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Carotenoids DB          Carotenoids DB: CA00034   
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Entry
CA00034                                                            
Classification
Carotenoid Name
4,4'-Diapocaroten-4'-al-4-oic acid
IUPAC name 4'-Oxo-4,4'-diapo-psi,psi-caroten-4-oic acid
Formula
C30H36O3
Molecular Weight 
444.588 g/mol
Structure      Search similar carotenoids

Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
13
Number of
conjugated multiple bonds 
13
Isomers 
  • Constitutional isomer: CA00854
    • InChI

    InChIKey

    Canonical SMILES

    XLogP
    8.113
    Hydrogen Bond donors
    (Lipinski's definition)
    1
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    3
    LipinskiFailures
    2
    Complexity of molecule
    0.000
    Number of heavy atoms
    33
    TPSA
    (Topological Polar Surface Area) 
    54.370 Å2
    Reaction
  • Substrate: CR00227
  • Product: CR00222
    • Pathway
    Major carotenoid information

    Minor carotenoid information

    Source organisms
    Methylobacterium rhodinum -formerly Pseudomonas rhodos (Ref.66) - Alphaproteobacteria (Alphaproteobacteria - Methylobacteriaceae)
    Staphylococcus aureus (Ref.540) - Firmicutes - Bacilli (Firmicutes - Staphylococcaceae)
    References
  • Ref.66: Kleinig, Hans; Schmitt, Ruediger, Zeitschrift fuer Naturforschung, C: Journal of Biosciences (1982), 37C(9), 758-60., "On the biosynthesis of C30 carotenoic acid glucosyl esters in Pseudomonas rhodos. Analysis of car-​mutants".
  • Ref.540: Benjamin N. Mijts, Pyung Cheon Lee, Claudia Schmidt-Dannert, Chemistry & Biology, Volume 12, Issue 4, April 2005, Pages 453–460, "Identification of a Carotenoid Oxygenase Synthesizing Acyclic Xanthophylls: Combinatorial Biosynthesis and Directed Evolution".
    • CAS
    83558-99-0
    Links to other DB
    LipidBank: VCA1196

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