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Entry
CA00254                                                            

Classification
Carotenoid Name
Torularhodinaldehyde
IUPAC name 3',4'-Didehydro-beta,psi-caroten-16'-al
Formula
C40H52O
Molecular Weight 
548.816 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
14
Number of
conjugated multiple bonds 
14
Isomers 
  • Constitutional isomer: CA00160, CA00255, CA00320, CA00364, CA00460, CA00540, CA00724, CA00729
  • InChI
    InChI=1S/C40H52O/c1-32(19-12-21-34(3)22-13-23-35(4)24-15-26-37(6)31-41)17-10-11-18-33(2)20-14-25-36(5)28-29-39-38(7)27-16-30-40(39,8)9/h10-15,17-26,28-29,31H,16,27,30H2,1-9H3/b11-10+,19-12+,20-14+,22-13+,24-15+,29-28+,32-17+,33-18+,34-21+,35-23+,36-25+,37-26+
    InChIKey
    IAEFJGPZEPGPGJ-HMHVFHPLSA-N
    Canonical SMILES
    O=C/C(=C/C=C/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C)/C)/C)/C)/C
    XLogP
    13.244
    Hydrogen Bond donors
    (Lipinski's definition)
    0
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    1
    LipinskiFailures
    2
    Complexity of molecule
    0.065
    Number of heavy atoms
    41
    TPSA
    (Topological Polar Surface Area) 
    17.070 Å2
    Source organisms
    Rhodotorula aurantiaca  - Fungi: psychrophilic antarctic yeast
    References

    CAS
    5999-29-1
    Links to other DB
    KNApSAcK: C00034725

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