Chemical Structure Search

Search by chemical structure

Mrv2104 06072104312D

18 18  0  0  1  0            999 V2000
    2.4212    2.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7067    0.9395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4212    3.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4212    0.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9923    2.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7067    1.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9923    3.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7067    3.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2778    3.4145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7067    4.2395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9923    4.6520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4366    3.0020    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8491    3.7165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0241    2.2876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4212   -0.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7067   -0.7104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1357   -0.7104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1510    2.5895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  3  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
  4 15  1  0  0  0  0
 15 17  2  0  0  0  0
 15 16  1  0  0  0  0
 12 18  1  0  0  0  0
M  END

Search Options

Similarity

Substructure

Exact

Similarity threshold

Minimum Weight

Maximum Weight

Maximum Results

Filter Entry Types (default all):
PrecursorsMetabolites

Load example MarvinJS Tutorials

(+)-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 33 results

PHUB001592 Score: 1.0	Dihydroisoferulic acid-3'-O-sulfate metabolite	C₁₀H₁₂O₇S Mono mass: 276.0303739
PHUB001436 Score: 0.941	Dihydroferulic acid-4'-sulfate metabolite	C₁₀H₁₂O₇S Mono mass: 276.0303739
PHUB001588 Score: 0.914	Dihydrocaffeic acid-3-sulfate metabolite	C₉H₁₀O₇S Mono mass: 262.014723836
PHUB001753 Score: 0.914	3-(4'-Hydroxyphenyl)propionic acid-3'-sulfate metabolite	C₉H₁₀O₇S Mono mass: 262.014723836
PHUB002769 Score: 0.913	4-Methoxyphenyllactic acid-3-sulfate metabolite	C₁₀H₁₂O₈S Mono mass: 292.02528852
PHUB002799 Score: 0.899	3-(4’-methyl-phenyl)hydracrylic acid-3’- sulfate metabolite	C₁₀H₁₂O₈S Mono mass: 292.02528852
PHUB001206 Score: 0.871	Dihydrocaffeic acid-4'-sulfate metabolite	C₉H₁₀O₇S Mono mass: 262.014723836
PHUB002768 Score: 0.86	3-Methoxyphenyllactic acid-4-sulfate metabolite	C₁₀H₁₂O₈S Mono mass: 292.02528852
PHUB002771 Score: 0.85	4-Hydroxyphenyllactic acid-3-sulfate metabolite	C₉H₁₀O₈S Mono mass: 278.009638456
PHUB002286 Score: 0.828	3-(phenyl)propionic acid-3′-sulfate metabolite	C₉H₁₀O₆S Mono mass: 246.019809216
PHUB002804 Score: 0.828	3-(phenyl)-propionic acid-3’-sulfate metabolite	C₉H₁₀O₆S Mono mass: 246.019809216
PHUB002229 Score: 0.816	4′-Methoxyphenylacetic acid-3′-sulfate metabolite	C₉H₁₀O₇S Mono mass: 262.014723836
PHUB002815 Score: 0.816	4’-hydroxyphenyl-acetic acid-3’-sulfate metabolite	C₉H₁₀O₇S Mono mass: 262.014723836
PHUB002770 Score: 0.811	3-Hydroxyphenyllactic acid-4-sulfate metabolite	C₉H₁₀O₈S Mono mass: 278.009638456
PHUB002775 Score: 0.803	4-Hydroxy-5-(4'-methoxyphenyl)valeric acid-3'-sulfate metabolite	C₁₂H₁₆O₈S Mono mass: 320.056588649
PHUB002263 Score: 0.792	5-(4′-Hydroxyphenyl)-valeric acid-3′-sulfate metabolite	C₁₁H₁₄O₇S Mono mass: 290.046023965
PHUB002786 Score: 0.792	5-(4'-Hydroxyphenyl)valeric acid-3'-sulfate metabolite	C₁₁H₁₄O₇S Mono mass: 290.046023965
PHUB001383 Score: 0.78	3,5-Dihydroxyphenylpropanoic acid sulfate metabolite	C₉H₁₀O₇S Mono mass: 262.014723836
PHUB002796 Score: 0.779	hexahydrocurcumin sulfate metabolite	C₂₁H₂₆O₉S Mono mass: 454.129753591
PHUB001375 Score: 0.764	Homovanillic acid sulfate metabolite	C₉H₁₀O₇S Mono mass: 262.014723836
PHUB002228 Score: 0.764	3′-Methoxyphenylacetic acid-4′-sulfate metabolite	C₉H₁₀O₇S Mono mass: 262.014723836
PHUB002807 Score: 0.764	3’-methoxyphenyl acetic acid -4’-sulfate metabolite	C₉H₁₀O₇S Mono mass: 262.014723836
PHUB002797 Score: 0.758	Octahydrocurcumin sulfate metabolite	C₂₁H₂₈O₉S Mono mass: 456.145403656
PHUB001988 Score: 0.755	4-hydroxy-5-(3'-methoxyphenyl)valeric acid-4'-sulfate metabolite	C₁₂H₁₆O₈S Mono mass: 320.056588649
PHUB002785 Score: 0.752	5-(3'-Hydroxyphenyl)valeric acid-4'-sulfate metabolite	C₁₁H₁₄O₇S Mono mass: 290.046023965
PHUB002801 Score: 0.75	3-(phenyl)hydracrylic acid-3′-sulfate metabolite	C₉H₁₀O₇S Mono mass: 262.014723836
PHUB002227 Score: 0.741	3-(Phenyl)propionic acid-4′-sulfate metabolite	C₉H₁₀O₆S Mono mass: 246.019809216
PHUB002803 Score: 0.741	3-(Phenyl)propionic acid-4’-sulfate metabolite	C₉H₁₀O₆S Mono mass: 246.019809216
PHUB002808 Score: 0.736	4’-hydroxyphenylacetic acid-3’-sulfate metabolite	C₈H₈O₇S Mono mass: 247.999073772
PHUB001989 Score: 0.73	4-hydroxy-5-(4'-hydroxyphenyl)valeric acid-3'-sulfate metabolite	C₁₁H₁₄O₈S Mono mass: 306.040938585
PHUB001958 Score: 0.728	3-Methoxytyramine sulfate metabolite	C₉H₁₃NO₅S Mono mass: 247.051443697
PHUB001278 Score: 0.725	Isovanillic acid-3-O-sulfate metabolite	C₈H₈O₇S Mono mass: 247.999073772
PHUB002187 Score: 0.724	5-(Phenyl)-γ-valerolactone-4′-methoxy-3′-sulfate metabolite	C₁₂H₁₄O₇S Mono mass: 302.046023965
PHUB002788 Score: 0.724	5-(4'-Methoxyphenyl)-γ-valerolactone-3'-sulfate metabolite	C₁₂H₁₄O₇S Mono mass: 302.046023965
PHUB002387 Score: 0.723	Hydroxytyrosol 3'-sulfate metabolite	C₈H₁₀O₆S Mono mass: 234.019809216
PHUB001888 Score: 0.72	Eugenol sulfate metabolite	C₁₀H₁₂O₅S Mono mass: 244.04054466
PHUB002264 Score: 0.72	5-(Phenyl)valeric acid-3′-sulfate metabolite	C₁₁H₁₄O₆S Mono mass: 274.051109345
PHUB002789 Score: 0.72	5-(Phenyl)valeric acid 3'-sulfate metabolite	C₁₁H₁₄O₆S Mono mass: 274.051109345
PHUB002842 Score: 0.719	Phenylacetic acid-3’,4’-di-sulfate metabolite	C₈H₈O₁₀S₂ Mono mass: 327.955888806