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Entry
CA00984                                                            

Classification
Carotenoid Name
(2S,5S,6R)-2,6-cyclolycopene-1-methoxy-5-ol
IUPAC name (2S,5S,6R)-1,2,5,6-Tetrahydro-2,6-cyclo-1-methoxy-psi,psi-carotene-5-ol
Formula
C41H60O2
Molecular Weight 
584.89 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
10
Number of
conjugated multiple bonds 
10
Isomers 
  • Constitutional isomer: CA00091, CA00182, CA00167
  • InChI
    InChI=1S/C41H60O2/c1-32(2)18-14-21-35(5)24-16-26-36(6)25-15-22-33(3)19-12-13-20-34(4)23-17-27-37(7)28-29-39-38(40(8,9)43-11)30-31-41(39,10)42/h12-13,15-20,22-29,38-39,42H,14,21,30-31H2,1-11H3/b13-12+,22-15+,23-17+,26-16+,29-28+,33-19+,34-20+,35-24+,36-25+,37-27+/t38-,39+,41-/m0/s1
    InChIKey
    RRKGUCMFKYLBQP-WTGRNGLDSA-N
    Canonical SMILES
    COC([C@H]1CC[C@]([C@@H]1/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/CCC=C(C)C)\C)\C)\C)/C)/C)(C)O)(C)C
    XLogP
    12.456
    Hydrogen Bond donors
    (Lipinski's definition)
    1
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    2
    LipinskiFailures
    2
    Complexity of molecule
    0.049
    Number of heavy atoms
    43
    TPSA
    (Topological Polar Surface Area) 
    29.460 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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