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Mrv2104 06072104342D

17 16  0  0  1  0            999 V2000
    4.5084    0.2557    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9374   -2.2193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2228    1.4933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5084   -2.2193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5084    2.7308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3649    0.6683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0794    1.9058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2228   -0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7940    1.4933    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5084   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7940    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9374   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2228   -1.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5084    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3649    1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6504    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0794    2.4173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 13  2  0  0  0  0
  5 14  2  0  0  0  0
  6 15  2  0  0  0  0
  9  7  1  6  0  0  0
  7 15  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
 15 16  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

PHUB001854 Score: 1.0		N-Acetyl-S-(2-carboxypropyl) cysteine 73614-35-4 precursor metabolite	C₉H₁₅NO₅S Mono mass: 249.067093761