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Mrv2104 03222311072D

16 16  0  0  0  0            999 V2000
    2.1434   -1.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -2.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.7344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0734   -2.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.0904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6616   -2.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7047   -1.2926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3536   -2.5658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.7341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0908    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    0.5032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    0.5033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.3216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  2  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  9 10  2  0  0  0  0
  7  9  1  0  0  0  0
  9 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 16  2  0  0  0  0
 13 15  1  0  0  0  0
 13 14  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 — 22 of approximately 22 results

PHUB001921 Score: 1.0	3-Hydroxybenzoic acid-4-sulfate metabolite	C₈H₈O₇S Mono mass: 247.999073772
PHUB002849 Score: 1.0	Phenylacetic acid-4’-sulfate metabolite	C₈H₈O₇S Mono mass: 247.999073772
PHUB002808 Score: 0.95	4’-hydroxyphenylacetic acid-3’-sulfate metabolite	C₈H₈O₇S Mono mass: 247.999073772
PHUB002842 Score: 0.923	Phenylacetic acid-3’,4’-di-sulfate metabolite	C₈H₈O₁₀S₂ Mono mass: 327.955888806
PHUB001375 Score: 0.889	Homovanillic acid sulfate metabolite	C₉H₁₀O₇S Mono mass: 262.014723836
PHUB002228 Score: 0.889	3′-Methoxyphenylacetic acid-4′-sulfate metabolite	C₉H₁₀O₇S Mono mass: 262.014723836
PHUB002807 Score: 0.889	3’-methoxyphenyl acetic acid -4’-sulfate metabolite	C₉H₁₀O₇S Mono mass: 262.014723836
PHUB002388 Score: 0.875	Hydroxytyrosol 4'-sulfate 425408-51-1 metabolite	C₈H₁₀O₆S Mono mass: 234.019809216
PHUB002229 Score: 0.865	4′-Methoxyphenylacetic acid-3′-sulfate metabolite	C₉H₁₀O₇S Mono mass: 262.014723836
PHUB002815 Score: 0.865	4’-hydroxyphenyl-acetic acid-3’-sulfate metabolite	C₉H₁₀O₇S Mono mass: 262.014723836
PHUB002846 Score: 0.851	Phenylacetic acid-3’-sulfate metabolite	C₈H₈O₆S Mono mass: 232.004159152
PHUB002288 Score: 0.833	hydroxyphenylacetic acid-3′-sulfate metabolite	C₈H₈O₆S Mono mass: 232.004159152
PHUB002387 Score: 0.832	Hydroxytyrosol 3'-sulfate metabolite	C₈H₁₀O₆S Mono mass: 234.019809216
PHUB001952 Score: 0.777	Dopamine 4-O-sulfate 38339-02-5 metabolite	C₈H₁₁NO₅S Mono mass: 233.035793632
PHUB001206 Score: 0.775	Dihydrocaffeic acid-4'-sulfate metabolite	C₉H₁₀O₇S Mono mass: 262.014723836
PHUB002785 Score: 0.761	5-(3'-Hydroxyphenyl)valeric acid-4'-sulfate metabolite	C₁₁H₁₄O₇S Mono mass: 290.046023965
PHUB002770 Score: 0.75	3-Hydroxyphenyllactic acid-4-sulfate metabolite	C₉H₁₀O₈S Mono mass: 278.009638456
PHUB001588 Score: 0.741	Dihydrocaffeic acid-3-sulfate metabolite	C₉H₁₀O₇S Mono mass: 262.014723836
PHUB001753 Score: 0.741	3-(4'-Hydroxyphenyl)propionic acid-3'-sulfate metabolite	C₉H₁₀O₇S Mono mass: 262.014723836
PHUB001951 Score: 0.741	Dopamine 3-O-sulfate 51317-41-0 metabolite biomarker	C₈H₁₁NO₅S Mono mass: 233.035793632
PHUB002782 Score: 0.738	4-Hydroxy-5-(3'-hydroxyphenyl)valeric acid-4'-sulfate metabolite	C₁₁H₁₄O₈S Mono mass: 306.040938585
PHUB002263 Score: 0.729	5-(4′-Hydroxyphenyl)-valeric acid-3′-sulfate metabolite	C₁₁H₁₄O₇S Mono mass: 290.046023965
PHUB002786 Score: 0.729	5-(4'-Hydroxyphenyl)valeric acid-3'-sulfate metabolite	C₁₁H₁₄O₇S Mono mass: 290.046023965
PHUB002771 Score: 0.72	4-Hydroxyphenyllactic acid-3-sulfate metabolite	C₉H₁₀O₈S Mono mass: 278.009638456
PHUB001373 Score: 0.719	Tyrosol 4-sulfate metabolite	C₈H₁₀O₅S Mono mass: 218.024894596
PHUB001436 Score: 0.713	Dihydroferulic acid-4'-sulfate metabolite	C₁₀H₁₂O₇S Mono mass: 276.0303739
PHUB001989 Score: 0.709	4-hydroxy-5-(4'-hydroxyphenyl)valeric acid-3'-sulfate metabolite	C₁₁H₁₄O₈S Mono mass: 306.040938585
PHUB001958 Score: 0.704	3-Methoxytyramine sulfate metabolite	C₉H₁₃NO₅S Mono mass: 247.051443697