Carotenoids obi
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Entry
CA00820                                                            

Classification
Carotenoid Name
Apo-10'-violaxanthal
IUPAC name (3S,5R,6S)-5,6-Epoxy-3-hydroxy-5,6-dihydro-10'-apo-beta-caroten-10'-al
Formula
C27H36O3
Molecular Weight 
408.558 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
8 including one aldehyde (8 in total)
Number of
conjugated multiple bonds 
8 including one aldehyde (8 in total)
Isomers 
  • Constitutional isomer: CA00900
  • InChI

    InChIKey

    Canonical SMILES

    XLogP
    5.924
    Hydrogen Bond donors
    (Lipinski's definition)
    1
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    3
    LipinskiFailures
    1
    Complexity of molecule
    0.106
    Number of heavy atoms
    30
    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)
    References
  • 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
    17237-68-2
    Links to other DB
    KNApSAcK: C00023126

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