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Entry
CA01062                                                            

Classification
Carotenoid Name
β-Apo-4'-carotenal;
4'-Apo-beta,psi-caroten-4'-al;
beta-Apo-4'-carotenal
IUPAC name 4'-Apo-beta,psi-caroten-4'-al
Formula
C35H46O
Molecular Weight 
482.718 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
12 one aldehyde (12 in total)
Number of
conjugated multiple bonds 
12 one aldehyde (12 in total)
Isomers 
  • Constitutional isomer: CA01122
  • InChI
    InChI=1S/C35H46O/c1-28(17-11-19-30(3)20-13-22-32(5)27-36)15-9-10-16-29(2)18-12-21-31(4)24-25-34-33(6)23-14-26-35(34,7)8/h9-13,15-22,24-25,27H,14,23,26H2,1-8H3/b10-9+,17-11+,18-12+,20-13+,25-24+,28-15+,29-16+,30-19+,31-21+,32-22+
    InChIKey
    FTQSFEZUHZHOAT-BRZOAGJPSA-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/C1=C(C)CCCC1(C)C)\C)\C)/C)/C)/C
    XLogP
    11.464
    Hydrogen Bond donors
    (Lipinski's definition)
    0
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    1
    LipinskiFailures
    2
    Complexity of molecule
    0.073
    Number of heavy atoms
    36
    TPSA
    (Topological Polar Surface Area) 
    17.070 Å2
    Source organisms
    Neurospora crassa (Ref.556) - Fungi: mold
    References
  • Ref.556 : Saelices L, Youssar L, Holdermann I, Al-Babili S, Avalos J., Mol Genet Genomics. 2007 Nov;278(5):527-37. Epub 2007 Jul 4., PMID: 17610084 DOI: 10.1007/s00438-007-0269-2, "Identification of the gene responsible for torulene cleavage in the Neurospora carotenoid pathway.".
  • CAS

    Links to other DB
    KEGG COMPOUND: C19892

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