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Entry
CA00186                                                            

Classification
Carotenoid Name
2-Keto-demethyl-spirilloxanthin
IUPAC name 1'-Hydroxy-1-methoxy-3,4,3',4'-tetradehydro-1,2,1',2'-tetradehydro-psi,psi-caroten-2-one
Formula
C41H56O3
Molecular Weight 
596.858 g/mol
Structure   
Mol file
Carotenoid DB Fingerprints 
Biological functions/Properties 
Number of
conjugated double bonds 
14 including one ketone (14 in total)
Number of
conjugated multiple bonds 
14 including one ketone (14 in total)
Isomers 
  • Constitutional isomer: CA00253, CA00505
  • InChI
    InChI=1S/C41H56O3/c1-33(21-14-23-35(3)25-16-27-37(5)29-18-32-40(7,8)43)19-12-13-20-34(2)22-15-24-36(4)26-17-28-38(6)30-31-39(42)41(9,10)44-11/h12-31,43H,32H2,1-11H3/b13-12+,21-14+,22-15+,25-16+,26-17+,29-18+,31-30+,33-19+,34-20+,35-23+,36-24+,37-27+,38-28+
    InChIKey
    KABOFVXQVZZUIS-AQKFKJKPSA-N
    Canonical SMILES
    COC(C(=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(/C=C/CC(O)(C)C)\C)\C)\C)/C)/C)/C)(C)C
    XLogP
    11.372
    Hydrogen Bond donors
    (Lipinski's definition)
    1
    Hydrogen Bond Acceptors
    (Lipinski's definition)
    3
    LipinskiFailures
    2
    Complexity of molecule
    0.000
    Number of heavy atoms
    44
    TPSA
    (Topological Polar Surface Area) 
    46.530 Å2
    Source organisms

    References

    CAS
    -
    Links to other DB

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