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Entry
CA00112                                                            

Classification
Carotenoid Name
Lycopanerols F
IUPAC name Complex derivative of psi,psi-caroten
Formula
C120H236O7
Molecular Weight 
1791.088 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
0
Number of
conjugated multiple bonds 
13
Isomers 
InChI
InChI=1S/C120H236O7/c1-91(2)49-31-55-97(13)61-37-67-103(19)73-43-85-115(25,121)109-79-81-111(123-109)117(27,87-45-75-105(21)69-39-63-99(15)57-33-51-93(5)6)126-119(29,89-47-77-107(23)71-41-65-101(17)59-35-53-95(9)10)113-83-84-114(125-113)120(30,90-48-78-108(24)72-42-66-102(18)60-36-54-96(11)12)127-118(28,88-46-76-106(22)70-40-64-100(16)58-34-52-94(7)8)112-82-80-110(124-112)116(26,122)86-44-74-104(20)68-38-62-98(14)56-32-50-92(3)4/h91-114,121-122H,31-90H2,1-30H3/t97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109?,110?,111?,112?,113?,114?,115?,116?,117?,118?,119?,120?/m1/s1
InChIKey
QIKWYKOHENNMID-FTIRMPJWSA-N
Canonical SMILES
C[C@@H](CCCC(C1CCC(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)(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)C)CCC[C@@H](CCCC(C)C)C
XLogP
53.690
Hydrogen Bond donors
(Lipinski's definition)
2
Hydrogen Bond Acceptors
(Lipinski's definition)
7
LipinskiFailures
2
Complexity of molecule
0.058
Number of heavy atoms
127
TPSA
(Topological Polar Surface Area) 
86.610 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
    295342-62-0
    Links to other DB
    KNApSAcK: C00037453

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