Chemical Structure Search

Search by chemical structure

Mrv2104 06072104292D

13 13  0  0  0  0            999 V2000
10000.346510000.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.0613 9999.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.776110000.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.4888 9999.9804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.776110001.2163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.346510001.2163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.491110000.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6337 9999.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.919210000.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2047 9999.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2046 9999.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9191 9998.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6337 9999.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 10  7  1  0  0  0  0
  1  8  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 — 12 of approximately 12 results

PHUB001331 Score: 1.0	3-(3'-Hydroxyphenyl)hydracrylic acid 3247-75-4 metabolite	C₉H₁₀O₄ Mono mass: 182.057908802
PHUB001069 Score: 0.856	3-(3'-Hydroxy-4'-methoxyphenyl)hydracrylic acid metabolite	C₁₀H₁₂O₅ Mono mass: 212.068473486
PHUB001332 Score: 0.828	3-(3'-Methoxy-4'-hydroxyphenyl)hydracrylic acid metabolite	C₁₀H₁₂O₅ Mono mass: 212.068473486
PHUB001047 Score: 0.818	3-(3'-Hydroxyphenyl)propionic acid 621-54-5 metabolite	C₉H₁₀O₃ Mono mass: 166.062994182
PHUB001593 Score: 0.818	3-(Phenyl)hydracrylic acid 3480-87-3 metabolite	C₉H₁₀O₃ Mono mass: 166.062994182
PHUB001381 Score: 0.788	3-(3,5-Dihydroxyphenyl)propanoic acid 26539-01-5 metabolite	C₉H₁₀O₄ Mono mass: 182.057908802
PHUB000604 Score: 0.768	Dihydrocaffeic acid 1078-61-1 precursor metabolite	C₉H₁₀O₄ Mono mass: 182.057908802
PHUB001046 Score: 0.768	3-(3',4'-Dihydroxyphenyl)propionic acid metabolite	C₉H₁₀O₄ Mono mass: 182.057908802
PHUB001589 Score: 0.75	3-(3'-Methoxyphenyl)propionic acid 1798-09-0 metabolite	C₁₀H₁₂O₃ Mono mass: 180.078644246
PHUB001982 Score: 0.736	2-hydroxy-3-(3',4'-dihydroxyphenyl)propanoic acid 23028-17-3 metabolite	C₉H₁₀O₅ Mono mass: 198.052823422
PHUB002763 Score: 0.736	3,4-dihydroxyphenyllactic acid metabolite	C₉H₁₀O₅ Mono mass: 198.052823422
PHUB002801 Score: 0.713	3-(phenyl)hydracrylic acid-3′-sulfate metabolite	C₉H₁₀O₇S Mono mass: 262.014723836
PHUB001433 Score: 0.708	Dihydroisoferulic acid metabolite	C₁₀H₁₂O₄ Mono mass: 196.073558866
PHUB002140 Score: 0.708	3-(3'-hydroxy-4'-methoxyphenyl)propanoic acid metabolite	C₁₀H₁₂O₄ Mono mass: 196.073558866
PHUB000605 Score: 0.7	Phloretic acid 501-97-3 precursor metabolite	C₉H₁₀O₃ Mono mass: 166.062994182
PHUB001177 Score: 0.7	4-Hydroxyphenylpropionic acid 501-97-3 metabolite	C₉H₁₀O₃ Mono mass: 166.062994182