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Mrv2104 03152310242D

18 18  0  0  0  0            999 V2000
   -0.3573   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7864   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008   -1.8564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008   -0.6186    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152   -0.2060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5009   -1.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7864   -1.0311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 12  2  0  0  0  0
  1  8  1  0  0  0  0
  2  7  1  0  0  0  0
  7 15  1  0  0  0  0
 15 18  2  0  0  0  0
 15 16  2  0  0  0  0
 15 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 — 28 of approximately 28 results

PHUB002770 Score: 1.0	3-Hydroxyphenyllactic acid-4-sulfate metabolite	C₉H₁₀O₈S Mono mass: 278.009638456
PHUB002771 Score: 0.958	4-Hydroxyphenyllactic acid-3-sulfate metabolite	C₉H₁₀O₈S Mono mass: 278.009638456
PHUB002768 Score: 0.919	3-Methoxyphenyllactic acid-4-sulfate metabolite	C₁₀H₁₂O₈S Mono mass: 292.02528852
PHUB002769 Score: 0.898	4-Methoxyphenyllactic acid-3-sulfate metabolite	C₁₀H₁₂O₈S Mono mass: 292.02528852
PHUB001206 Score: 0.886	Dihydrocaffeic acid-4'-sulfate metabolite	C₉H₁₀O₇S Mono mass: 262.014723836
PHUB001588 Score: 0.849	Dihydrocaffeic acid-3-sulfate metabolite	C₉H₁₀O₇S Mono mass: 262.014723836
PHUB001753 Score: 0.849	3-(4'-Hydroxyphenyl)propionic acid-3'-sulfate metabolite	C₉H₁₀O₇S Mono mass: 262.014723836
PHUB001436 Score: 0.831	Dihydroferulic acid-4'-sulfate metabolite	C₁₀H₁₂O₇S Mono mass: 276.0303739
PHUB001592 Score: 0.811	Dihydroisoferulic acid-3'-O-sulfate metabolite	C₁₀H₁₂O₇S Mono mass: 276.0303739
PHUB002782 Score: 0.797	4-Hydroxy-5-(3'-hydroxyphenyl)valeric acid-4'-sulfate metabolite	C₁₁H₁₄O₈S Mono mass: 306.040938585
PHUB002799 Score: 0.787	3-(4’-methyl-phenyl)hydracrylic acid-3’- sulfate metabolite	C₁₀H₁₂O₈S Mono mass: 292.02528852
PHUB001989 Score: 0.767	4-hydroxy-5-(4'-hydroxyphenyl)valeric acid-3'-sulfate metabolite	C₁₁H₁₄O₈S Mono mass: 306.040938585
PHUB002286 Score: 0.765	3-(phenyl)propionic acid-3′-sulfate metabolite	C₉H₁₀O₆S Mono mass: 246.019809216
PHUB002804 Score: 0.765	3-(phenyl)-propionic acid-3’-sulfate metabolite	C₉H₁₀O₆S Mono mass: 246.019809216
PHUB002785 Score: 0.764	5-(3'-Hydroxyphenyl)valeric acid-4'-sulfate metabolite	C₁₁H₁₄O₇S Mono mass: 290.046023965
PHUB002227 Score: 0.754	3-(Phenyl)propionic acid-4′-sulfate metabolite	C₉H₁₀O₆S Mono mass: 246.019809216
PHUB002803 Score: 0.754	3-(Phenyl)propionic acid-4’-sulfate metabolite	C₉H₁₀O₆S Mono mass: 246.019809216
PHUB001988 Score: 0.754	4-hydroxy-5-(3'-methoxyphenyl)valeric acid-4'-sulfate metabolite	C₁₂H₁₆O₈S Mono mass: 320.056588649
PHUB001921 Score: 0.75	3-Hydroxybenzoic acid-4-sulfate metabolite	C₈H₈O₇S Mono mass: 247.999073772
PHUB002784 Score: 0.75	4-Hydroxy-5-(Phenyl)valeric acid-3',4'-disulfate metabolite	C₁₁H₁₄O₁₁S₂ Mono mass: 385.997753619
PHUB002849 Score: 0.75	Phenylacetic acid-4’-sulfate metabolite	C₈H₈O₇S Mono mass: 247.999073772
PHUB002801 Score: 0.748	3-(phenyl)hydracrylic acid-3′-sulfate metabolite	C₉H₁₀O₇S Mono mass: 262.014723836
PHUB002775 Score: 0.738	4-Hydroxy-5-(4'-methoxyphenyl)valeric acid-3'-sulfate metabolite	C₁₂H₁₆O₈S Mono mass: 320.056588649
PHUB002388 Score: 0.737	Hydroxytyrosol 4'-sulfate 425408-51-1 metabolite	C₈H₁₀O₆S Mono mass: 234.019809216
PHUB001383 Score: 0.736	3,5-Dihydroxyphenylpropanoic acid sulfate metabolite	C₉H₁₀O₇S Mono mass: 262.014723836
PHUB002263 Score: 0.734	5-(4′-Hydroxyphenyl)-valeric acid-3′-sulfate metabolite	C₁₁H₁₄O₇S Mono mass: 290.046023965
PHUB002786 Score: 0.734	5-(4'-Hydroxyphenyl)valeric acid-3'-sulfate metabolite	C₁₁H₁₄O₇S Mono mass: 290.046023965
PHUB002796 Score: 0.727	hexahydrocurcumin sulfate metabolite	C₂₁H₂₆O₉S Mono mass: 454.129753591
PHUB002808 Score: 0.72	4’-hydroxyphenylacetic acid-3’-sulfate metabolite	C₈H₈O₇S Mono mass: 247.999073772
PHUB001982 Score: 0.711	2-hydroxy-3-(3',4'-dihydroxyphenyl)propanoic acid 23028-17-3 metabolite	C₉H₁₀O₅ Mono mass: 198.052823422
PHUB002763 Score: 0.711	3,4-dihydroxyphenyllactic acid metabolite	C₉H₁₀O₅ Mono mass: 198.052823422
PHUB001375 Score: 0.708	Homovanillic acid sulfate metabolite	C₉H₁₀O₇S Mono mass: 262.014723836
PHUB002228 Score: 0.708	3′-Methoxyphenylacetic acid-4′-sulfate metabolite	C₉H₁₀O₇S Mono mass: 262.014723836
PHUB002807 Score: 0.708	3’-methoxyphenyl acetic acid -4’-sulfate metabolite	C₉H₁₀O₇S Mono mass: 262.014723836
PHUB002387 Score: 0.706	Hydroxytyrosol 3'-sulfate metabolite	C₈H₁₀O₆S Mono mass: 234.019809216
PHUB002842 Score: 0.703	Phenylacetic acid-3’,4’-di-sulfate metabolite	C₈H₈O₁₀S₂ Mono mass: 327.955888806