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Mrv2104 03172311152D

31 32  0  0  1  0            999 V2000
    6.0616    0.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6548    1.4883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4894    0.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7969    0.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2037   -0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5114   -0.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6208    0.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0826    0.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9182   -0.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2259   -0.9864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9182    0.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2259    0.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3458    0.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2039    0.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5114    0.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0603    0.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3683    0.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6327   -0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9403   -0.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6327    0.3120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9404    0.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0603    1.4883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3683    1.4883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3472   -0.9249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471    0.7247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6548    0.6631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5655   -1.0758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2801   -0.6632    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2801    0.1617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0616   -0.4507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2801   -1.4883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 26  1  0  0  0  0
  3  7  1  0  0  0  0
  3 14  1  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
  5  9  2  0  0  0  0
  5 14  1  0  0  0  0
  6 10  2  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 14  2  0  0  0  0
 11 20  1  0  0  0  0
 12 15  2  0  0  0  0
 12 21  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23  2  0  0  0  0
 18 20  2  0  0  0  0
 18 24  1  0  0  0  0
 19 21  2  0  0  0  0
 19 27  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 31  2  0  0  0  0
 28 30  1  0  0  0  0
 28 29  2  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 — 24 of approximately 24 results

PHUB002796 Score: 1.0	hexahydrocurcumin sulfate metabolite	C₂₁H₂₆O₉S Mono mass: 454.129753591
PHUB002797 Score: 0.906	Octahydrocurcumin sulfate metabolite	C₂₁H₂₈O₉S Mono mass: 456.145403656
PHUB001988 Score: 0.827	4-hydroxy-5-(3'-methoxyphenyl)valeric acid-4'-sulfate metabolite	C₁₂H₁₆O₈S Mono mass: 320.056588649
PHUB001436 Score: 0.824	Dihydroferulic acid-4'-sulfate 86321-33-7 metabolite	C₁₀H₁₂O₇S Mono mass: 276.0303739
PHUB002768 Score: 0.799	3-Methoxyphenyllactic acid-4-sulfate metabolite	C₁₀H₁₂O₈S Mono mass: 292.02528852
PHUB002775 Score: 0.785	4-Hydroxy-5-(4'-methoxyphenyl)valeric acid-3'-sulfate metabolite	C₁₂H₁₆O₈S Mono mass: 320.056588649
PHUB001592 Score: 0.779	Dihydroisoferulic acid-3'-O-sulfate 1258842-21-5 metabolite	C₁₀H₁₂O₇S Mono mass: 276.0303739
PHUB002769 Score: 0.757	4-Methoxyphenyllactic acid-3-sulfate metabolite	C₁₀H₁₂O₈S Mono mass: 292.02528852
PHUB002795 Score: 0.748	tetrahydrocurcumin sulfate metabolite	C₂₁H₂₄O₉S Mono mass: 452.114103527
PHUB002785 Score: 0.748	5-(3'-Hydroxyphenyl)valeric acid-4'-sulfate metabolite	C₁₁H₁₄O₇S Mono mass: 290.046023965
PHUB001996 Score: 0.747	5-(3'-methoxyphenyl)-γ-valerolactone-4'-sulfate metabolite	C₁₂H₁₄O₇S Mono mass: 302.046023965
PHUB002216 Score: 0.747	5-(Phenyl)-γ-valerolactone-3'-methoxy-4'-sulfate metabolite	C₁₂H₁₄O₇S Mono mass: 302.046023965
PHUB002799 Score: 0.747	3-(4’-methyl-phenyl)hydracrylic acid-3’- sulfate metabolite	C₁₀H₁₂O₈S Mono mass: 292.02528852
PHUB002274 Score: 0.746	hexahydrocurcumin metabolite	C₂₁H₂₆O₆ Mono mass: 374.172938557
PHUB002782 Score: 0.741	4-Hydroxy-5-(3'-hydroxyphenyl)valeric acid-4'-sulfate metabolite	C₁₁H₁₄O₈S Mono mass: 306.040938585
PHUB001206 Score: 0.733	Dihydrocaffeic acid-4'-sulfate metabolite	C₉H₁₀O₇S Mono mass: 262.014723836
PHUB002770 Score: 0.727	3-Hydroxyphenyllactic acid-4-sulfate metabolite	C₉H₁₀O₈S Mono mass: 278.009638456
PHUB002263 Score: 0.721	5-(4′-Hydroxyphenyl)-valeric acid-3′-sulfate metabolite	C₁₁H₁₄O₇S Mono mass: 290.046023965
PHUB002786 Score: 0.721	5-(4'-Hydroxyphenyl)valeric acid-3'-sulfate metabolite	C₁₁H₁₄O₇S Mono mass: 290.046023965
PHUB001989 Score: 0.715	4-hydroxy-5-(4'-hydroxyphenyl)valeric acid-3'-sulfate metabolite	C₁₁H₁₄O₈S Mono mass: 306.040938585
PHUB000616 Score: 0.714	Gingerol ([6]-) precursor	C₁₇H₂₆O₄ Mono mass: 294.183109317
PHUB002187 Score: 0.711	5-(Phenyl)-γ-valerolactone-4′-methoxy-3′-sulfate metabolite	C₁₂H₁₄O₇S Mono mass: 302.046023965
PHUB002788 Score: 0.711	5-(4'-Methoxyphenyl)-γ-valerolactone-3'-sulfate metabolite	C₁₂H₁₄O₇S Mono mass: 302.046023965
PHUB001588 Score: 0.706	Dihydrocaffeic acid-3-sulfate 1187945-70-5 metabolite	C₉H₁₀O₇S Mono mass: 262.014723836
PHUB001753 Score: 0.706	3-(4'-Hydroxyphenyl)propionic acid-3'-sulfate metabolite	C₉H₁₀O₇S Mono mass: 262.014723836
PHUB002771 Score: 0.701	4-Hydroxyphenyllactic acid-3-sulfate metabolite	C₉H₁₀O₈S Mono mass: 278.009638456
PHUB002784 Score: 0.701	4-Hydroxy-5-(Phenyl)valeric acid-3',4'-disulfate metabolite	C₁₁H₁₄O₁₁S₂ Mono mass: 385.997753619