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Entry
CA00824                                                            

Classification
Carotenoid Name
Valenciaxanthin
IUPAC name (3S,5R,6S)-5,6-Epoxy-5,6,11',12'-tetrahydro-10'-apo-beta-carotene-3,10'-diol
Formula
C27H40O3
Molecular Weight 
412.59 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
6
Number of
conjugated multiple bonds 
6
Isomers 
  • Constitutional isomer: CA00849
  • InChI
    InChI=1S/C27H40O3/c1-21(11-7-8-12-22(2)15-10-18-28)13-9-14-23(3)16-17-27-25(4,5)19-24(29)20-26(27,6)30-27/h7-9,11-14,16-17,24,28-29H,10,15,18-20H2,1-6H3/b8-7+,13-9+,17-16+,21-11+,22-12+,23-14+/t24-,26+,27-/m0/s1
    InChIKey
    FTNZYJHYERPLRL-VYKXQMBHSA-N
    Canonical SMILES
    OCCC/C(=C/C=C/C=C(/C=C/C=C(/C=C/[C@]12O[C@]2(C)C[C@H](CC1(C)C)O)\C)\C)/C
    XLogP
    5.661
    Hydrogen Bond donors
    (Lipinski's definition)
    2
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    3
    LipinskiFailures
    1
    Complexity of molecule
    0.100
    Number of heavy atoms
    30
    TPSA
    (Topological Polar Surface Area) 
    52.990 Å2
    Source organisms
    Spanish Navelinas (Ref.228) - Land plant: orange
    References
  • Ref.228 : Maerki-Fischer, Edith; Eugster, Conrad Hans, Helvetica Chimica Acta (1990), 73(2), 468-75., "Structure of the valenciaxanthins and valenciachromes".
  • CAS
    129566-99-0
    Links to other DB

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