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Mrv2104 03152308492D

31 32  0  0  1  0            999 V2000
    0.3571    1.1883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0713    0.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    1.1883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0713   -0.0493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7860   -0.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004   -0.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150   -0.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    0.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150    1.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004    0.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -0.4617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -0.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573    0.7757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863   -0.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -0.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9299   -0.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -1.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7978    1.2872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -0.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6443   -1.6992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9299   -1.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441   -0.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7906    2.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6442   -0.0492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585   -0.4616    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0728   -0.0491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3586   -1.2864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0259   -0.9463    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  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 26  1  0  0  0  0
 18 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 30  2  0  0  0  0
 28 31  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 — 29 of approximately 29 results

PHUB002751 Score: 1.0	3'-Methoxyrosmarinic acid-3-sulfate metabolite	C₁₉H₁₈O₁₁S Mono mass: 454.056982574
PHUB002750 Score: 0.989	4,3'-Dimethoxyrosmarinic acid-3-sulfate metabolite	C₂₀H₂₀O₁₁S Mono mass: 468.072632638
PHUB002755 Score: 0.989	4'-Methoxyrosmarinic acid-3-sulfate metabolite	C₁₉H₁₈O₁₁S Mono mass: 454.056982574
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
PHUB002749 Score: 0.983	4,3'-Dimethoxyrosmarinic acid-4'-sulfate metabolite	C₂₀H₂₀O₁₁S Mono mass: 468.072632638
PHUB002752 Score: 0.983	3'-Methoxyrosmarinic acid-4'-sulfate metabolite	C₁₉H₁₈O₁₁S Mono mass: 454.056982574
PHUB002746 Score: 0.978	4,4'-Dimethoxyrosmarinic acid-3-sulfate metabolite	C₂₀H₂₀O₁₁S Mono mass: 468.072632638
PHUB002743 Score: 0.978	3,3'-Dimethoxyrosmarinic acid-4'-sulfate metabolite	C₂₀H₂₀O₁₁S Mono mass: 468.072632638
PHUB002753 Score: 0.971	3'-Methoxyrosmarinic acid-4-sulfate metabolite	C₁₉H₁₈O₁₁S Mono mass: 454.056982574
PHUB002761 Score: 0.971	4-Methoxyrosmarinic acid-4'-sulfate metabolite	C₁₉H₁₈O₁₁S Mono mass: 454.056982574
PHUB002762 Score: 0.971	4-Methoxyrosamrinic acid-4'-sulfate metabolite	C₁₉H₁₈O₁₁S Mono mass: 454.056982574
PHUB002758 Score: 0.966	3-Methoxyrosmarinic acid-3'-sulfate metabolite	C₁₉H₁₈O₁₁S Mono mass: 454.056982574
PHUB002756 Score: 0.96	4'-Methoxyrosmarinic acid-4-sulfate metabolite	C₁₉H₁₈O₁₁S Mono mass: 454.056982574
PHUB002744 Score: 0.955	3,3'-Dimethoxyrosmarinic acid-4-sulfate metabolite	C₂₀H₂₀O₁₁S Mono mass: 468.072632638
PHUB002748 Score: 0.955	3,4'-Dimethoxyrosmarinic acid-4-sulfate metabolite	C₂₀H₂₀O₁₁S Mono mass: 468.072632638
PHUB002757 Score: 0.955	3-Methoxyrosmarinic acid-4-sulfate metabolite	C₁₉H₁₈O₁₁S Mono mass: 454.056982574
PHUB002745 Score: 0.95	4,3'-Dimethoxurosmarinic acid-3'-sulfate metabolite	C₂₀H₂₀O₁₁S Mono mass: 468.072632638
PHUB002747 Score: 0.95	3,4'-Dimethoxyrosmarinic acid-3'-sulfate metabolite	C₂₀H₂₀O₁₁S Mono mass: 468.072632638
PHUB002754 Score: 0.95	4'-Methoxyrosmarinic acid-3'-sulfate metabolite	C₁₉H₁₈O₁₁S Mono mass: 454.056982574
PHUB002448 Score: 0.794	3',4-Dimethoxyrosmarinic acid metabolite	C₂₀H₂₀O₈ Mono mass: 388.115817604
PHUB002739 Score: 0.794	4-Methoxyrosmarinic acid metabolite	C₁₉H₁₈O₈ Mono mass: 374.10016754
PHUB002740 Score: 0.794	3'-Methoxyrosmarinic acid metabolite	C₁₉H₁₈O₈ Mono mass: 374.10016754
PHUB002736 Score: 0.79	3,3'-Dimethoxyrosmarinic acid metabolite	C₂₀H₂₀O₈ Mono mass: 388.115817604
PHUB002738 Score: 0.79	3-Methoxyrosmarinic acid metabolite	C₁₉H₁₈O₈ Mono mass: 374.10016754
PHUB002735 Score: 0.785	3,4'-Dimethoxyrosmarinic acid metabolite	C₂₀H₂₀O₈ Mono mass: 388.115817604
PHUB002737 Score: 0.785	4,4'-Dimethoxyrosmarinic acid metabolite	C₂₀H₂₀O₈ Mono mass: 388.115817604
PHUB002741 Score: 0.785	4'-Methoxyrosmarinic acid metabolite	C₁₉H₁₈O₈ Mono mass: 374.10016754
PHUB000634 Score: 0.766	Rosmarinic acid precursor	C₁₈H₁₆O₈ Mono mass: 360.084517475
PHUB002472 Score: 0.717	5-Caffeoylquinic acid-3'-sulfate metabolite	C₁₆H₁₈O₁₂S Mono mass: 434.051897194
PHUB002769 Score: 0.706	4-Methoxyphenyllactic acid-3-sulfate metabolite	C₁₀H₁₂O₈S Mono mass: 292.02528852