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Entry
CA00013                                                            

Classification
Carotenoid Name
4,4'-Diapolycopenedial;
4,4'-diapolycopen-4,4'-dial
IUPAC name 4,4'-Diapo-psi,psi-carotene-4,4'-dial
Formula
C30H36O2
Molecular Weight 
428.588 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
  • Dark-reddish purple color (Ref.535).
  • Number of
    conjugated double bonds 
    13
    Number of
    conjugated multiple bonds 
    13
    Isomers 
    InChI
    InChI=1S/C30H36O2/c1-25(15-9-17-27(3)19-11-21-29(5)23-31)13-7-8-14-26(2)16-10-18-28(4)20-12-22-30(6)24-32/h7-24H,1-6H3/b8-7+,15-9+,16-10+,19-11+,20-12+,25-13+,26-14+,27-17+,28-18+,29-21+,30-22+
    InChIKey
    OBHXTIIHLYSQRY-RAGRHNDSSA-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=O)\C)\C)\C)/C)/C)/C
    XLogP
    8.194
    Hydrogen Bond donors
    (Lipinski's definition)
    0
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    2
    LipinskiFailures
    2
    Complexity of molecule
    0.000
    Number of heavy atoms
    32
    TPSA
    (Topological Polar Surface Area) 
    34.140 Å2
    Source organisms
    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.535 : Tao L, Schenzle A, Odom JM, Cheng Q., Appl Environ Microbiol. 2005 Jun;71(6):3294-301., "Novel carotenoid oxidase involved in biosynthesis of 4,4'-diapolycopene dialdehyde.".
  • CAS
    5056-18-8
    Links to other DB
    KEGG COMPOUND: C19798
    KNApSAcK: C00023142
    LipidBank: VCA1195
    ProCarDB: C1843

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