Chemical Structure Search

Search by chemical structure

Mrv2104 03152308222D

32 33  0  0  1  0            999 V2000
   -0.4481   -0.3716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2660   -0.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9807   -0.3716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2660   -1.6091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9807   -2.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6950   -1.6091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4095   -2.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1240   -0.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4095   -0.3716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6950   -0.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4481   -2.0214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1625   -1.6091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1625   -0.7841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8768   -2.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5914   -1.6091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3056   -2.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0200   -1.6091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7347   -2.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0200   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3056   -2.8464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9921   -0.2727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1240   -1.6091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4490   -3.2588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7347   -2.8464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8384   -2.0215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8384   -2.8464    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849    0.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1239   -3.2590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5528   -3.2590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8384   -3.6714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4489   -1.6090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1632   -2.0213    0.0000 C   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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  6 10  1  0  0  0  0
  4 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  2  0  0  0  0
 16 20  1  0  0  0  0
  7 22  1  0  0  0  0
 22  8  2  0  0  0  0
 18 24  2  0  0  0  0
 24 19  1  0  0  0  0
 24 23  1  0  0  0  0
 21  8  1  0  0  0  0
 22 25  1  0  0  0  0
 21 27  1  0  0  0  0
 25 26  1  0  0  0  0
 26 28  2  0  0  0  0
 26 30  1  0  0  0  0
 26 29  2  0  0  0  0
 18 31  1  0  0  0  0
 31 32  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 30 results

PHUB002743 Score: 1.0	3,3'-Dimethoxyrosmarinic acid-4'-sulfate metabolite	C₂₀H₂₀O₁₁S Mono mass: 468.072632638
PHUB002749 Score: 0.994	4,3'-Dimethoxyrosmarinic acid-4'-sulfate metabolite	C₂₀H₂₀O₁₁S Mono mass: 468.072632638
PHUB002752 Score: 0.994	3'-Methoxyrosmarinic acid-4'-sulfate metabolite	C₁₉H₁₈O₁₁S Mono mass: 454.056982574
PHUB002746 Score: 0.989	4,4'-Dimethoxyrosmarinic acid-3-sulfate metabolite	C₂₀H₂₀O₁₁S Mono mass: 468.072632638
PHUB002750 Score: 0.989	4,3'-Dimethoxyrosmarinic acid-3-sulfate metabolite	C₂₀H₂₀O₁₁S Mono mass: 468.072632638
PHUB002760 Score: 0.989	4-Methoxyrosmarinic acid-3-sulfate metabolite	C₁₉H₁₈O₁₁S Mono mass: 454.056982574
PHUB002759 Score: 0.989	3-Methoxyrosmarinic acid-4'-sulfate metabolite	C₁₉H₁₈O₁₁S Mono mass: 454.056982574
PHUB002755 Score: 0.978	4'-Methoxyrosmarinic acid-3-sulfate metabolite	C₁₉H₁₈O₁₁S Mono mass: 454.056982574
PHUB002751 Score: 0.978	3'-Methoxyrosmarinic acid-3-sulfate metabolite	C₁₉H₁₈O₁₁S Mono mass: 454.056982574
PHUB002744 Score: 0.977	3,3'-Dimethoxyrosmarinic acid-4-sulfate metabolite	C₂₀H₂₀O₁₁S Mono mass: 468.072632638
PHUB002748 Score: 0.977	3,4'-Dimethoxyrosmarinic acid-4-sulfate metabolite	C₂₀H₂₀O₁₁S Mono mass: 468.072632638
PHUB002757 Score: 0.977	3-Methoxyrosmarinic acid-4-sulfate metabolite	C₁₉H₁₈O₁₁S Mono mass: 454.056982574
PHUB002745 Score: 0.972	4,3'-Dimethoxurosmarinic acid-3'-sulfate metabolite	C₂₀H₂₀O₁₁S Mono mass: 468.072632638
PHUB002747 Score: 0.972	3,4'-Dimethoxyrosmarinic acid-3'-sulfate metabolite	C₂₀H₂₀O₁₁S Mono mass: 468.072632638
PHUB002754 Score: 0.972	4'-Methoxyrosmarinic acid-3'-sulfate metabolite	C₁₉H₁₈O₁₁S Mono mass: 454.056982574
PHUB002758 Score: 0.966	3-Methoxyrosmarinic acid-3'-sulfate metabolite	C₁₉H₁₈O₁₁S Mono mass: 454.056982574
PHUB002756 Score: 0.961	4'-Methoxyrosmarinic acid-4-sulfate metabolite	C₁₉H₁₈O₁₁S Mono mass: 454.056982574
PHUB002753 Score: 0.96	3'-Methoxyrosmarinic acid-4-sulfate metabolite	C₁₉H₁₈O₁₁S Mono mass: 454.056982574
PHUB002761 Score: 0.96	4-Methoxyrosmarinic acid-4'-sulfate metabolite	C₁₉H₁₈O₁₁S Mono mass: 454.056982574
PHUB002762 Score: 0.96	4-Methoxyrosamrinic acid-4'-sulfate metabolite	C₁₉H₁₈O₁₁S Mono mass: 454.056982574
PHUB002736 Score: 0.791	3,3'-Dimethoxyrosmarinic acid metabolite	C₂₀H₂₀O₈ Mono mass: 388.115817604
PHUB002738 Score: 0.791	3-Methoxyrosmarinic acid metabolite	C₁₉H₁₈O₈ Mono mass: 374.10016754
PHUB002735 Score: 0.787	3,4'-Dimethoxyrosmarinic acid metabolite	C₂₀H₂₀O₈ Mono mass: 388.115817604
PHUB002737 Score: 0.787	4,4'-Dimethoxyrosmarinic acid metabolite	C₂₀H₂₀O₈ Mono mass: 388.115817604
PHUB002741 Score: 0.787	4'-Methoxyrosmarinic acid metabolite	C₁₉H₁₈O₈ Mono mass: 374.10016754
PHUB002448 Score: 0.785	3',4-Dimethoxyrosmarinic acid metabolite	C₂₀H₂₀O₈ Mono mass: 388.115817604
PHUB002739 Score: 0.785	4-Methoxyrosmarinic acid metabolite	C₁₉H₁₈O₈ Mono mass: 374.10016754
PHUB002740 Score: 0.785	3'-Methoxyrosmarinic acid metabolite	C₁₉H₁₈O₈ Mono mass: 374.10016754
PHUB000634 Score: 0.757	Rosmarinic acid precursor	C₁₈H₁₆O₈ Mono mass: 360.084517475
PHUB002769 Score: 0.718	4-Methoxyphenyllactic acid-3-sulfate metabolite	C₁₀H₁₂O₈S Mono mass: 292.02528852
PHUB002472 Score: 0.701	5-Caffeoylquinic acid-3'-sulfate metabolite	C₁₆H₁₈O₁₂S Mono mass: 434.051897194
PHUB002187 Score: 0.7	5-(Phenyl)-γ-valerolactone-4′-methoxy-3′-sulfate metabolite	C₁₂H₁₄O₇S Mono mass: 302.046023965
PHUB002788 Score: 0.7	5-(4'-Methoxyphenyl)-γ-valerolactone-3'-sulfate metabolite	C₁₂H₁₄O₇S Mono mass: 302.046023965