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Entry
CA00014                                                            

Classification
Carotenoid Name
4,4'-Diapocarotenoic acid
IUPAC name 4,4'-Diapo-psi,psi-caroten-4-oic acid
Formula
C30H38O2
Molecular Weight 
430.604 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
12
Number of
conjugated multiple bonds 
12
Isomers 
  • Constitutional isomer: CA00830
  • InChI
    InChI=1S/C30H38O2/c1-24(2)14-10-17-27(5)20-11-18-25(3)15-8-9-16-26(4)19-12-21-28(6)22-13-23-29(7)30(31)32/h8-23H,1-7H3,(H,31,32)/b9-8+,17-10+,18-11+,19-12+,22-13+,25-15+,26-16+,27-20+,28-21+,29-23+
    InChIKey
    FUIUCBAOBOEADA-ZPZIOZIESA-N
    Canonical SMILES
    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/C=C(/C(=O)O)\C)\C
    XLogP
    9.487
    Hydrogen Bond donors
    (Lipinski's definition)
    1
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    2
    LipinskiFailures
    2
    Complexity of molecule
    0.000
    Number of heavy atoms
    32
    TPSA
    (Topological Polar Surface Area) 
    37.300 Å2
    Source organisms
    References
  • Ref.73 : Kleinig, Hans; Schmitt, Ruediger; Meister, Walter; Englert, Gerhard; Thommen, Hans, Zeitschrift fuer Naturforschung, C: Journal of Biosciences (1979), 34C(3-4), 181-5., "New C30-​carotenoic acid glucosyl esters from Pseudomonas rhodos".
  • CAS
    70240-65-2
    Links to other DB
    KNApSAcK: C00023143
    LipidBank: VCA1198

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