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Entry
CA00983                                                            

Classification
Carotenoid Name
(2S,5R,6R)-1,16-didehydro- 2,6-cyclolycopene-5-ol
IUPAC name (2S,5R,6R)-1,2,5,6-Tetrahydro-1,16-didehydro-2,6-cyclo-psi,psi-carotene-5-ol
Formula
C40H56O
Molecular Weight 
552.848 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/C40H56O/c1-31(2)17-13-20-35(7)23-15-25-36(8)24-14-21-33(5)18-11-12-19-34(6)22-16-26-37(9)27-28-39-38(32(3)4)29-30-40(39,10)41/h11-12,14-19,21-28,38-39,41H,3,13,20,29-30H2,1-2,4-10H3/b12-11+,21-14+,22-16+,25-15+,28-27+,33-18+,34-19+,35-23+,36-24+,37-26+/t38-,39-,40+/m1/s1
InChIKey
VCNCJIZOKAMQEY-LDXBAWLQSA-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(=C)C)/C)/C)/C=C/C=C(/C=C/C=C(/CCC=C(C)C)\C)\C
XLogP
12.664
Hydrogen Bond donors
(Lipinski's definition)
1
Hydrogen Bond Acceptors
(Lipinski's definition)
1
LipinskiFailures
2
Complexity of molecule
0.052
Number of heavy atoms
41
TPSA
(Topological Polar Surface Area) 
20.230 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
    -
    Links to other DB
    MassBank: CA000185

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