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Entry
CA00108                                                            

Classification
Carotenoid Name
Lycopanerols C
IUPAC name Complex derivative of psi,psi-caroten
Formula
C56H110O2
Molecular Weight 
815.44 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
0
Number of
conjugated multiple bonds 
11
Isomers 
InChI
InChI=1S/C56H110O2/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-25-47-58-55(56(11,57)46-32-44-54(10)42-30-38-51(7)36-27-34-49(4)5)45-31-43-53(9)41-29-40-52(8)39-28-37-50(6)35-26-33-48(2)3/h19-20,43,48-52,54-55,57H,12-18,21-42,44-47H2,1-11H3/b20-19?,53-43+/t50-,51-,52-,54-,55?,56?/m1/s1
InChIKey
NNRZPAOPKOIQCF-KHLZDBBNSA-N
Canonical SMILES
CCCCCCCC/C=C/CCCCCCOC(C(CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)(O)C)CC/C=C(/CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)\C
XLogP
26.414
Hydrogen Bond donors
(Lipinski's definition)
1
Hydrogen Bond Acceptors
(Lipinski's definition)
2
LipinskiFailures
2
Complexity of molecule
0.000
Number of heavy atoms
58
TPSA
(Topological Polar Surface Area) 
29.460 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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