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Entry
CA00110                                                            

Classification
Carotenoid Name
Lycopanerols D acetate
IUPAC name Complex derivative of psi,psi-caroten
Formula
C82H160O6
Molecular Weight 
1242.1 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
0
Number of
conjugated multiple bonds 
0
Isomers 
InChI
InChI=1S/C82H160O6/c1-62(2)34-22-38-66(9)42-26-46-70(13)50-30-58-79(18,84)75-54-55-77(86-75)81(20,60-32-52-72(15)48-28-44-68(11)40-24-36-64(5)6)88-82(21,61-33-53-73(16)49-29-45-69(12)41-25-37-65(7)8)78-57-56-76(85-74(17)83)80(19,87-78)59-31-51-71(14)47-27-43-67(10)39-23-35-63(3)4/h62-73,75-78,84H,22-61H2,1-21H3/t66-,67-,68-,69-,70-,71-,72-,73-,75?,76-,77?,78+,79?,80+,81?,82?/m1/s1
InChIKey
GDNMYGJZQSCLLN-ZIZXQGPGSA-N
Canonical SMILES
C[C@@H](CCCC(C1CCC(O1)C(CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)(O)C)(OC([C@@H]1CC[C@H]([C@](O1)(C)CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)OC(=O)C)(CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)C)C)CCC[C@@H](CCCC(C)C)C
XLogP
36.194
Hydrogen Bond donors
(Lipinski's definition)
1
Hydrogen Bond Acceptors
(Lipinski's definition)
6
LipinskiFailures
2
Complexity of molecule
0.056
Number of heavy atoms
88
TPSA
(Topological Polar Surface Area) 
74.220 Å2
Source organisms
Botryococcus braunii L race (Ref.60) - Green alga: Trebouxiophyceae
References
  • Ref.60 : M. N. Rager, P. Metzger, Phytochemistry 54 (2000) pp. 427-437, "Six novel tetraterpenoid ethers, lycopanerols B-G, and some other constituents from the grreen microalga Botryococcus braunii".
  • CAS
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