Chemical Structure Search

Search by chemical structure

3-(3&apos;-Hydroxy-4&apos;-methoxyphenyl)hydracrylic acid
  Mrv2104 06072104282D

15 15  0  0  0  0            999 V2000
   -1.0607   -1.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7752   -0.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7752   -0.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0607    0.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3462   -0.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3462   -0.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3682    0.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0827   -0.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7972    0.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5116   -0.1355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7972    1.1020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3682    1.1020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4897   -1.3730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4897    0.2770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2042   -0.9605    0.0000 C   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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
  9 10  2  0  0  0  0
  7 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
 13 15  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 — 16 of approximately 16 results

PHUB001069 Score: 1.0	3-(3'-Hydroxy-4'-methoxyphenyl)hydracrylic acid metabolite	C₁₀H₁₂O₅ Mono mass: 212.068473486
PHUB001332 Score: 0.968	3-(3'-Methoxy-4'-hydroxyphenyl)hydracrylic acid metabolite	C₁₀H₁₂O₅ Mono mass: 212.068473486
PHUB001331 Score: 0.856	3-(3'-Hydroxyphenyl)hydracrylic acid 3247-75-4 metabolite	C₉H₁₀O₄ Mono mass: 182.057908802
PHUB001433 Score: 0.833	Dihydroisoferulic acid metabolite	C₁₀H₁₂O₄ Mono mass: 196.073558866
PHUB002140 Score: 0.833	3-(3'-hydroxy-4'-methoxyphenyl)propanoic acid metabolite	C₁₀H₁₂O₄ Mono mass: 196.073558866
PHUB001168 Score: 0.815	Dihydroferulic acid 1135-23-5 metabolite	C₁₀H₁₂O₄ Mono mass: 196.073558866
PHUB002451 Score: 0.806	3',4'-Dimethoxyphenylpropanoic acid metabolite	C₁₁H₁₄O₄ Mono mass: 210.089208931
PHUB002765 Score: 0.806	4-Methoxy,3-hydroxyphenyllactic acid metabolite	C₁₀H₁₂O₅ Mono mass: 212.068473486
PHUB002764 Score: 0.79	3-Methoxy,4-hydroxyphenyllactic acid metabolite	C₁₀H₁₂O₅ Mono mass: 212.068473486
PHUB000604 Score: 0.756	Dihydrocaffeic acid 1078-61-1 precursor metabolite	C₉H₁₀O₄ Mono mass: 182.057908802
PHUB001046 Score: 0.756	3-(3',4'-Dihydroxyphenyl)propionic acid metabolite	C₉H₁₀O₄ Mono mass: 182.057908802
PHUB001153 Score: 0.755	3-(4'-Hydroxy-3'-methoxyphenyl)pyruvic acid 1081-71-6 metabolite	C₁₀H₁₀O₅ Mono mass: 210.052823422
PHUB001982 Score: 0.745	2-hydroxy-3-(3',4'-dihydroxyphenyl)propanoic acid 23028-17-3 metabolite	C₉H₁₀O₅ Mono mass: 198.052823422
PHUB002763 Score: 0.745	3,4-dihydroxyphenyllactic acid metabolite	C₉H₁₀O₅ Mono mass: 198.052823422
PHUB001589 Score: 0.739	3-(3'-Methoxyphenyl)propionic acid 1798-09-0 metabolite	C₁₀H₁₂O₃ Mono mass: 180.078644246
PHUB001585 Score: 0.712	Vanillylmandelic acid 55-10-7 metabolite	C₉H₁₀O₅ Mono mass: 198.052823422
PHUB001590 Score: 0.711	3-(4'-Methoxyphenyl)propionic acid 1929-29-9 metabolite	C₁₀H₁₂O₃ Mono mass: 180.078644246
PHUB001047 Score: 0.7	3-(3'-Hydroxyphenyl)propionic acid 621-54-5 metabolite	C₉H₁₀O₃ Mono mass: 166.062994182
PHUB001593 Score: 0.7	3-(Phenyl)hydracrylic acid 3480-87-3 metabolite	C₉H₁₀O₃ Mono mass: 166.062994182