin
IUPAC name 3'-Hydroxy-3-methoxy-2,3-didehydro-beta,epsilon-caroten-4-one
Formula
C41H54O3
Molecular Weight 
594.842 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
12 including one ketone (12 in total)
Number of
conjugated multiple bonds 
12 including one ketone (12 in total)
Isomers 
  • Constitutional isomer: CA00284, CA00496
  • InChI
    InChI=1S/C41H54O3/c1-29(18-14-20-31(3)22-24-36-33(5)26-35(42)27-40(36,7)8)16-12-13-17-30(2)19-15-21-32(4)23-25-37-34(6)39(43)38(44-11)28-41(37,9)10/h12-26,28,35-36,42H,27H2,1-11H3/b13-12+,18-14+,19-15+,24-22+,25-23+,29-16+,30-17+,31-20+,32-21+/t35-,36+/m1/s1
    InChIKey
    XZOKFDSILZVFJR-NWPPPLGPSA-N
    Canonical SMILES
    COC1=CC(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/[C@H]1C(=C[C@H](CC1(C)C)O)C)\C)\C)/C)/C
    XLogP
    11.892
    Hydrogen Bond donors
    (Lipinski's definition)
    1
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    3
    LipinskiFailures
    2
    Complexity of molecule
    0.306
    Number of heavy atoms
    44
    TPSA
    (Topological Polar Surface Area) 
    46.530 Å2
    Source organisms
    Xipholena punicea  - Bird: pompadour cotinga
    References

    CAS
    1356471-51-6
    Links to other DB

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