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Entry
CA00515                                                            

Classification
Carotenoid Name
Pompadourin
IUPAC name 3,3'-Dimethoxy-beta,beta-carotene-4,4'-dione
Formula
C42H56O4
Molecular Weight 
624.868 g/mol
Structure      Search similar carotenoids

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: CA00179
  • InChI
    InChI=1S/C42H56O4/c1-29(19-15-21-31(3)23-25-35-33(5)39(43)37(45-11)27-41(35,7)8)17-13-14-18-30(2)20-16-22-32(4)24-26-36-34(6)40(44)38(46-12)28-42(36,9)10/h13-26,37-38H,27-28H2,1-12H3/b14-13+,19-15+,20-16+,25-23+,26-24+,29-17+,30-18+,31-21+,32-22+/t37-,38-/m0/s1
    InChIKey
    OTLMCZQDWUQGSB-SZCOWOAWSA-N
    Canonical SMILES
    CO[C@H]1CC(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)[C@H](CC1(C)C)OC)\C)\C)/C)/C
    XLogP
    9.876
    Hydrogen Bond donors
    (Lipinski's definition)
    0
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    4
    LipinskiFailures
    2
    Complexity of molecule
    0.294
    Number of heavy atoms
    46
    TPSA
    (Topological Polar Surface Area) 
    52.600 Å2
    Source organisms
    Xipholena punicea  - Bird: pompadour cotinga
    References

    CAS
    7733-93-9
    Links to other DB

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