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Entry
CA00284                                                            
Classification
Carotenoid Name
Torularhodin methyl ester;
P 497
IUPAC name Methyl 3',4'-didehydro-beta,psi-caroten-16'-oate
Formula
C41H54O3
Molecular Weight 
594.842 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
14 including one caroboxylic acid methyl ester (14 in total)
Number of
conjugated multiple bonds 
14 including one caroboxylic acid methyl ester (14 in total)
Isomers 
  • Constitutional isomer: CA00496, CA00645
    • InChI

    InChIKey

    Canonical SMILES

    XLogP
    11.399
    Hydrogen Bond donors
    (Lipinski's definition)
    1
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    3
    LipinskiFailures
    2
    Complexity of molecule
    0.061
    Number of heavy atoms
    44
    TPSA
    (Topological Polar Surface Area) 
    46.530 Å2
    Reaction
    Pathway
    Major carotenoid information

    Minor carotenoid information

    Source organisms
    Protousnea sp. (Ref.388) - Fungi: lichen (Ascomycota - Lecanorineae)
    Cookeina sulcipes (Ref.218) - Fungi: mushroom (Ascomycota - Pezizales)
    References
  • Ref.218: Arpin, Noel; Liaaen Jensen, Synnoeve, Comptes Rendus des Seances de l'Academie des Sciences, Serie D: Sciences Naturelles (1967), 265(15), 1083-5., "Chemotaxonomic study of fungi. Presence of torularhodin methyl ester in Cookeina sulcipes".
  • Ref.388: B. Czeczuga, E. Czeczuga-Semeniuk, S. Calvelo, and S. Liberatore, Journal of Botanical Taxonomy and Geobotany, Volume 116, Issue 3-4, pages 195–200, August 2005, "Carotenoids in representatives of the Protousnea (Parmeliaceae), endemic genus from South America".
    • CAS
    20186-11-2
    Links to other DB
    KNApSAcK: C00023073

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