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Entry
CA00813                                                            

Classification
Carotenoid Name
Persicaxanthin
IUPAC name (3S,5R,6S)-5,6-Epoxy-5,6-dihydro-12'-apo-beta-carotene-3,12'-diol
Formula
C25H36O3
Molecular Weight 
384.538 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: CA00814
  • InChI
    InChI=1S/C25H36O3/c1-19(10-7-8-11-21(3)18-26)12-9-13-20(2)14-15-25-23(4,5)16-22(27)17-24(25,6)28-25/h7-15,22,26-27H,16-18H2,1-6H3/b8-7+,12-9+,15-14+,19-10+,20-13+,21-11+/t22-,24+,25-/m0/s1
    InChIKey
    JQVNCYNADFKYNN-LKODNMENSA-N
    Canonical SMILES
    OC/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
    4.512
    Hydrogen Bond donors
    (Lipinski's definition)
    2
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    3
    LipinskiFailures
    0
    Complexity of molecule
    0.109
    Number of heavy atoms
    28
    TPSA
    (Topological Polar Surface Area) 
    52.990 Å2
    Source organisms
    Prunus salina (Ref.238) - Land plant: Rosaceae: prune
    References
  • Ref.238 : Gross, Jeana, Gartenbauwissenschaft (1984), 49(1), 18-21., "Carotenoid pigments in three plum cultivars".
  • CAS
    80952-82-5
    Links to other DB
    KNApSAcK: C00023130

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