Chemical Structure Search

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Mrv2104 06072104342D

25 27  0  0  0  0            999 V2000
    1.1706   -0.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3471   -0.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0653   -0.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8737   -0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9534   -1.1721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1972   -1.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0200   -2.3075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0373    2.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8600    1.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0571    1.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2947    0.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1197    0.5644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5307    1.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1225    1.9844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6054    0.5933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7805    0.5933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2912    1.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5116    0.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5116    0.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3008   -0.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5620   -0.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7792    0.5547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3625    1.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7709    1.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6054    1.9830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 23  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END

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(+)-Catechin
  Mrv1572001071604202D

21 23  0  0  1  0            999 V2000
    2.0414   -2.6714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269   -2.2589    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6125   -2.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1020   -2.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8165   -2.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8165   -3.4964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5310   -2.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5310   -1.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2454   -1.0214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8165   -1.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1020   -1.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6125   -1.0214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269   -1.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0414   -1.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0414   -0.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7559    0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4703   -0.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1848    0.2161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4703   -1.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7559   -1.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1848   -1.4339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  4 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  2 13  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 14 20  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 10 11  1  0  0  0  0
  8  7  1  0  0  0  0
  4  5  1  0  0  0  0
M  END

Results 1 — 4 of approximately 4 results

PHUB001925 Score: 1.0	Dehydrocyanaropicrin precursor	C₁₉H₂₀O₆ Mono mass: 344.125988364
PHUB001924 Score: 0.904	Cynaropicrin 35730-78-0 precursor	C₁₉H₂₂O₆ Mono mass: 346.141638428
PHUB000133 Score: 0.712	Lactucin precursor	C₁₅H₁₆O₅ Mono mass: 276.099773615
PHUB000140 Score: 0.706	Nobilin precursor	C₂₀H₂₆O₅ Mono mass: 346.178023937