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Entry
CA00107                                                            

Classification
Carotenoid Name
Lycopanerols B
IUPAC name Complex derivative of psi,psi-caroten
Formula
C94H184O6
Molecular Weight 
1410.412 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/C94H184O6/c1-21-22-23-24-25-27-63-86-87(97-86)64-28-26-29-73-96-94(71-41-62-85(17)58-37-54-81(13)50-33-46-77(8)9)72-42-65-90(99-94)93(20,70-40-61-84(16)57-36-53-80(12)49-32-45-76(6)7)100-92(19,69-39-60-83(15)56-35-52-79(11)48-31-44-75(4)5)89-67-66-88(98-89)91(18,95)68-38-59-82(14)55-34-51-78(10)47-30-43-74(2)3/h74-90,95H,21-73H2,1-20H3/t78-,79-,80-,81-,82-,83-,84-,85-,86?,87?,88?,89?,90+,91?,92?,93?,94+/m1/s1
InChIKey
ZYAPHRDHTLUGOL-VIQLRADWSA-N
Canonical SMILES
CCCCCCCCC1OC1CCCCCO[C@]1(CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)CCC[C@H](O1)C(OC(C1CCC(O1)C(CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)(O)C)(CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)C)(CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)C
XLogP
41.309
Hydrogen Bond donors
(Lipinski's definition)
1
Hydrogen Bond Acceptors
(Lipinski's definition)
6
LipinskiFailures
2
Complexity of molecule
0.081
Number of heavy atoms
100
TPSA
(Topological Polar Surface Area) 
69.680 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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