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Mrv2104 03222309182D

27 28  0  0  0  0            999 V2000
    3.1027   -0.8762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3883   -0.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3883    0.3610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6737   -0.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9593   -0.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2448   -0.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2448   -1.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9592   -2.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6737   -1.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4694   -0.4637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4694   -2.1138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4694   -2.9388    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1840   -3.3513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1840   -4.1764    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4694   -4.5888    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2449   -4.1764    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2449   -3.3513    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8984   -4.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4694   -5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9594   -2.9387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1839   -0.8762    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8983   -0.4636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1840   -1.7012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4694   -1.2888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6128   -4.1764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8983   -5.4139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9593   -4.5889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
 12 11  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 12 13  1  0  0  0  0
 15 19  1  6  0  0  0
 17 20  1  6  0  0  0
 10 21  1  0  0  0  0
 21 24  2  0  0  0  0
 21 23  1  0  0  0  0
 21 22  2  0  0  0  0
 14 18  1  1  0  0  0
 18 25  1  0  0  0  0
 18 26  2  0  0  0  0
 16 27  1  1  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 61 results

PHUB002819 Score: 1.0	Benzoic acid-4-glucuronide-3-sulfate metabolite	C₁₃H₁₄O₁₃S Mono mass: 410.015511685
PHUB002818 Score: 0.961	Benzoic acid-3-glucuronide-4-sulfate metabolite	C₁₃H₁₄O₁₃S Mono mass: 410.015511685
PHUB002847 Score: 0.876	Phenylacetic acid-3’-sulfate-4’-glucuronide metabolite	C₁₄H₁₆O₁₃S Mono mass: 424.031161749
PHUB002845 Score: 0.854	Phenylacetic acid-3’-glucuronide-4’-sulfate metabolite	C₁₄H₁₆O₁₃S Mono mass: 424.031161749
PHUB001255 Score: 0.844	4-(1-Carboxy-3-hydroxyphenyl)beta-D-glucuronic acid metabolite	C₁₃H₁₄O₁₀ Mono mass: 330.058696651
PHUB001290 Score: 0.844	Protocatechuic acid-4-O-glucuronide metabolite	C₁₃H₁₄O₁₀ Mono mass: 330.058696651
PHUB001254 Score: 0.833	3-(1-Carboxy-4-hydroxyphenyl)beta-D-glucuronic acid metabolite	C₁₃H₁₄O₁₀ Mono mass: 330.058696651
PHUB001288 Score: 0.833	Protocatechuic acid-3-O-glucuronide 953037-17-7 metabolite	C₁₃H₁₄O₁₀ Mono mass: 330.058696651
PHUB001277 Score: 0.829	Isovanillic acid-3-O-glucuronide metabolite	C₁₄H₁₆O₁₀ Mono mass: 344.074346715
PHUB001293 Score: 0.829	Vanillic acid 4-O-glucuronide metabolite	C₁₄H₁₆O₁₀ Mono mass: 344.074346715
PHUB001443 Score: 0.816	Syringic acid-4-O-glucuronide metabolite	C₁₅H₁₈O₁₁ Mono mass: 374.0849114
PHUB002810 Score: 0.801	Benzoic acid-3,4 di-glucuronide metabolite	C₁₉H₂₂O₁₆ Mono mass: 506.090784628
PHUB002669 Score: 0.788	Vanillin-4-glucuronide metabolite	C₁₄H₁₆O₉ Mono mass: 328.079432095
PHUB002817 Score: 0.768	Benzoic acid-3-glucuronide metabolite	C₁₃H₁₄O₉ Mono mass: 314.063782031
PHUB002903 Score: 0.766	5-Carboxyresorcinol 3-O-beta-D-Glucuronide metabolite	C₁₃H₁₄O₁₀ Mono mass: 330.05869664
PHUB001256 Score: 0.759	4-(1-Carboxyphenyl)beta-D-glucuronic acid metabolite	C₁₃H₁₄O₉ Mono mass: 314.063782031
PHUB001582 Score: 0.759	Benzoic acid-4-O-glucuronide metabolite	C₁₃H₁₄O₉ Mono mass: 314.063782031
PHUB002390 Score: 0.751	Hydroxytyrosol 4'-glucuronide metabolite	C₁₄H₁₈O₉ Mono mass: 330.09508216
PHUB002602 Score: 0.751	Hydroxytyrosol 4′-glucuronide metabolite	C₁₄H₁₈O₉ Mono mass: 330.09508216
PHUB001205 Score: 0.75	Dihydrocaffeic acid-4'-O-glucuronide metabolite	C₁₅H₁₈O₁₀ Mono mass: 358.08999678
PHUB002798 Score: 0.75	3-(4’-methoxyphenyl)hydracrylic acid-3’- glucuronide metabolite	C₁₆H₂₀O₁₁ Mono mass: 388.100561464
PHUB002391 Score: 0.749	Hydroxytyrosol 3'-glucuronide metabolite	C₁₄H₁₈O₉ Mono mass: 330.09508216
PHUB001204 Score: 0.748	Dihydrocaffeic acid-3'-O-glucuronide 1187945-71-6 metabolite	C₁₅H₁₈O₁₀ Mono mass: 358.08999678
PHUB001434 Score: 0.745	Dihydroisoferulic acid-3'-glucuronide 1187945-72-7 metabolite	C₁₆H₂₀O₁₀ Mono mass: 372.105646844
PHUB002223 Score: 0.745	5-(3'-Hydroxyphenyl)valeric acid-4'-glucuronide metabolite	C₁₇H₂₂O₁₀ Mono mass: 386.121296908
PHUB002222 Score: 0.743	5-(4'-Hydroxyphenyl)valeric acid-3'-glucuronide metabolite	C₁₇H₂₂O₁₀ Mono mass: 386.121296908
PHUB002672 Score: 0.742	Homovanillyl alcohol-4′-O-β-glucuronide metabolite	C₁₅H₂₀O₉ Mono mass: 344.110732224
PHUB001435 Score: 0.741	Dihydroferulic acid-4'-O-glucuronide 86321-28-0 metabolite	C₁₆H₂₀O₁₀ Mono mass: 372.105646844
PHUB001538 Score: 0.738	trans-rhapontigenin-3'-O-β-d-glucuronide metabolite	C₂₁H₂₂O₁₀ Mono mass: 434.121296908
PHUB001539 Score: 0.735	rhapontin-3'-glucuronide metabolite	C₂₇H₃₂O₁₅ Mono mass: 596.17412033
PHUB000311 Score: 0.734	Protocatechuic acid 4-O-glucoside precursor	C₁₃H₁₆O₉ Mono mass: 316.079432095
PHUB002852 Score: 0.733	3’-hydroxyphenyl-acetic acid- 4’-glucuronide metabolite	C₁₄H₁₆O₁₀ Mono mass: 344.074346715