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Mrv2104 03222313122D

30 30  0  0  0  0            999 V2000
    2.7333   -1.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9083   -1.2487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4958   -0.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6707   -0.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2582    0.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4104    0.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6707    0.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4958    0.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9083    1.6092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7333    1.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9083    0.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7333    0.1802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5181   -0.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0869   -1.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7414   -0.8499    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5036   -1.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3216   -1.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7117   -0.2319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0635    0.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2385    0.4154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4760    1.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0635    1.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4760    2.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0635    3.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3010    2.5588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4760    3.9878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2667    3.4869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8078   -1.7245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6281   -1.6367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7001   -2.5424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  2  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 17 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  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 — 2 of approximately 2 results

PHUB002851 Score: 1.0		N-L-Glutamyl-S-sinapyl-L-cysteine precursor	C₁₉H₂₆N₂O₈S Mono mass: 442.140986979
PHUB002850 Score: 0.901		S-Sinapylglutathione precursor	C₂₁H₂₉N₃O₉S Mono mass: 499.1624507