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Entry
CA00880                                                            

Classification
Carotenoid Name
α-Citraurin;
alpha-Citraurin
IUPAC name 3-Hydroxy-8'-apo-epsilon,psi-caroten-8'-al
Formula
C30H40O2
Molecular Weight 
432.62 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
9 including one aldehyde (9 in total)
Number of
conjugated multiple bonds 
9 including one aldehyde (9 in total)
Isomers 
  • Constitutional isomer: CA01126, CA00015, CA00853, CA00832
  • InChI
    InChI=1S/C30H40O2/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/h8-20,22,28-29,32H,21H2,1-7H3/b9-8+,14-10+,15-11+,19-18+,23-12+,24-13+,25-16+,26-17+
    InChIKey
    SPBPMWXNKPPVSX-HZJFZVIASA-N
    Canonical SMILES
    O=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C1C(=CC(CC1(C)C)O)C)\C)\C)/C)/C
    XLogP
    8.318
    Hydrogen Bond donors
    (Lipinski's definition)
    1
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    2
    LipinskiFailures
    1
    Complexity of molecule
    0.083
    Number of heavy atoms
    32
    TPSA
    (Topological Polar Surface Area) 
    37.300 Å2
    Source organisms
    Persea americana (Ref.227) - Land plant: avocado
    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
    514-79-4
    Links to other DB

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