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Mrv2104 03172313562D

16 16  0  0  0  0            999 V2000
   -1.4182   -0.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7038   -0.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1327   -0.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7038    0.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1327    0.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4182    2.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1327    2.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4182    1.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1327    3.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8472    3.6603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4182    3.6603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0051   -0.5646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0791   -1.3852    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8320   -1.7225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5893   -1.8686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1634   -2.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  6  1  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
 13 15  2  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 — 21 of approximately 21 results

PHUB002286 Score: 1.0	3-(phenyl)propionic acid-3′-sulfate metabolite	C₉H₁₀O₆S Mono mass: 246.019809216
PHUB002804 Score: 1.0	3-(phenyl)-propionic acid-3’-sulfate metabolite	C₉H₁₀O₆S Mono mass: 246.019809216
PHUB001383 Score: 0.932	3,5-Dihydroxyphenylpropanoic acid sulfate metabolite	C₉H₁₀O₇S Mono mass: 262.014723836
PHUB001588 Score: 0.906	Dihydrocaffeic acid-3-sulfate 1187945-70-5 metabolite	C₉H₁₀O₇S Mono mass: 262.014723836
PHUB001753 Score: 0.906	3-(4'-Hydroxyphenyl)propionic acid-3'-sulfate metabolite	C₉H₁₀O₇S Mono mass: 262.014723836
PHUB002801 Score: 0.889	3-(phenyl)hydracrylic acid-3′-sulfate metabolite	C₉H₁₀O₇S Mono mass: 262.014723836
PHUB001206 Score: 0.858	Dihydrocaffeic acid-4'-sulfate metabolite	C₉H₁₀O₇S Mono mass: 262.014723836
PHUB002227 Score: 0.857	3-(Phenyl)propionic acid-4′-sulfate metabolite	C₉H₁₀O₆S Mono mass: 246.019809216
PHUB002803 Score: 0.857	3-(Phenyl)propionic acid-4’-sulfate metabolite	C₉H₁₀O₆S Mono mass: 246.019809216
PHUB002264 Score: 0.84	5-(Phenyl)valeric acid-3′-sulfate metabolite	C₁₁H₁₄O₆S Mono mass: 274.051109345
PHUB002789 Score: 0.84	5-(Phenyl)valeric acid 3'-sulfate metabolite	C₁₁H₁₄O₆S Mono mass: 274.051109345
PHUB001592 Score: 0.828	Dihydroisoferulic acid-3'-O-sulfate 1258842-21-5 metabolite	C₁₀H₁₂O₇S Mono mass: 276.0303739
PHUB002771 Score: 0.807	4-Hydroxyphenyllactic acid-3-sulfate metabolite	C₉H₁₀O₈S Mono mass: 278.009638456
PHUB002910 Score: 0.788	5-(3,5-dihydroxyphenyl)pentanoic sulfate metabolite	C₁₁H₁₄O₇S Mono mass: 290.046023965
PHUB002263 Score: 0.774	5-(4′-Hydroxyphenyl)-valeric acid-3′-sulfate metabolite	C₁₁H₁₄O₇S Mono mass: 290.046023965
PHUB002786 Score: 0.774	5-(4'-Hydroxyphenyl)valeric acid-3'-sulfate metabolite	C₁₁H₁₄O₇S Mono mass: 290.046023965
PHUB001436 Score: 0.771	Dihydroferulic acid-4'-sulfate 86321-33-7 metabolite	C₁₀H₁₂O₇S Mono mass: 276.0303739
PHUB002770 Score: 0.765	3-Hydroxyphenyllactic acid-4-sulfate metabolite	C₉H₁₀O₈S Mono mass: 278.009638456
PHUB002846 Score: 0.764	Phenylacetic acid-3’-sulfate metabolite	C₈H₈O₆S Mono mass: 232.004159152
PHUB002769 Score: 0.756	4-Methoxyphenyllactic acid-3-sulfate metabolite	C₁₀H₁₂O₈S Mono mass: 292.02528852
PHUB001750 Score: 0.748	5-(Phenyl)-gamma-hydroxyvaleric acid-3'-sulfate metabolite	C₁₁H₁₄O₇S Mono mass: 290.046023965
PHUB002220 Score: 0.748	4-Hydroxy-5-(phenyl)valeric acid-3'-sulfate metabolite	C₁₁H₁₄O₇S Mono mass: 290.046023965
PHUB002799 Score: 0.744	3-(4’-methyl-phenyl)hydracrylic acid-3’- sulfate metabolite	C₁₀H₁₂O₈S Mono mass: 292.02528852
PHUB001414 Score: 0.741	Dihydro-resveratrol-3-O-sulfate metabolite	C₁₄H₁₄O₆S Mono mass: 310.051109345
PHUB001495 Score: 0.741	Dihydro-resveratrol-disulfate metabolite	C₁₄H₁₄O₉S₂ Mono mass: 390.007924379
PHUB002785 Score: 0.73	5-(3'-Hydroxyphenyl)valeric acid-4'-sulfate metabolite	C₁₁H₁₄O₇S Mono mass: 290.046023965
PHUB002768 Score: 0.705	3-Methoxyphenyllactic acid-4-sulfate metabolite	C₁₀H₁₂O₈S Mono mass: 292.02528852