Chemical Structure Search

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ChEBI
  Mrv2104 06072104312D

14 14  0  0  0  0            999 V2000
   15.2930  -16.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5786  -16.9965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2930  -15.7590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8641  -16.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1496  -16.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4351  -16.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0075  -16.9965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4351  -15.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1496  -15.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8641  -15.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5785  -17.8215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7205  -16.9965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7205  -15.3464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7205  -17.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  7  1  0  0  0  0
  8  6  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 10  4  1  0  0  0  0
  2 11  1  0  0  0  0
  6 12  1  0  0  0  0
  8 13  1  0  0  0  0
 12 14  1  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 — 12 of approximately 12 results

PHUB001585 Score: 1.0	Vanillylmandelic acid 55-10-7 metabolite	C₉H₁₀O₅ Mono mass: 198.052823422
PHUB001981 Score: 0.83	3-hydroxymandelic acid 17119-15-2 metabolite	C₈H₈O₄ Mono mass: 168.042258738
PHUB000617 Score: 0.818	Homovanillic acid 306-08-1 precursor metabolite	C₉H₁₀O₄ Mono mass: 182.057908802
PHUB001920 Score: 0.818	3'-Methoxy-4'-hydroxyphenylacetic acid metabolite	C₉H₁₀O₄ Mono mass: 182.057908802
PHUB000618 Score: 0.809	Homoveratric acid metabolite	C₁₀H₁₂O₄ Mono mass: 196.073558866
PHUB002805 Score: 0.795	3’-hydroxy-4’-methoxyphenylacetic acid metabolite	C₉H₁₀O₄ Mono mass: 182.057908802
PHUB001584 Score: 0.75	4-Hydroxymandelic acid 1198-84-1 metabolite	C₈H₈O₄ Mono mass: 168.042258738
PHUB002138 Score: 0.75	3'-Methoxyphenylacetic acid metabolite	C₉H₁₀O₃ Mono mass: 166.062994182
PHUB001332 Score: 0.74	3-(3'-Methoxy-4'-hydroxyphenyl)hydracrylic acid metabolite	C₁₀H₁₂O₅ Mono mass: 212.068473486
PHUB001669 Score: 0.727	3,4-Dihydroxyphenylglycol precursor	C₈H₁₀O₄ Mono mass: 170.057908802
PHUB002764 Score: 0.718	3-Methoxy,4-hydroxyphenyllactic acid metabolite	C₁₀H₁₂O₅ Mono mass: 212.068473486
PHUB000527 Score: 0.716	3',4'-Dihydroxyphenylacetic acid 102-32-9 precursor metabolite	C₈H₈O₄ Mono mass: 168.042258738
PHUB001069 Score: 0.712	3-(3'-Hydroxy-4'-methoxyphenyl)hydracrylic acid metabolite	C₁₀H₁₂O₅ Mono mass: 212.068473486