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Entry
CA00873                                                            

Classification
Carotenoid Name
α-Citraurinol;
alpha-Citraurinol
IUPAC name (3R,6R)-8'-Apo-epsilo,psi-carotene-3,8'-diol
Formula
C30H42O2
Molecular Weight 
434.636 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
8
Number of
conjugated multiple bonds 
8
Isomers 
  • Constitutional isomer: CA00833
  • InChI
    InChI=1S/C30H42O2/c1-23(12-8-9-13-24(2)15-11-17-26(4)22-31)14-10-16-25(3)18-19-29-27(5)20-28(32)21-30(29,6)7/h8-20,28-29,31-32H,21-22H2,1-7H3/b9-8+,14-10+,15-11+,19-18+,23-12+,24-13+,25-16+,26-17+/t28-,29-/m0/s1
    InChIKey
    NAYOIRJPBVKAOP-IZBCYEQHSA-N
    Canonical SMILES
    OC/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/[C@H]1C(=C[C@@H](CC1(C)C)O)C)\C)\C)/C)/C
    XLogP
    7.811
    Hydrogen Bond donors
    (Lipinski's definition)
    2
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    2
    LipinskiFailures
    1
    Complexity of molecule
    0.081
    Number of heavy atoms
    32
    TPSA
    (Topological Polar Surface Area) 
    40.460 Å2
    Source organisms
    Aplysia kurodai (Ref.227) - Kuroda's sea hare
    References
  • Ref.227 : Yamashita, Eiji; Matsuno, Takao, Comparative Biochemistry and Physiology, Part B:  Biochemistry & Molecular Biology (1990), 96B(3), 465-70., "A new apocarotenoid from the sea hare Aplysia kurodai".
  • CAS
    130196-31-5
    Links to other DB
    KNApSAcK: C00023117

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