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Entry
CA00117                                                            

Classification
Carotenoid Name
Lycopanerols I
IUPAC name Complex derivative of psi,psi-caroten
Formula
C62H114O3
Molecular Weight 
907.532 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
3
Number of
conjugated multiple bonds 
13
Isomers 
InChI
InChI=1S/C62H114O3/c1-13-14-15-16-17-18-19-20-21-22-23-24-25-45-58-48-59(64-12)50-60(49-58)65-61(62(11,63)47-32-44-57(10)42-30-38-54(7)36-27-34-52(4)5)46-31-43-56(9)41-29-40-55(8)39-28-37-53(6)35-26-33-51(2)3/h21-22,43,48-55,57,61,63H,13-20,23-42,44-47H2,1-12H3/b22-21-,56-43+/t53-,54-,55-,57-,61?,62?/m1/s1
InChIKey
DZPDKJWEAHJCTO-IXXKPTCXSA-N
Canonical SMILES
CCCCCCCCC/C=C\CCCCc1cc(cc(c1)OC)OC(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
28.413
Hydrogen Bond donors
(Lipinski's definition)
1
Hydrogen Bond Acceptors
(Lipinski's definition)
3
LipinskiFailures
2
Complexity of molecule
0.034
Number of heavy atoms
65
TPSA
(Topological Polar Surface Area) 
38.690 Å2
Source organisms
Botryococcus braunii L race (Ref.65) - Green alga: Trebouxiophyceae
References
  • Ref.65 : Metzger, Pierre; Rager, Marie-Noeelle; Sellier, Nicole; Largeau, Claude, Journal of Natural Products (2003), 66(6), 772-778., "Lycopanerols I-‚ÄčL, four new tetraterpenoid ethers from Botryococcus braunii".
  • CAS
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