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Entry
CA00814                                                            

Classification
Carotenoid Name
Persicachrome
IUPAC name (3S,5R,8RS)-5,8-Epoxy-5,8-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 
5
Number of
conjugated multiple bonds 
5
Isomers 
  • Constitutional isomer: CA00813
  • InChI
    InChI=1S/C25H36O3/c1-18(10-7-8-11-19(2)17-26)12-9-13-20(3)22-14-23-24(4,5)15-21(27)16-25(23,6)28-22/h7-14,21-22,26-27H,15-17H2,1-6H3/b8-7+,12-9+,18-10+,19-11+,20-13+/t21-,22?,25+/m0/s1
    InChIKey
    MLVPRCYREVPVES-BTEVJSOVSA-N
    Canonical SMILES
    OC/C(=C/C=C/C=C(/C=C/C=C(/C1C=C2[C@@](O1)(C)C[C@H](CC2(C)C)O)\C)\C)/C
    XLogP
    3.258
    Hydrogen Bond donors
    (Lipinski's definition)
    2
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    3
    LipinskiFailures
    0
    Complexity of molecule
    0.141
    Number of heavy atoms
    28
    TPSA
    (Topological Polar Surface Area) 
    49.690 Å2
    Source organisms
    Prunus salina (Ref.238) - Land plant: Rosaceae: prune
    Prunus domestica (Ref.239) - Land plant: Rosaceae: prune
    References
  • Ref.238 : Gross, Jeana, Gartenbauwissenschaft (1984), 49(1), 18-21., "Carotenoid pigments in three plum cultivars".
  • Ref.239 : Curl, A Laurence, Journal of Food Science (1963), 28, 623-6., "Carotenoids of Italian prunes".
  • CAS
    80931-31-3
    Links to other DB
    KNApSAcK: C00023131

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