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Mrv2104 12212309472D

18 18  0  0  0  0            999 V2000
   15.6742  -12.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3412  -12.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1260  -12.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7387  -12.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1677  -12.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1677  -13.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4532  -12.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4532  -14.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7387  -13.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8821  -12.4081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9202  -12.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2532  -11.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4992  -12.2212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3402  -11.0658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5966  -12.8206    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.0091  -12.1062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1841  -13.5351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3111  -13.2331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  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
  6  8  2  0  0  0  0
  7  4  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  1 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 11 12  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 10 15  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 — 29 of approximately 29 results

PHUB002264 Score: 1.0	5-(Phenyl)valeric acid-3′-sulfate metabolite	C₁₁H₁₄O₆S Mono mass: 274.051109345
PHUB002789 Score: 1.0	5-(Phenyl)valeric acid 3'-sulfate metabolite	C₁₁H₁₄O₆S Mono mass: 274.051109345
PHUB002910 Score: 0.934	5-(3,5-dihydroxyphenyl)pentanoic sulfate metabolite	C₁₁H₁₄O₇S Mono mass: 290.046023965
PHUB002263 Score: 0.917	5-(4′-Hydroxyphenyl)-valeric acid-3′-sulfate metabolite	C₁₁H₁₄O₇S Mono mass: 290.046023965
PHUB002786 Score: 0.917	5-(4'-Hydroxyphenyl)valeric acid-3'-sulfate metabolite	C₁₁H₁₄O₇S Mono mass: 290.046023965
PHUB001750 Score: 0.884	5-(Phenyl)-gamma-hydroxyvaleric acid-3'-sulfate metabolite	C₁₁H₁₄O₇S Mono mass: 290.046023965
PHUB002220 Score: 0.884	4-Hydroxy-5-(phenyl)valeric acid-3'-sulfate metabolite	C₁₁H₁₄O₇S Mono mass: 290.046023965
PHUB002785 Score: 0.87	5-(3'-Hydroxyphenyl)valeric acid-4'-sulfate metabolite	C₁₁H₁₄O₇S Mono mass: 290.046023965
PHUB002286 Score: 0.84	3-(phenyl)propionic acid-3′-sulfate metabolite	C₉H₁₀O₆S Mono mass: 246.019809216
PHUB002804 Score: 0.84	3-(phenyl)-propionic acid-3’-sulfate metabolite	C₉H₁₀O₆S Mono mass: 246.019809216
PHUB001989 Score: 0.818	4-hydroxy-5-(4'-hydroxyphenyl)valeric acid-3'-sulfate metabolite	C₁₁H₁₄O₈S Mono mass: 306.040938585
PHUB002784 Score: 0.798	4-Hydroxy-5-(Phenyl)valeric acid-3',4'-disulfate metabolite	C₁₁H₁₄O₁₁S₂ Mono mass: 385.997753619
PHUB001383 Score: 0.788	3,5-Dihydroxyphenylpropanoic acid sulfate metabolite	C₉H₁₀O₇S Mono mass: 262.014723836
PHUB001588 Score: 0.783	Dihydrocaffeic acid-3-sulfate 1187945-70-5 metabolite	C₉H₁₀O₇S Mono mass: 262.014723836
PHUB001753 Score: 0.783	3-(4'-Hydroxyphenyl)propionic acid-3'-sulfate metabolite	C₉H₁₀O₇S Mono mass: 262.014723836
PHUB002782 Score: 0.777	4-Hydroxy-5-(3'-hydroxyphenyl)valeric acid-4'-sulfate metabolite	C₁₁H₁₄O₈S Mono mass: 306.040938585
PHUB001751 Score: 0.773	5-(Phenyl)-gamma-valerolactone-3'-sulfate metabolite	C₁₁H₁₂O₆S Mono mass: 272.03545928
PHUB002221 Score: 0.763	4-Hydroxy-5-(phenyl)valeric acid-4'-sulfate metabolite	C₁₁H₁₄O₇S Mono mass: 290.046023965
PHUB002775 Score: 0.756	4-Hydroxy-5-(4'-methoxyphenyl)valeric acid-3'-sulfate metabolite	C₁₂H₁₆O₈S Mono mass: 320.056588649
PHUB002801 Score: 0.754	3-(phenyl)hydracrylic acid-3′-sulfate metabolite	C₉H₁₀O₇S Mono mass: 262.014723836
PHUB002790 Score: 0.752	5-(Phenyl)-γ-valerolactone-3',4'-disulfate metabolite	C₁₂H₁₄O₉S₂ Mono mass: 366.007924379
PHUB002161 Score: 0.744	5-(Phenyl)-γ-valerolactone-3′,5′-disulfate metabolite	C₁₁H₁₂O₁₀S₂ Mono mass: 367.987188934
PHUB002185 Score: 0.744	5-(5′-Hydroxyphenyl)-γ-valerolactone-3′-sulfate metabolite	C₁₁H₁₂O₇S Mono mass: 288.0303739
PHUB002846 Score: 0.743	Phenylacetic acid-3’-sulfate metabolite	C₈H₈O₆S Mono mass: 232.004159152
PHUB001206 Score: 0.739	Dihydrocaffeic acid-4'-sulfate metabolite	C₉H₁₀O₇S Mono mass: 262.014723836
PHUB001755 Score: 0.723	5-(4'-hydroxyphenyl)-gamma-valerolactone-3'-sulfate metabolite	C₁₁H₁₂O₇S Mono mass: 288.0303739
PHUB001995 Score: 0.723	5-(3'-hydroxyphenyl)-γ-valerolactone-4'-sulfate metabolite	C₁₁H₁₂O₇S Mono mass: 288.0303739
PHUB001997 Score: 0.723	5-(4'-hydroxyphenyl)-γ-valerolactone-3'-sulfate metabolite	C₁₁H₁₂O₇S Mono mass: 288.0303739
PHUB001414 Score: 0.721	Dihydro-resveratrol-3-O-sulfate metabolite	C₁₄H₁₄O₆S Mono mass: 310.051109345
PHUB001495 Score: 0.721	Dihydro-resveratrol-disulfate metabolite	C₁₄H₁₄O₉S₂ Mono mass: 390.007924379
PHUB001592 Score: 0.72	Dihydroisoferulic acid-3'-O-sulfate 1258842-21-5 metabolite	C₁₀H₁₂O₇S Mono mass: 276.0303739
PHUB002227 Score: 0.713	3-(Phenyl)propionic acid-4′-sulfate metabolite	C₉H₁₀O₆S Mono mass: 246.019809216
PHUB002803 Score: 0.713	3-(Phenyl)propionic acid-4’-sulfate metabolite	C₉H₁₀O₆S Mono mass: 246.019809216
PHUB002162 Score: 0.707	5-(Phenyl)-γ-valerolactone-4',5'-disulfate metabolite	C₁₁H₁₂O₁₀S₂ Mono mass: 367.987188934
PHUB001988 Score: 0.707	4-hydroxy-5-(3'-methoxyphenyl)valeric acid-4'-sulfate metabolite	C₁₂H₁₆O₈S Mono mass: 320.056588649
PHUB002771 Score: 0.703	4-Hydroxyphenyllactic acid-3-sulfate metabolite	C₉H₁₀O₈S Mono mass: 278.009638456