Carotenoids obi
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Carotenoids DB          Carotenoids DB: CA00265   
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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

    InChIKey

    Canonical SMILES

    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
    Reaction
  • Substrate: CR00152
  • Product: CR00369
    • Pathway
  • Pathway: CB000054
    • Major carotenoid information

    Minor carotenoid information

    Source organisms
    Thiocystis gelatinosa (Ref.245) - purple sulfur bacteria, same as Thiothece gelatinosa (Gammaproteobacteria - Chromatiaceae)
    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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