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Entry
CA01056                                                            

Classification
Carotenoid Name
(2R,5R,6R)-2,6-cyclolycopene-1,5-diol
IUPAC name (2R,5R,6R)-2,6-cyclolycopene-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+/t37-,38-,40-/m1/s1
InChIKey
VDFVQEJGOSCZNZ-VGMDOORASA-N
Canonical SMILES
C/C(=C\C=C\C=C(\C=C\C=C(\C=C\[C@@H]1[C@@H](CC[C@@]1(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
Solanum lycopersicum (Ref.318) - Land plant: Solanaceae: tomato
References
  • Ref.318 : Tadashi YOKOTA, Hideo ETOH, Shunji OSHIMA, Kirou HAYAKAWA and Yukio ISHIGURO, Bioscience, Biotechnology, and Biochemistry, Volume 67, Issue 12, 2003, "Oxygenated Lycopene and Dehydrated Lutein in Tomato Puree".
  • CAS

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