Chemical Structure Search

Search by chemical structure

Mrv2104 10222109012D

14 14  0  0  0  0            999 V2000
    1.0717    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4863    1.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  2  0  0  0  0
 12 13  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 — 26 of approximately 26 results

PHUB001433 Score: 1.0	Dihydroisoferulic acid metabolite	C₁₀H₁₂O₄ Mono mass: 196.073558866
PHUB002140 Score: 1.0	3-(3'-hydroxy-4'-methoxyphenyl)propanoic acid metabolite	C₁₀H₁₂O₄ Mono mass: 196.073558866
PHUB001168 Score: 0.974	Dihydroferulic acid 1135-23-5 metabolite	C₁₀H₁₂O₄ Mono mass: 196.073558866
PHUB002451 Score: 0.962	3',4'-Dimethoxyphenylpropanoic acid metabolite	C₁₁H₁₄O₄ Mono mass: 210.089208931
PHUB000604 Score: 0.907	Dihydrocaffeic acid 1078-61-1 precursor metabolite	C₉H₁₀O₄ Mono mass: 182.057908802
PHUB001046 Score: 0.907	3-(3',4'-Dihydroxyphenyl)propionic acid metabolite	C₉H₁₀O₄ Mono mass: 182.057908802
PHUB001589 Score: 0.883	3-(3'-Methoxyphenyl)propionic acid 1798-09-0 metabolite	C₁₀H₁₂O₃ Mono mass: 180.078644246
PHUB002765 Score: 0.862	4-Methoxy,3-hydroxyphenyllactic acid metabolite	C₁₀H₁₂O₅ Mono mass: 212.068473486
PHUB001590 Score: 0.853	3-(4'-Methoxyphenyl)propionic acid 1929-29-9 metabolite	C₁₀H₁₂O₃ Mono mass: 180.078644246
PHUB001153 Score: 0.843	3-(4'-Hydroxy-3'-methoxyphenyl)pyruvic acid 1081-71-6 metabolite	C₁₀H₁₀O₅ Mono mass: 210.052823422
PHUB002764 Score: 0.843	3-Methoxy,4-hydroxyphenyllactic acid metabolite	C₁₀H₁₂O₅ Mono mass: 212.068473486
PHUB001047 Score: 0.84	3-(3'-Hydroxyphenyl)propionic acid 621-54-5 metabolite	C₉H₁₀O₃ Mono mass: 166.062994182
PHUB001069 Score: 0.833	3-(3'-Hydroxy-4'-methoxyphenyl)hydracrylic acid metabolite	C₁₀H₁₂O₅ Mono mass: 212.068473486
PHUB001381 Score: 0.808	3-(3,5-Dihydroxyphenyl)propanoic acid 26539-01-5 metabolite	C₉H₁₀O₄ Mono mass: 182.057908802
PHUB001332 Score: 0.806	3-(3'-Methoxy-4'-hydroxyphenyl)hydracrylic acid metabolite	C₁₀H₁₂O₅ Mono mass: 212.068473486
PHUB001982 Score: 0.793	2-hydroxy-3-(3',4'-dihydroxyphenyl)propanoic acid 23028-17-3 metabolite	C₉H₁₀O₅ Mono mass: 198.052823422
PHUB002763 Score: 0.793	3,4-dihydroxyphenyllactic acid metabolite	C₉H₁₀O₅ Mono mass: 198.052823422
PHUB000605 Score: 0.787	Phloretic acid 501-97-3 precursor metabolite	C₉H₁₀O₃ Mono mass: 166.062994182
PHUB001177 Score: 0.787	4-Hydroxyphenylpropionic acid 501-97-3 metabolite	C₉H₁₀O₃ Mono mass: 166.062994182
PHUB002608 Score: 0.75	Dihydrocaffeoyl-glycerol metabolite	C₁₄H₂₀O₄ Mono mass: 252.136159124
PHUB000627 Score: 0.73	Paradol ([6]-) precursor	C₁₇H₂₆O₃ Mono mass: 278.188194697
PHUB001148 Score: 0.728	5,5'-Dihydroferulic acid metabolite	C₂₀H₂₂O₈ Mono mass: 390.131467668
PHUB002805 Score: 0.726	3’-hydroxy-4’-methoxyphenylacetic acid metabolite	C₉H₁₀O₄ Mono mass: 182.057908802
PHUB000617 Score: 0.709	Homovanillic acid 306-08-1 precursor metabolite	C₉H₁₀O₄ Mono mass: 182.057908802
PHUB001061 Score: 0.709	5-(3',4'-dihydroxyphenyl)valeric acid metabolite	C₁₁H₁₄O₄ Mono mass: 210.089208931
PHUB001920 Score: 0.709	3'-Methoxy-4'-hydroxyphenylacetic acid metabolite	C₉H₁₀O₄ Mono mass: 182.057908802
PHUB001331 Score: 0.708	3-(3'-Hydroxyphenyl)hydracrylic acid 3247-75-4 metabolite	C₉H₁₀O₄ Mono mass: 182.057908802
PHUB002274 Score: 0.707	hexahydrocurcumin metabolite	C₂₁H₂₆O₆ Mono mass: 374.172938557
PHUB002781 Score: 0.704	4-Hydroxy-5-(3'-hydroxy- 4'-methoxyphenyl)valeric acid metabolite	C₁₂H₁₆O₅ Mono mass: 240.099773615
PHUB002783 Score: 0.704	4-Hydroxy-5-(4'-hydroxy- 3'-methoxyphenyl)valeric acid metabolite	C₁₂H₁₆O₅ Mono mass: 240.099773615
PHUB000618 Score: 0.701	Homoveratric acid metabolite	C₁₀H₁₂O₄ Mono mass: 196.073558866