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Entry
CA00830                                                            

Classification
Carotenoid Name
8'-Apoalloxanthinal
IUPAC name (3R)-3-Hydroxy-7,8-didehydro-8'-apo-beta-caroten-8'-al
Formula
C30H38O2
Molecular Weight 
430.604 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
8 including one aldehyde (8 in total)
Number of
conjugated multiple bonds 
10 including one aldehyde (10 in total)
Isomers 
  • Constitutional isomer: CA00014
  • InChI
    InChI=1S/C30H38O2/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/h8-17,22,28,32H,20-21H2,1-7H3/b9-8+,14-10+,15-11+,23-12+,24-13+,25-16+,26-17+/t28-/m1/s1
    InChIKey
    IKHXVHBELYIQOW-BDQJDLMXSA-N
    Canonical SMILES
    O=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C#CC1=C(C)C[C@H](CC1(C)C)O)\C)\C)/C)/C
    XLogP
    7.565
    Hydrogen Bond donors
    (Lipinski's definition)
    1
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    2
    LipinskiFailures
    1
    Complexity of molecule
    0.086
    Number of heavy atoms
    32
    TPSA
    (Topological Polar Surface Area) 
    37.300 Å2
    Source organisms
    Mytilus coruscus (Ref.317) - Shellfish: bivalve
    References
  • Ref.317 : Maoka, Takashi, Journal of Natural Products¬†(1997),¬†60(6),¬†616-617., "A new apocarotenoid from the marine shellfish Mytilus coruscus".
  • CAS
    190849-79-7
    Links to other DB
    KNApSAcK: C00023113
    MassBank: CA000006

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