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Entry
CA00118                                                            

Classification
Carotenoid Name
Lycopanerols J
IUPAC name Complex derivative of psi,psi-caroten
Formula
C122H238O8
Molecular Weight 
1833.124 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
0
Number of
conjugated multiple bonds 
0
Isomers 
  • Constitutional isomer: CA00114
  • InChI
    InChI=1S/C122H238O8/c1-92(2)50-32-56-98(13)62-38-68-104(19)74-44-86-117(26,124)111-80-81-113(126-111)120(29,89-47-77-107(22)71-41-65-101(16)59-35-53-95(7)8)130-122(31,91-49-79-109(24)73-43-67-103(18)61-37-55-97(11)12)115-83-82-114(127-115)121(30,90-48-78-108(23)72-42-66-102(17)60-36-54-96(9)10)129-119(28,88-46-76-106(21)70-40-64-100(15)58-34-52-94(5)6)112(125-110(25)123)84-85-116-118(27,128-116)87-45-75-105(20)69-39-63-99(14)57-33-51-93(3)4/h92-109,111-116,124H,32-91H2,1-31H3/t98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,111?,112?,113?,114?,115?,116?,117?,118?,119?,120?,121?,122?/m1/s1
    InChIKey
    ZIUGGCOBFYTADZ-NVCRJSQXSA-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(C(OC(=O)C)CCC1OC1(C)CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)(CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)C)C)CCC[C@@H](CCCC(C)C)C
    XLogP
    54.430
    Hydrogen Bond donors
    (Lipinski's definition)
    1
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    8
    LipinskiFailures
    2
    Complexity of molecule
    0.060
    Number of heavy atoms
    130
    TPSA
    (Topological Polar Surface Area) 
    95.980 Å2
    Source organisms
    Botryococcus braunii (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
    565430-10-6
    Links to other DB
    KNApSAcK: C00044897

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