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HMDB02269.mol
  Mrv2104 06072104292D

27 28  0  0  0  0            999 V2000
   -4.2907    0.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2907   -0.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5766   -0.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8624   -0.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8624    0.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5766    1.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0049   -0.6195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5766   -1.4455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1453    1.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4312    0.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142    1.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142    1.8585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7170    1.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4312    0.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7170    1.8585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1482    1.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8652    0.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8652   -0.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5794   -0.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2907   -0.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2907    0.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5794    1.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5794   -1.4455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0078   -0.6195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2907   -1.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2936   -1.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
  8 26  1  0  0  0  0
 24 27  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

PHUB001408 Score: 1.0	Curcumin 458-37-7 precursor metabolite	C₂₁H₂₀O₆ Mono mass: 368.125988364
PHUB001674 Score: 1.0	Demethoxycurcumin precursor	C₂₀H₁₈O₅ Mono mass: 338.11542368
PHUB001671 Score: 0.809	Bisdemethoxycurcumin precursor	C₁₉H₁₆O₄ Mono mass: 308.104858995
PHUB001410 Score: 0.729	Curcumin sulfate metabolite	C₂₁H₂₀O₉S Mono mass: 448.082803398
PHUB000607 Score: 0.723	Ferulaldehyde precursor	C₁₀H₁₀O₃ Mono mass: 178.062994182