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Entry
CA00970                                                            

Classification
Carotenoid Name
β-Cryptoxanthin laurate;
beta-Cryptoxanthin laurate
IUPAC name (3R)-3-Dodecanoyloxy-beta,beta-Carotene
Formula
C52H78O2
Molecular Weight 
735.144 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/C52H78O2/c1-12-13-14-15-16-17-18-19-20-33-50(53)54-47-39-46(7)49(52(10,11)40-47)37-35-44(5)31-24-29-42(3)27-22-21-26-41(2)28-23-30-43(4)34-36-48-45(6)32-25-38-51(48,8)9/h21-24,26-31,34-37,47H,12-20,25,32-33,38-40H2,1-11H3/b22-21+,28-23+,29-24+,36-34+,37-35+,41-26+,42-27+,43-30+,44-31+/t47-/m1/s1
InChIKey
BBSABGISYQGCJF-QRNRQIDLSA-N
Canonical SMILES
CCCCCCCCCCCC(=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
18.763
Hydrogen Bond donors
(Lipinski's definition)
0
Hydrogen Bond Acceptors
(Lipinski's definition)
2
LipinskiFailures
2
Complexity of molecule
0.227
Number of heavy atoms
54
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
    49795-34-8
    Links to other DB

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