Chemical Structure Search

Search by chemical structure

Mrv2104 03142309482D

39 41  0  0  1  0            999 V2000
   -1.1327    0.2597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4182   -0.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2960    0.2597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4182   -0.9777    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2960   -1.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0104   -0.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249   -1.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4394   -0.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1538   -1.3901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4394   -0.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1538    0.2597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    0.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0104   -0.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1327   -1.3901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8471   -0.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8471   -0.1527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5615   -1.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2760   -0.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9904   -1.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7048   -0.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4193   -1.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1338   -0.9777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4193   -2.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1338   -2.6273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7048   -2.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9904   -2.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1338   -0.6726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8482    0.5648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1338    0.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7048    2.6273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1336    1.8023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9902    0.5647    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9902    1.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7048    1.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4193    1.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4193    0.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7049    0.1523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1861    1.5094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8482   -1.3903    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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  6 13  1  0  0  0  0
  4 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 19 26  1  0  0  0  0
 29 28  1  0  0  0  0
 29 27  2  0  0  0  0
 36 29  1  0  0  0  0
 34 30  1  0  0  0  0
 35 31  1  0  0  0  0
 37 32  1  0  0  0  0
 37 36  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 32 11  1  1  0  0  0
 33 38  1  0  0  0  0
 22 39  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 100 results

PHUB002717 Score: 1.0	3-Methoxyrosmarinic acid-3'-glucuronide metabolite	C₂₅H₂₆O₁₄ Mono mass: 550.132255517
PHUB002445 Score: 0.995	3,3'-Dimethoxyrosmarinic acid-4-glucuronide metabolite	C₂₆H₂₈O₁₄ Mono mass: 564.147905582
PHUB002713 Score: 0.995	Rosmarinic acid-3-glucuronide metabolite	C₂₄H₂₄O₁₄ Mono mass: 536.116605453
PHUB002716 Score: 0.995	3'-Methoxyrosmarinic acid-3-glucuronide metabolite	C₂₅H₂₆O₁₄ Mono mass: 550.132255517
PHUB002721 Score: 0.995	3-Methoxyrosmarinic acid-4-glucuronide metabolite	C₂₅H₂₆O₁₄ Mono mass: 550.132255517
PHUB002722 Score: 0.995	4'-Methoxyrosmarinic acid-4-glucuronide metabolite	C₂₅H₂₆O₁₄ Mono mass: 550.132255517
PHUB002715 Score: 0.995	Rosmarinic acid-3'-glucuronide metabolite	C₂₄H₂₄O₁₄ Mono mass: 536.116605453
PHUB002718 Score: 0.995	4-Methoxyrosmarinic acid-3'-glucuronide metabolite	C₂₅H₂₆O₁₄ Mono mass: 550.132255517
PHUB002719 Score: 0.995	Rosmarinic acid-4-glucuronide metabolite	C₂₄H₂₄O₁₄ Mono mass: 536.116605453
PHUB002723 Score: 0.995	3'-Methoxyrosmarinic acid-4-glucuronide metabolite	C₂₅H₂₆O₁₄ Mono mass: 550.132255517
PHUB002449 Score: 0.99	3,4'-Dimethoxyrosmarinic acid-4-glucuronide metabolite	C₂₆H₂₈O₁₄ Mono mass: 564.147905582
PHUB002714 Score: 0.99	Rosmarinic acid-4'-glucuronide metabolite	C₂₄H₂₄O₁₄ Mono mass: 536.116605453
PHUB002720 Score: 0.99	4-Methoxyrosmarinic acid-4'-glucuronide metabolite	C₂₅H₂₆O₁₄ Mono mass: 550.132255517
PHUB002724 Score: 0.99	4'-Methoxyrosmarinic acid-3-glucuronide metabolite	C₂₅H₂₆O₁₄ Mono mass: 550.132255517
PHUB002725 Score: 0.99	4-Methoxyrosmarinic acid-3-glucuronide metabolite	C₂₅H₂₆O₁₄ Mono mass: 550.132255517
PHUB002726 Score: 0.99	4'-Methoxyrosmarinic acid-3'-glucuronide metabolite	C₂₅H₂₆O₁₄ Mono mass: 550.132255517
PHUB002727 Score: 0.99	3-Methoxyrosmarinic acid-4'-glucuronide metabolite	C₂₅H₂₆O₁₄ Mono mass: 550.132255517
PHUB002728 Score: 0.99	3,4'-Dimethoxyrosmarinic acid-3'-glucuronide metabolite	C₂₆H₂₈O₁₄ Mono mass: 564.147905582
PHUB002733 Score: 0.99	4,4'-Dimethoxyrosmarinic acid-3'-glucuronide metabolite	C₂₆H₂₈O₁₄ Mono mass: 564.147905582
PHUB002734 Score: 0.99	3',4-Dimethoxyrosmarinic acid-3-glucuronide metabolite	C₂₆H₂₈O₁₄ Mono mass: 564.147905582
PHUB002446 Score: 0.985	3'-Methoxyrosmarinic acid-4'-glucuronide metabolite	C₂₅H₂₆O₁₄ Mono mass: 550.132255517
PHUB002731 Score: 0.985	3',4-Dimethoxyrosmarinic acid-4'-glucuronide metabolite	C₂₆H₂₈O₁₄ Mono mass: 564.147905582
PHUB002732 Score: 0.985	3,3'-Dimethoxy rosmarinic acid-4'-glucuronide metabolite	C₂₆H₂₈O₁₄ Mono mass: 564.147905582
PHUB002742 Score: 0.985	4,4'-Dimethoxyrosmarinic acid-3-glucuronide metabolite	C₂₆H₂₈O₁₄ Mono mass: 564.147905582
PHUB001916 Score: 0.868	caffeic acid-3'-O-glucuronide metabolite	C₁₅H₁₆O₁₀ Mono mass: 356.074346715
PHUB001432 Score: 0.863	Isoferulic acid-3'-O-glucuronide metabolite	C₁₆H₁₈O₁₀ Mono mass: 370.08999678
PHUB001434 Score: 0.863	Dihydroisoferulic acid-3'-glucuronide metabolite	C₁₆H₁₈O₁₀ Mono mass: 370.08999678
PHUB002709 Score: 0.863	Ferulic acid-3-glucuronide metabolite	C₁₆H₁₈O₁₀ Mono mass: 370.08999678
PHUB001170 Score: 0.863	Ferulic acid-4'-O-glucuronide metabolite	C₁₆H₁₈O₁₀ Mono mass: 370.08999678
PHUB001917 Score: 0.862	caffeic acid-4'-O-glucuronide metabolite	C₁₅H₁₆O₁₀ Mono mass: 356.074346715
PHUB002767 Score: 0.839	3-Methoxyphenyllactic acid-4-glucuronide metabolite	C₁₆H₂₀O₁₁ Mono mass: 388.100561464