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Mrv2104 06072104292D

42 48  0  0  0  0            999 V2000
   -0.6112    0.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3255    0.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7545   -0.3436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1032   -0.3436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8878    0.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3729    1.4037    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3729    2.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0400   -0.7562    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0400    0.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8719    0.7361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5863    1.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5863    1.9736    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8718    2.3861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1575    1.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1575    1.1486    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3008    2.3861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1575    0.3236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1032    0.4813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1032    1.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4690   -1.5812    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1835   -1.9936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0400   -1.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6125   -1.9936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3269   -2.4062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3269   -3.2312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6125   -3.6437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8980   -3.2312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8980   -2.4062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6125   -4.4687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0414   -1.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0414   -3.6437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1835   -3.6437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7559   -2.4062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0414   -1.1686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 30  8  1  0  0  0  0
  1  2  1  0  0  0  0
  9 10  1  0  0  0  0
  9  3  1  0  0  0  0
 10 15  1  0  0  0  0
  3  4  1  0  0  0  0
 15 29  1  0  0  0  0
 15  7  1  0  0  0  0
 29  5  1  0  0  0  0
  7  6  1  0  0  0  0
  5 27  1  0  0  0  0
 10  2  1  0  0  0  0
  4 29  1  0  0  0  0
  6 27  1  0  0  0  0
 25  1  1  0  0  0  0
 11  9  1  0  0  0  0
 25 11  1  0  0  0  0
 12 25  1  0  0  0  0
 11  8  1  0  0  0  0
 30 24  1  0  0  0  0
 12 30  1  0  0  0  0
 13 12  1  0  0  0  0
 22 13  1  0  0  0  0
 22 24  1  0  0  0  0
 13 14  1  6  0  0  0
 15 16  1  1  0  0  0
 17 18  1  0  0  0  0
 22 17  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  6  0  0  0
 20 21  1  0  0  0  0
 22 21  1  6  0  0  0
 25 26  1  1  0  0  0
 27 28  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 31 36  1  0  0  0  0
 34 37  1  1  0  0  0
 32 38  1  1  0  0  0
 33 39  1  6  0  0  0
 35 40  1  6  0  0  0
 38 41  1  0  0  0  0
 38 42  2  0  0  0  0
 36 28  1  1  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 — 5 of approximately 5 results

PHUB001347 Score: 1.0	Tomatidine O-glucuronide metabolite	C₃₃H₅₃NO₈ Mono mass: 591.377117671
PHUB000856 Score: 0.827	Tomatine 17406-45-0 precursor	C₅₀H₈₃NO₂₁ Mono mass: 1033.545758697
PHUB000847 Score: 0.718	Dehydrotomatine precursor	C₅₀H₈₁NO₂₁ Mono mass: 1031.530108632
PHUB000850 Score: 0.718	Solamargine precursor	C₄₅H₇₃NO₁₅ Mono mass: 867.498020655
PHUB000854 Score: 0.718	Solasonine precursor	C₄₅H₇₃NO₁₆ Mono mass: 883.492935275