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Entry
CA00973                                                            

Classification
Carotenoid Name
β-Cryptoxanthin oleate;
beta-Cryptoxanthin oleate
IUPAC name (3R)-3-(9-cis-Octadecanoyloxy)-beta,beta-Carotene
Formula
C54H82O2
Molecular Weight 
763.196 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
11
Number of
conjugated multiple bonds 
11
Isomers 
InChI
InChI=1S/C58H88O2/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-39-56(59)60-53-45-52(7)55(58(10,11)46-53)43-41-50(5)37-30-35-48(3)33-28-27-32-47(2)34-29-36-49(4)40-42-54-51(6)38-31-44-57(54,8)9/h19-20,27-30,32-37,40-43,53H,12-18,21-26,31,38-39,44-46H2,1-11H3/b20-19-,28-27+,34-29+,35-30+,42-40+,43-41+,47-32+,48-33+,49-36+,50-37+/t53-/m1/s1
InChIKey
QAOOANGNCMDMQG-GIVWXHECSA-N
Canonical SMILES
CCCCCCCC/C=C\CCCCCCCC(=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
21.661
Hydrogen Bond donors
(Lipinski's definition)
0
Hydrogen Bond Acceptors
(Lipinski's definition)
2
LipinskiFailures
2
Complexity of molecule
0.203
Number of heavy atoms
60
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
    73690-04-7
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