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Entry
CA00798                                                            
Classification
Carotenoid Name
β-Citraurin epoxide;
beta-Citraurin epoxide
IUPAC name 3-Hydroxy-5,6-epoxy-5,6-dihydro-8'-apo-beta-caroten-8'-al
Formula
C30H40O3
Molecular Weight 
448.62 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
9 including one aldehyde (9 in total)
Number of
conjugated multiple bonds 
9 including one aldehyde (9 in total)
Isomers 
  • Constitutional isomer: CA00028, CA00859, CA00855, CA00882
    • InChI

    InChIKey

    Canonical SMILES

    XLogP
    6.799
    Hydrogen Bond donors
    (Lipinski's definition)
    1
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    3
    LipinskiFailures
    1
    Complexity of molecule
    0.096
    Number of heavy atoms
    33
    TPSA
    (Topological Polar Surface Area) 
    49.830 Å2
    Reaction
    Pathway
    Major carotenoid information

    Minor carotenoid information

    Source organisms
    Aesculus hippocastanum (Ref.781) - Land plant: pollens of European horse chestnut (Streptophyta - Sapindaceae)
    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".
  • Ref.781: Jozsef Deli et al., Helvetica Chimica Acta - Vol. 81 (1998), "Aesculaxanthin, a New Carotenoid Isolated from Pollens of Aesculus hippocastanum", DOI: 10.1002/(SICI)1522-2675(19981007)81:10<1815::AID-HLCA1815>3.0.CO;2-R.
    • CAS
    51769-08-5
    Links to other DB

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