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Entry
CA00969                                                            

Classification
Carotenoid Name
β-Cryptoxanthin caprate;
beta-Cryptoxanthin caprate
IUPAC name (3R)-3-Decanoyloxy-beta,beta-Carotene
Formula
C50H74O2
Molecular Weight 
707.092 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
11
Number of
conjugated multiple bonds 
11
Isomers 
  • Constitutional isomer: CA01194, CA00930, CA00940
  • InChI
    InChI=1S/C50H74O2/c1-12-13-14-15-16-17-18-31-48(51)52-45-37-44(7)47(50(10,11)38-45)35-33-42(5)29-22-27-40(3)25-20-19-24-39(2)26-21-28-41(4)32-34-46-43(6)30-23-36-49(46,8)9/h19-22,24-29,32-35,45H,12-18,23,30-31,36-38H2,1-11H3/b20-19+,26-21+,27-22+,34-32+,35-33+,39-24+,40-25+,41-28+,42-29+/t45-/m1/s1
    InChIKey
    PXJNWYHZVDYQBE-RGVHLPJASA-N
    Canonical SMILES
    CCCCCCCCCC(=O)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/C1=C(C)CCCC1(C)C)\C)\C)/C)/C)C
    XLogP
    17.625
    Hydrogen Bond donors
    (Lipinski's definition)
    0
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    2
    LipinskiFailures
    2
    Complexity of molecule
    0.238
    Number of heavy atoms
    52
    TPSA
    (Topological Polar Surface Area) 
    26.300 Å2
    Source organisms
    Citrus reticulata (Ref.292) - Land plant: mandarin orange, tangerine
    References
  • Ref.292 : Thomas Wingerath ,Wilhelm Stahl ,Dieter Kirsch, Raimund Kaufmann, and Helmut Sies, J. Agric. Food Chem., 1996, 44 (8), pp 2006–2013, DOI: 10.1021/jf960057y, "Fruit Juice Carotenol Fatty Acid Esters and Carotenoids As Identified by Matrix-Assisted Laser Desorption Ionization (MALDI) Mass Spectrometry".
  • CAS
    117191-85-2
    Links to other DB

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