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Entry
CA00881                                                            

Classification
Carotenoid Name
Apo-12'-capsorubinal
IUPAC name (3S,5R)-3-Hydroxy-6-oxo-12'-apo-kappa-caroten-12'-al
Formula
C25H34O3
Molecular Weight 
382.522 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
8 including one ketone and one aldehyde (8 in total)
Number of
conjugated multiple bonds 
8 including one ketone and one aldehyde
Isomers 
  • Constitutional isomer: CA00841, CA01090
  • InChI
    InChI=1S/C25H34O3/c1-19(10-7-8-11-21(3)18-26)12-9-13-20(2)14-15-23(28)25(6)17-22(27)16-24(25,4)5/h7-15,18,22,27H,16-17H2,1-6H3/b8-7+,12-9+,15-14+,19-10+,20-13+,21-11+/t22-,25-/m0/s1
    InChIKey
    MWEPRWWNHJVNMU-KNWYRSANSA-N
    Canonical SMILES
    O=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C(=O)[C@]1(C)C[C@H](CC1(C)C)O)\C)\C)/C
    XLogP
    5.147
    Hydrogen Bond donors
    (Lipinski's definition)
    1
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    3
    LipinskiFailures
    1
    Complexity of molecule
    0.081
    Number of heavy atoms
    28
    TPSA
    (Topological Polar Surface Area) 
    54.370 Å2
    Source organisms
    Capsicum annuum L. (Ref.380) - Land plant: green pepper
    References
  • Ref.380 : Maoka, Takashi; Fujiwara, Yasuhiro; Hashimoto, Keiji; Akimoto, Naoshige, Journal of Agricultural and Food Chemistry¬†(2001),¬†49(3),¬†1601-1606., "Isolation of a Series of Apocarotenoids from the Fruits of the Red Paprika Capsicum annuum L.".
  • CAS
    336105-82-9
    Links to other DB
    KNApSAcK: C00022192

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