Chemical Structure Search

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Piperonal
  Mrv2104 06072104312D

12 13  0  0  0  0            999 V2000
    2.6868   -0.6936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6868    0.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3254   -0.4423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4674   -0.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4674    0.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1819   -0.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2053   -0.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1819    0.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8964   -0.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8964    0.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6109   -0.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6109   -1.3663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  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

PHUB001687 Score: 1.0	Piperonal precursor	C₈H₆O₃ Mono mass: 150.031694053
PHUB000645 Score: 0.795	Vanillin 121-33-5 precursor	C₈H₈O₃ Mono mass: 152.047344118
PHUB001998 Score: 0.767	isovanillin 621-59-0 metabolite	C₈H₈O₃ Mono mass: 152.047344118
PHUB000644 Score: 0.744	Syringaldehyde 134-96-3 precursor	C₉H₁₀O₄ Mono mass: 182.057908802
PHUB001706 Score: 0.733	Safrole precursor metabolite	C₁₀H₁₀O₂ Mono mass: 162.068079562