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Entry
CA00085                                                            

Classification
Carotenoid Name
2,6-Cyclolycopene-1,5-diol
IUPAC name 1,2,5,6-Tetrahydro-2,6-cyclo-psi,psi-carotene-1,5-diol
Formula
C40H58O2
Molecular Weight 
570.864 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
10
Number of
conjugated multiple bonds 
10
Isomers 
InChI
InChI=1S/C40H58O2/c1-31(2)17-13-20-34(5)23-15-25-35(6)24-14-21-32(3)18-11-12-19-33(4)22-16-26-36(7)27-28-38-37(39(8,9)41)29-30-40(38,10)42/h11-12,14-19,21-28,37-38,41-42H,13,20,29-30H2,1-10H3/b12-11+,21-14+,22-16+,25-15+,28-27+,32-18+,33-19+,34-23+,35-24+,36-26+
InChIKey
VDFVQEJGOSCZNZ-HNNISBQLSA-N
Canonical SMILES
C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1C(CCC1(C)O)C(O)(C)C)/C)/C)/C=C/C=C(/C=C/C=C(/CCC=C(C)C)\C)\C
XLogP
11.937
Hydrogen Bond donors
(Lipinski's definition)
2
Hydrogen Bond Acceptors
(Lipinski's definition)
2
LipinskiFailures
2
Complexity of molecule
0.050
Number of heavy atoms
42
TPSA
(Topological Polar Surface Area) 
40.460 Å2
Source organisms
Homo sapiens (Ref.211) - Human
References
  • Ref.211 : Frederick Khachik Paul S. Bernstein, and Donita L. Garland, Investigative Ophthalmology & Visual Science, August 1997, Vol. 38, No. 9, "Identification of lutein and zeaxanthin oxidation products in human and monkey retinas.".
  • CAS
    223744-29-4
    Links to other DB
    KNApSAcK: C00022896
    MassBank: CA000186

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