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Entry
CA00996                                                            

Classification
Carotenoid Name
Lycopenal;
Anhydrowarmingone;
Lycopen-20-al
IUPAC name (13Z)-psi,psi-Caroten-20-al
Formula
C40H54O
Molecular Weight 
550.832 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
12 including one aldehyde (12 in total)
Number of
conjugated multiple bonds 
12 including one aldehyde (12 in total)
Isomers 
  • Cis/trans isomer: CA00154
  • InChI
    InChI=1S/C40H54O/c1-33(2)18-12-21-36(6)24-15-27-38(8)26-14-23-35(5)20-10-11-30-40(32-41)31-17-29-39(9)28-16-25-37(7)22-13-19-34(3)4/h10-11,14-20,23-32H,12-13,21-22H2,1-9H3/b11-10+,23-14+,27-15+,28-16+,31-17+,35-20+,36-24+,37-25+,38-26+,39-29+,40-30+
    InChIKey
    PVMQZQKZKCHZMP-LSWHINSZSA-N
    Canonical SMILES
    O=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/CCC=C(C)C)\C)\C)\C)/C=C/C=C(/C=C/C=C(/CCC=C(C)C)\C)\C
    XLogP
    13.175
    Hydrogen Bond donors
    (Lipinski's definition)
    0
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    1
    LipinskiFailures
    2
    Complexity of molecule
    0.000
    Number of heavy atoms
    41
    TPSA
    (Topological Polar Surface Area) 
    17.070 Å2
    Source organisms
    Chromatium warmingii Migula (Ref.350) - purple sulfur bacteria
    Rhodopseudomonas viridis (Ref.120) - Alphaproteobacteria: phototrophic purple non-sulfur bacteria
    Lamprocystis roseopersicina (Ref.121) - purple sulfur bacteria
    Thiodictyon elegans (Ref.121) - purple sulfur bacteria
    Lamprocystis roseopersicina (Ref.351) - purple sulfur bacteria
    Thiodictyon strain 3011 (Ref.351) - purple sulfur bacteria
    References
  • Ref.350 : Aasen, Arne J.; Liaaen Jensen, Synnoev, Acta Chemica Scandinavica (1947-1973) (1967), 21(8), 2185-204., "Bacterial carotenoids.  XXIV.  Carotenoids of Thiorhodaceae.  7 Cross-conjugated carotenals".
  • Ref.120 : Britton, George; Malhotra, Harish C.; Singh, Raj K.; Goodwin, Trevor W.; Ben-Aziz, Avraham, Phytochemistry (Elsevier) (1976), 15(11), 1749-51., "Cross-​conjugated carotenoid aldehydes in Rhodopseudomonas viridis".
  • Ref.121 : Pfennig, Norbert; Markham, M. Clare; Liaaen-Jensen, Synnoeve, Archiv fuer Mikrobiologie (1968), 62, 178-91., "Carotenoids of Thiorhodaceae. VIII. Isolation and characterization of a Thiothece, Lamprocystis, and Thiodictyon strain and their carotenoid pigments".
  • Ref.351 : Francis, G. W.; Liaaen Jensen, Synnoeve, Acta Chemica Scandinavica (1947-1973) (1970), 24(8), 2705-12., "Bacterial carotenoids.  XXXIII.  Carotenoids of thiorhodaceae.  9.  Structures of the carotenoids of the rhodopinal series".
  • CAS
    17884-81-0
    Links to other DB
    ProCarDB: C0511

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