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Entry
CA00196                                                            

Classification
Carotenoid Name
Retrodehydro-γ-carotene;
Retrodehydro-gamma-carotene
IUPAC name 4',5'-Didehydro-4,5'-retro-beta,psi-carotene
Formula
C40H54
Molecular Weight 
534.832 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: CA00042, CA00190, CA00307, CA00710, CA00315, CA00316, CA00588
  • InChI
    InChI=1S/C40H54/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-12,14-16,18-30H,13,17,31H2,1-10H3/b19-11+,20-12+,24-15+,25-14+,27-16+,33-22+,34-23+,35-21+,36-26+,37-29+,39-30-
    InChIKey
    UTAFUWBLXSBGIT-OSZCQGCRSA-N
    Canonical SMILES
    C/C(=C\C=C\C(=C\C=C\C(=C\CC=C(C)C)\C)\C)/C=C/C=C/C(=C/C=C/C(=C/C=C\1/C(=CCCC1(C)C)C)/C)/C
    XLogP
    15.065
    Hydrogen Bond donors
    (Lipinski's definition)
    0
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    0
    LipinskiFailures
    2
    Complexity of molecule
    0.064
    Number of heavy atoms
    40
    TPSA
    (Topological Polar Surface Area) 
    0.000 Å2
    Source organisms
    Filamentous bacterium  - Filamentous bacterium
    References

    CAS
    36210-84-1
    Links to other DB

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