Chemical Structure Search

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Mrv2104 06072104242D          
 
 12 12  0  0  0  0            999 V2000
   14.6375  -10.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6375  -10.8650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3542  -11.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0668  -10.8650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0668  -10.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3542   -9.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3552   -8.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0708   -8.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6407   -8.3892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7778   -9.6301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3552  -12.1044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6407  -12.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  2  0  0  0  0
  6  7  1  0  0  0  0
  1  2  1  0  0  0  0
  7  8  1  0  0  0  0
  2  3  2  0  0  0  0
  7  9  2  0  0  0  0
  3  4  1  0  0  0  0
  5 10  1  0  0  0  0
  4  5  2  0  0  0  0
  3 11  1  0  0  0  0
  5  6  1  0  0  0  0
 11 12  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 — 5 of approximately 5 results

PHUB000626 Score: 1.0	Paeonol precursor	C₉H₁₀O₃ Mono mass: 166.062994182
PHUB002546 Score: 0.757	Iriflophenone 52591-10-3 precursor	C₁₃H₁₀O₅ Mono mass: 246.052823422
PHUB001258 Score: 0.75	2-Hydroxy-4-methoxybenzoic acid metabolite	C₈H₈O₄ Mono mass: 168.042258738
PHUB001286 Score: 0.75	Phloroglucinaldehyde 487-70-7 metabolite	C₇H₆O₄ Mono mass: 154.026608673
PHUB000567 Score: 0.719	Anisaldehyde (p-) precursor	C₈H₈O₂ Mono mass: 136.052429498
PHUB001268 Score: 0.719	4-Methoxybenzaldehyde metabolite	C₈H₈O₂ Mono mass: 136.052429498