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Entry
CA00841                                                            

Classification
Carotenoid Name
Apo-12'-violaxanthal
IUPAC name (3S,5R,6S)-5,6-Epoxy-3-hydroxy-5,6-dihydro-12'-apo-beta-caroten-12'-al
Formula
C25H34O3
Molecular Weight 
382.522 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
7 including one aldehyde (7 in total)
Number of
conjugated multiple bonds 
7 including one aldehyde (7 in total)
Isomers 
  • Cis/trans isomer: CA01135
  • Constitutional isomer: CA01090, CA00881
  • InChI

    InChIKey

    Canonical SMILES

    XLogP
    5.019
    Hydrogen Bond donors
    (Lipinski's definition)
    1
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    3
    LipinskiFailures
    1
    Complexity of molecule
    0.113
    Number of heavy atoms
    28
    TPSA
    (Topological Polar Surface Area) 
    49.830 Å2
    Reaction
    Pathway
    Major carotenoid information

    Minor carotenoid information

    Source organisms
    Citrus sinensis (Ref.162) - Land plant: orange (Streptophyta - Rutaceae)
    Peltigera ponojensis (Ref.237) - Fungi: foliose lichen, commonly known as the dog lichen (Ascomycota - Peltigeraceae)
    References
  • Ref.237: Czeczuga, B.; Beckett, R. P.; Pienaar, R. N., South African Journal of Botany (1988), 54(6), 571-4., "Investigations on carotenoids in lichens. XVIII. Carotenoid content in certain lichens from southern Africa".
  • Ref.162: Pétter Molnár, József Szabolcs, Phytochemistry (1980), Volume 19, Issue 4, Pages 633–637, "β-Citraurin epoxide, a new carotenoid from valencia orange peel".
  • CAS
    62777-81-5
    Links to other DB

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