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Mrv2104 06072104352D

17 18  0  0  1  0            999 V2000
    0.2721   -0.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2756    0.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9864   -0.7005    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4352   -0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4352    0.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9933    0.9511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7040   -0.2920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9762   -1.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1529   -0.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1529    0.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7075    0.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8638   -0.6971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8638    0.9544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6888    0.9544    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6888    1.7794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6888    0.1295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5138    0.9544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
  7 11  1  0  0  0  0
  9 10  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  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

PHUB001950 Score: 1.0		Salsolinol-sulfate metabolite	C₁₀H₁₃NO₅S Mono mass: 259.051443697
PHUB000834 Score: 0.734		(-)-Salsolinol precursor	C₁₀H₁₃NO₂ Mono mass: 179.094628663