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Entry
CA00265                                                            

Classification
Carotenoid Name
Thiothece-474
IUPAC name 1'-Methoxy-1',2'-dihydro-beta,psi-caroten-4'-one
Formula
C41H58O2
Molecular Weight 
582.874 g/mol
Structure      Search similar carotenoids

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: CA00090, CA00156, CA00165, CA00166, CA00376
  • InChI
    InChI=1S/C41H58O2/c1-32(20-14-22-34(3)24-16-25-37(6)39(42)29-31-41(9,10)43-11)18-12-13-19-33(2)21-15-23-35(4)27-28-38-36(5)26-17-30-40(38,7)8/h12-16,18-25,27-28H,17,26,29-31H2,1-11H3/b13-12+,20-14+,21-15+,24-16+,28-27+,32-18+,33-19+,34-22+,35-23+,37-25+
    InChIKey
    VOXGPKABGLVWPB-XBIRMVLJSA-N
    Canonical SMILES
    COC(CCC(=O)/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C)/C)/C)/C)(C)C
    XLogP
    12.520
    Hydrogen Bond donors
    (Lipinski's definition)
    0
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    2
    LipinskiFailures
    2
    Complexity of molecule
    0.059
    Number of heavy atoms
    43
    TPSA
    (Topological Polar Surface Area) 
    26.300 Å2
    Source organisms
    Thiothece gelatinosa (Ref.245) - purple sulfur bacteria
    References
  • Ref.245 : Andrewes, A. G.; Liaaen-Jensen, S., Acta Chemica Scandinavica (1947-1973) (1972), 26(6), 2194-204., "Bacterial carotenoids.  XXXVII.  Carotenoids of Thiorhodaceae.  9.  Structural elucidation of five minor carotenoids from Thiothece gelatinosa".
  • CAS
    38647-31-3
    Links to other DB
    KEGG COMPOUND: C16279
    KNApSAcK: C00022996

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