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Entry
CA00200                                                            

Classification
Carotenoid Name
1'-Methoxy-3',4'-dehydro-γ-carotene;
1'-Methoxy-3',4'-dehydro-gamma-carotene
IUPAC name 1'-Methoxy-3',4'-didehydro-beta,psi-carotene
Formula
C41H58O
Molecular Weight 
566.874 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: CA00124
  • InChI
    InChI=1S/C41H58O/c1-33(21-14-23-35(3)24-15-25-36(4)27-17-32-41(9,10)42-11)19-12-13-20-34(2)22-16-26-37(5)29-30-39-38(6)28-18-31-40(39,7)8/h12-17,19-27,29-30H,18,28,31-32H2,1-11H3/b13-12+,21-14+,22-16+,24-15+,27-17+,30-29+,33-19+,34-20+,35-23+,36-25+,37-26+
    InChIKey
    ZFYHXIKAAWDVBG-UDAUEHHFSA-N
    Canonical SMILES
    COC(C/C=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)(C)C
    XLogP
    13.957
    Hydrogen Bond donors
    (Lipinski's definition)
    0
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    1
    LipinskiFailures
    2
    Complexity of molecule
    0.060
    Number of heavy atoms
    42
    TPSA
    (Topological Polar Surface Area) 
    9.230 Å2
    Source organisms

    References

    CAS
    38649-24-0
    Links to other DB
    KNApSAcK: C00022846
    LipidBank: VCA1190

       Search other references with Google Scholar