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Entry
CA00161                                                            

Classification
Carotenoid Name
1-Methoxy-3,4-didehydrolycopen-20-al;
Anhydrorhodovibrinal
IUPAC name 1-Methoxy-3,4-didehydro-1,2-dihydro-psi,psi-caroten-20-al
Formula
C41H56O2
Molecular Weight 
580.858 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
12 including one aldehyde (12 in total)
Number of
conjugated multiple bonds 
12 including one aldehyde (12 in total)
Isomers 
  • Constitutional isomer: CA00246
  • InChI
    InChI=1S/C41H56O2/c1-34(2)19-13-21-36(4)23-15-25-37(5)24-14-22-35(3)20-11-12-30-40(33-42)31-17-28-38(6)26-16-27-39(7)29-18-32-41(8,9)43-10/h11-12,14-20,22-31,33H,13,21,32H2,1-10H3/b12-11+,22-14+,25-15+,26-16+,29-18+,31-17+,35-20+,36-23+,37-24+,38-28+,39-27+,40-30-
    InChIKey
    MBLLNIOSKJLQAZ-LGSWQRKSSA-N
    Canonical SMILES
    O=C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C=C(\CCC=C(C)C)/C)/C)/C)/C=C/C=C(/C=C/C=C(/C=C/CC(OC)(C)C)\C)\C
    XLogP
    12.472
    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
    43
    TPSA
    (Topological Polar Surface Area) 
    26.300 Å2
    Source organisms
    Rhodopseudomonas acidophila  - Alphaproteobacteria: phototrophic purple non-sulfur bacteria
    References

    CAS
    86996-63-6
    Links to other DB

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