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66551435
  Mrv2104 04132315573D

42 41  0  0  1  0            999 V2000
   -1.7880    1.3647    0.0771 S   0  0  1  0  0  0  0  0  0  0  0  0
    0.7594   -1.3518    0.1534 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5125   -2.3316    0.2418 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1323    1.3952    0.5380 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8658    0.9330    0.7257 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8720    0.2698   -1.0668 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4183    1.2162   -1.5989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3781   -1.1547   -0.6220 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0065    0.0074    1.8268 N   0  0  2  0  0  0  0  0  0  0  0  0
    1.6888    0.2726    0.0692 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6472   -0.7876   -0.5247 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4650    0.0102   -0.4472 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0812   -1.1973   -0.9488 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0259    0.4250   -0.0221 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1374   -0.2780    1.1076 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5151   -0.7686    0.8967 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1044   -1.6174   -0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2022    0.3763    0.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5484    1.5940    0.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    0.8239   -0.4488 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3674    0.7984   -1.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1655   -0.8433   -0.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7065   -1.0232    0.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9438    0.0692   -0.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4074    0.2487   -0.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2413   -1.7577   -1.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0308   -0.9693   -1.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5453    0.3990   -0.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0839    0.1934    0.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6457   -0.5720    1.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0588   -0.7420   -0.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0448   -0.4499    0.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3627   -1.1169    1.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5078    2.1590    0.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5487    1.2671    1.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0431    1.5079    0.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4385    0.2996    1.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9609   -0.4045    2.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.2100    0.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4024    0.7396   -0.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7964    1.3501   -0.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5640    0.2648   -1.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1 14  1  0  0  0  0
  1 19  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 17  2  0  0  0  0
  5 18  2  0  0  0  0
  6 21  1  0  0  0  0
  6 42  1  0  0  0  0
  7 21  2  0  0  0  0
  8 13  1  0  0  0  0
  8 17  1  0  0  0  0
  8 31  1  0  0  0  0
  9 15  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 18  1  0  0  0  0
 10 20  1  0  0  0  0
 10 39  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 30  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 21  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  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 — 4 of approximately 4 results

PHUB002865 Score: 1.0	Sulforaphane-cysteine-glycine metabolite	C₁₁H₂₁N₃O₄S₃ Mono mass: 355.06941969
PHUB001901 Score: 0.779	Sulforaphane-N-acetyl-L-cysteine metabolite	C₁₁H₂₀N₂O₄S₃ Mono mass: 340.058520654
PHUB002344 Score: 0.733	S-(Benzylcarbamothioyl)-L-cysteinylglycine 62959-31-3 metabolite	C₁₃H₁₇N₃O₃S₂ Mono mass: 327.071133767
PHUB002866 Score: 0.732	Sulforaphane-glutathione 289711-21-3 metabolite	C₁₆H₂₈N₄O₇S₃ Mono mass: 484.11201278