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Entry
CA00166                                                            

Classification
Carotenoid Name
R.g.Keto-I
IUPAC name 1-Methoxy-1,2-dihydro-psi,psi-caroten-4-one
Formula
C41H58O2
Molecular Weight 
582.874 g/mol
Structure   
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, CA00265, CA00376
  • InChI
    InChI=1S/C41H58O2/c1-33(2)19-14-22-36(5)25-17-27-37(6)26-15-23-34(3)20-12-13-21-35(4)24-16-28-38(7)29-18-30-39(8)40(42)31-32-41(9,10)43-11/h12-13,15-21,23-30H,14,22,31-32H2,1-11H3/b13-12+,23-15+,24-16+,27-17+,29-18+,34-20+,35-21+,36-25+,37-26+,38-28+,39-30+
    InChIKey
    KAWQESUNKWSPBA-NMWBISKFSA-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/C=C(/CCC=C(C)C)\C)\C)\C)/C)/C)/C)(C)C
    XLogP
    12.446
    Hydrogen Bond donors
    (Lipinski's definition)
    0
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    2
    LipinskiFailures
    2
    Complexity of molecule
    0.000
    Number of heavy atoms
    43
    TPSA
    (Topological Polar Surface Area) 
    26.300 Å2
    Source organisms
    Rhodopseudomonas globiformis (Ref.341) - Alphaproteobacteria: phototrophic purple non-sulfur bacteria
    References
  • Ref.341 : Schmidt, Karin; Liaaen-Jensen, Synnove, Acta Chemica Scandinavica (1947-1973) (1973), 27(8), 3040-52., "acterial carotenoids.  XLII.  New keto carotenoids from Rhodopseudomonas globiformis (Rhodospirillaceae)".
  • CAS
    38748-34-4
    Links to other DB
    KEGG COMPOUND: C16277
    KNApSAcK: C00022999

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