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Entry
CA00072                                                            

Classification
Carotenoid Name
(13Z)-Lycopen-20-ol;
Lycopen-20-ol;
Warmingol
IUPAC name (13Z)-psi,psi-Carotene-20-ol
Formula
C40H56O
Molecular Weight 
552.848 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
11
Number of
conjugated multiple bonds 
11
Isomers 
  • Cis/trans isomer: CA01075
  • InChI
    InChI=1S/C40H56O/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/h10-11,14-20,23-31,41H,12-13,21-22,32H2,1-9H3/b11-10+,23-14+,27-15+,28-16+,31-17+,35-20+,36-24+,37-25+,38-26+,39-29+,40-30+
    InChIKey
    KGEHWBLVZVNSQJ-LSWHINSZSA-N
    Canonical SMILES
    OC/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
    12.705
    Hydrogen Bond donors
    (Lipinski's definition)
    1
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    1
    LipinskiFailures
    2
    Complexity of molecule
    0.000
    Number of heavy atoms
    41
    TPSA
    (Topological Polar Surface Area) 
    20.230 Å2
    Source organisms
    Lamprocystis roseopersicina (Ref.121, Ref.351) - purple sulfur bacteria
    References
  • 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
    19710-77-1
    Links to other DB
    KNApSAcK: C00022859
    LipidBank: VCA1160

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