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8-O-4-Diferulic acid
  Mrv2104 06072104242D

28 29  0  0  0  0            999 V2000
    6.6994   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5560   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5560   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2704   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9849   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9849   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2704   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8415   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8415   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1270   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4139   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1284   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8428   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1284    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1069   -3.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9635   -3.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9635   -2.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6779   -1.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3924   -2.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3924   -3.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6779   -3.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2490   -1.8268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2490   -3.4768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4655   -3.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8214   -3.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5359   -3.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2503   -3.0643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5359   -4.3018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  2  0  0  0  0
  3  2  1  0  0  0  0
  9  2  1  0  0  0  0
  4  3  2  0  0  0  0
  8  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
 10  9  1  0  0  0  0
  1 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 20 15  1  0  0  0  0
 21 16  2  0  0  0  0
 17 16  1  0  0  0  0
 23 16  1  0  0  0  0
 18 17  2  0  0  0  0
 22 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 24 23  1  0  0  0  0
 15 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 25  8  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 — 1 of approximately 1 results

PHUB000602 Score: 1.0		8-O-4'-Diferulic acid precursor	C₂₀H₁₈O₈ Mono mass: 386.10016754