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Mrv2104 03222311032D

28 29  0  0  0  0            999 V2000
    2.1433   -1.9717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -1.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.9717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.7344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0734   -2.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146    0.5030    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6616   -2.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7047   -1.2925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3535   -2.5656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577   -0.7341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7148    1.3280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.3219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577    0.0908    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5722   -0.3217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867    0.0908    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2866    0.9158    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5722    1.3283    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8577    0.9158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0012   -0.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0011    1.3283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    2.1533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1432    1.3283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.1466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157    0.0909    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
 10 11  2  0  0  0  0
  7 10  1  0  0  0  0
 10 12  1  0  0  0  0
  2 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 16  2  0  0  0  0
  9 15  2  0  0  0  0
  9 14  1  0  0  0  0
 17 13  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 17 18  1  0  0  0  0
 19 23  1  1  0  0  0
 21 25  1  1  0  0  0
 23 28  2  0  0  0  0
 23 27  1  0  0  0  0
 20 24  1  6  0  0  0
 22 26  1  6  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 — 30 of approximately 68 results

PHUB002847 Score: 1.0	Phenylacetic acid-3’-sulfate-4’-glucuronide metabolite	C₁₄H₁₆O₁₃S Mono mass: 424.031161749
PHUB002845 Score: 0.975	Phenylacetic acid-3’-glucuronide-4’-sulfate metabolite	C₁₄H₁₆O₁₃S Mono mass: 424.031161749
PHUB002819 Score: 0.876	Benzoic acid-4-glucuronide-3-sulfate metabolite	C₁₃H₁₄O₁₃S Mono mass: 410.015511685
PHUB002818 Score: 0.858	Benzoic acid-3-glucuronide-4-sulfate metabolite	C₁₃H₁₄O₁₃S Mono mass: 410.015511685
PHUB002852 Score: 0.846	3’-hydroxyphenyl-acetic acid- 4’-glucuronide metabolite	C₁₄H₁₆O₁₀ Mono mass: 344.074346715
PHUB001333 Score: 0.843	3'-Hydroxyphenylacetic acid-4-glucuronide metabolite	C₁₄H₁₆O₁₀ Mono mass: 344.074346715
PHUB001337 Score: 0.843	4'-Hydroxyphenylacetic acid-3'- glucuronide metabolite	C₁₄H₁₆O₁₀ Mono mass: 344.074346715
PHUB002814 Score: 0.839	4’-methoxy-acetic acid-3’-glucuronide metabolite	C₁₅H₁₈O₁₀ Mono mass: 358.08999678
PHUB002843 Score: 0.839	Phenylacetic acid-3’,4’-di-glucuronide metabolite	C₂₀H₂₄O₁₆ Mono mass: 520.106434693
PHUB001340 Score: 0.834	Homovanillic acid glucuronide metabolite	C₁₅H₁₈O₁₀ Mono mass: 358.08999678
PHUB002806 Score: 0.834	3’-methoxy-phenylacetic acid-4’-glucuronide metabolite	C₁₅H₁₈O₁₀ Mono mass: 358.08999678
PHUB002390 Score: 0.821	Hydroxytyrosol 4'-glucuronide metabolite	C₁₄H₁₈O₉ Mono mass: 330.09508216
PHUB002602 Score: 0.821	Hydroxytyrosol 4′-glucuronide metabolite	C₁₄H₁₈O₉ Mono mass: 330.09508216
PHUB002391 Score: 0.817	Hydroxytyrosol 3'-glucuronide metabolite	C₁₄H₁₈O₉ Mono mass: 330.09508216
PHUB002672 Score: 0.809	Homovanillyl alcohol-4′-O-β-glucuronide metabolite	C₁₅H₂₀O₉ Mono mass: 344.110732224
PHUB001745 Score: 0.788	5-(3'-hydroxyphenyl)-gamma-hydroxyvaleric acid -4'-O-glucuronide metabolite	C₁₇H₂₂O₁₁ Mono mass: 402.116211528
PHUB002223 Score: 0.786	5-(3'-Hydroxyphenyl)valeric acid-4'-glucuronide metabolite	C₁₇H₂₂O₁₀ Mono mass: 386.121296908
PHUB002238 Score: 0.785	4-Hydroxy-5-(4'-hydroxyphenyl)valeric acid-3'-glucuronide metabolite	C₁₇H₂₂O₁₁ Mono mass: 402.116211528
PHUB002222 Score: 0.783	5-(4'-Hydroxyphenyl)valeric acid-3'-glucuronide metabolite	C₁₇H₂₂O₁₀ Mono mass: 386.121296908
PHUB001205 Score: 0.782	Dihydrocaffeic acid-4'-O-glucuronide metabolite	C₁₅H₁₈O₁₀ Mono mass: 358.08999678
PHUB001204 Score: 0.779	Dihydrocaffeic acid-3'-O-glucuronide 1187945-71-6 metabolite	C₁₅H₁₈O₁₀ Mono mass: 358.08999678
PHUB002766 Score: 0.779	4-Methoxyphenyllactic acid-3-glucuronide metabolite	C₁₆H₂₀O₁₁ Mono mass: 388.100561464
PHUB001748 Score: 0.778	4-hydroxy-5-(3'-methoxyphenyl)valeric acid-4'-glucuronide metabolite	C₁₈H₂₄O₁₁ Mono mass: 416.131861593
PHUB001434 Score: 0.777	Dihydroisoferulic acid-3'-glucuronide 1187945-72-7 metabolite	C₁₆H₂₀O₁₀ Mono mass: 372.105646844
PHUB002844 Score: 0.777	Phenylacetic acid-3’-glucuronide metabolite	C₁₄H₁₆O₉ Mono mass: 328.079432095
PHUB002767 Score: 0.774	3-Methoxyphenyllactic acid-4-glucuronide metabolite	C₁₆H₂₀O₁₁ Mono mass: 388.100561464
PHUB001435 Score: 0.772	Dihydroferulic acid-4'-O-glucuronide 86321-28-0 metabolite	C₁₆H₂₀O₁₀ Mono mass: 372.105646844
PHUB002848 Score: 0.764	Phenylacetic acid-4’-glucuronide metabolite	C₁₄H₁₆O₉ Mono mass: 328.079432095
PHUB002669 Score: 0.76	Vanillin-4-glucuronide metabolite	C₁₄H₁₆O₉ Mono mass: 328.079432095
PHUB001953 Score: 0.757	Methoxyeugenol glucuronide metabolite	C₁₇H₂₂O₉ Mono mass: 370.126382288
PHUB002798 Score: 0.756	3-(4’-methoxyphenyl)hydracrylic acid-3’- glucuronide metabolite	C₁₆H₂₀O₁₁ Mono mass: 388.100561464
PHUB001754 Score: 0.755	5-(3'-hydroxyphenyl)-gamma-valerolactone-4'-O-beta-D-glucuronide metabolite	C₁₇H₂₀O₁₀ Mono mass: 384.105646844