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Entry
CA00971                                                            

Classification
Carotenoid Name
β-Cryptoxanthin palmitoleate;
beta-Cryptoxanthin palmitoleate
IUPAC name (3R)-3-(9-cis-Hexadecanoyloxy)-beta,beta-Carotene
Formula
C56H86O2
Molecular Weight 
791.248 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/C56H84O2/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-37-54(57)58-51-43-50(7)53(56(10,11)44-51)41-39-48(5)35-28-33-46(3)31-26-25-30-45(2)32-27-34-47(4)38-40-52-49(6)36-29-42-55(52,8)9/h17-18,25-28,30-35,38-41,51H,12-16,19-24,29,36-37,42-44H2,1-11H3/b18-17-,26-25+,32-27+,33-28+,40-38+,41-39+,45-30+,46-31+,47-34+,48-35+/t51-/m1/s1
InChIKey
BPCXMAYEGVVXMK-IQLCJWNESA-N
Canonical SMILES
CCCCCC/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
20.523
Hydrogen Bond donors
(Lipinski's definition)
0
Hydrogen Bond Acceptors
(Lipinski's definition)
2
LipinskiFailures
2
Complexity of molecule
0.211
Number of heavy atoms
58
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
    178924-47-5
    Links to other DB

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