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Entry
CA00177                                                            

Classification
Carotenoid Name
P 500
IUPAC name (13Z)-1,1'-Dimethoxy-1,2,1',2'-tetrahydro-psi,psi-caroten-20-al
Formula
C42H62O3
Molecular Weight 
614.916 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: CA00158
  • InChI
    InChI=1S/C42H62O3/c1-35(21-14-22-36(2)23-15-25-38(4)28-18-32-41(6,7)44-10)20-12-13-30-40(34-43)31-17-27-37(3)24-16-26-39(5)29-19-33-42(8,9)45-11/h12-17,20-27,30-31,34H,18-19,28-29,32-33H2,1-11H3/b13-12+,21-14+,23-15+,24-16+,31-17+,35-20+,36-22+,37-27+,38-25+,39-26+,40-30+
    InChIKey
    PNTYNLHQUBJAGK-NWXDQPGOSA-N
    Canonical SMILES
    O=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/CCCC(OC)(C)C)\C)\C)\C)/C=C/C=C(/C=C/C=C(/CCCC(OC)(C)C)\C)\C
    XLogP
    11.997
    Hydrogen Bond donors
    (Lipinski's definition)
    0
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    3
    LipinskiFailures
    2
    Complexity of molecule
    0.000
    Number of heavy atoms
    45
    TPSA
    (Topological Polar Surface Area) 
    35.530 Å2
    Source organisms
    Chromatium warmingii Migula (Ref.350) - 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".
  • CAS
    17884-86-5
    Links to other DB

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