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Entry
CA00286                                                            

Classification
Carotenoid Name
Reticulataxanthin
IUPAC name (3R)-3-Hydroxy-5',6'-dihydro-5'-apo-18'-nor-beta,psi-caroten-6'-one
Formula
C33H44O2
Molecular Weight 
472.682 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
11 including one ketone (11 in total)
Number of
conjugated multiple bonds 
11 including one ketone (11 in total)
Isomers 
  • Constitutional isomer: CA00793
  • InChI
    InChI=1S/C33H44O2/c1-25(15-11-17-27(3)19-21-30(6)34)13-9-10-14-26(2)16-12-18-28(4)20-22-32-29(5)23-31(35)24-33(32,7)8/h9-22,31,35H,23-24H2,1-8H3/b10-9+,15-11+,16-12+,21-19+,22-20+,25-13+,26-14+,27-17+,28-18+/t31-/m1/s1
    InChIKey
    JNRFHJQRIUJTNO-NMHJOPEOSA-N
    Canonical SMILES
    O[C@@H]1CC(=C(C(C1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C(=O)C)\C)\C)/C)/C)C
    XLogP
    8.685
    Hydrogen Bond donors
    (Lipinski's definition)
    1
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    2
    LipinskiFailures
    1
    Complexity of molecule
    0.076
    Number of heavy atoms
    35
    TPSA
    (Topological Polar Surface Area) 
    37.300 Å2
    Source organisms
    Citrus reticulata (Ref.268) - Land plant: mandarin orange, tangerine
    References
  • Ref.268 : Henry Yokoyama , Michael J. White , Carl E. Vandercook, J. Org. Chem., 1965, 30 (7), pp 2482–2483, "Citrus Carotenoids. III. The Structure of Reticulataxanthin".
  • CAS
    28368-09-4
    Links to other DB

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