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Entry
CA00826                                                            

Classification
Carotenoid Name
β-Citraurinene;
beta-Citraurinene
IUPAC name (3R)-8'-Apo-beta-caroten-3-ol
Formula
C30H42O
Molecular Weight 
418.636 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
9
Number of
conjugated multiple bonds 
9
Isomers 
  • Constitutional isomer: CA01009, CA00012, CA01144, CA01145
  • InChI
    InChI=1S/C30H42O/c1-23(2)13-11-16-24(3)14-9-10-15-25(4)17-12-18-26(5)19-20-29-27(6)21-28(31)22-30(29,7)8/h9-20,28,31H,21-22H2,1-8H3/b10-9+,16-11+,17-12+,20-19+,24-14+,25-15+,26-18+/t28-/m1/s1
    InChIKey
    GKMHSJYLRXLVRG-QZMSTDJESA-N
    Canonical SMILES
    O[C@@H]1CC(=C(C(C1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(C)C)\C)/C)/C)C
    XLogP
    8.973
    Hydrogen Bond donors
    (Lipinski's definition)
    1
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    1
    LipinskiFailures
    1
    Complexity of molecule
    0.082
    Number of heavy atoms
    31
    TPSA
    (Topological Polar Surface Area) 
    20.230 Å2
    Source organisms
    Citrus reticulata (Ref.229) - Land plant: mandarin orange, tangerine
    Citrus hybrid, Robinson (Ref.230) - Land plant: Robinson tangerine
    References
  • Ref.229 : Farin, Dina; Ikan, Raphael; Gross, Jeana, Farin, Dina; Ikan, Raphael; Gross, Jeana, "The carotenoid pigments in the juice and flavedo of a mandarin hybrid (Citrus reticulata) cv Michal during ripening".
  • Ref.230 : Leuenberger, Urs; Stewart, Ivan, Leuenberger, Urs; Stewart, Ivan, Phytochemistry, Volume 15, Issue 1, 1976, Pages 227–229, "β-Citraurinene, a new C30-citrus carotenoid".
  • CAS
    58947-97-0
    Links to other DB

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