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Entry
CA00569                                                            

Classification
Carotenoid Name
Violerythrin
IUPAC name 2,2'-Dinor-beta,beta-carotene-3,4,3',4'-tetrone
Formula
C38H44O4
Molecular Weight 
564.732 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
  • Blue/Colorless color (Ref.495).
  • Number of
    conjugated double bonds 
    15 including four ketones (15 in total)
    Number of
    conjugated multiple bonds 
    15 including four ketones (15 in total)
    Isomers 
    InChI
    InChI=1S/C38H44O4/c1-25(17-13-19-27(3)21-23-31-29(5)33(39)35(41)37(31,7)8)15-11-12-16-26(2)18-14-20-28(4)22-24-32-30(6)34(40)36(42)38(32,9)10/h11-24H,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,25-15+,26-16+,27-19+,28-20+
    InChIKey
    DXGGDMSNCNNMOK-KNZSRCDBSA-N
    Canonical SMILES
    C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)C(=O)C(=O)C1(C)C)/C)/C)/C=C/C=C(/C=C/C1=C(C)C(=O)C(=O)C1(C)C)\C
    XLogP
    8.556
    Hydrogen Bond donors
    (Lipinski's definition)
    0
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    4
    LipinskiFailures
    1
    Complexity of molecule
    0.326
    Number of heavy atoms
    42
    TPSA
    (Topological Polar Surface Area) 
    68.280 Å2
    Source organisms
    Actinia equina (Ref.254) - Sea anemone
    References
  • Ref.254 : Hertzberg, Sissel; Liaaen-Jensen, Synnoeve; Enzell, Curt R.; Francis, George W., Acta Chemica Scandinavica (1947-1973) (1969), 23(10), 3290-312., "Animal carotenoids.  3.  Carotenoids of Actinia equina; structure determination of actinioerythrin and violerythrin".
  • Ref.495 : Synnove Liaaen-Jensen, and Geir Kildahl-Andersen, ARKIVOC 2008 (vi) 5-25, "Blue carotenoids".
  • CAS
    22453-06-1
    Links to other DB

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