Chemical Structure Search

Search by chemical structure

Mrv2104 06072104342D

31 32  0  0  0  0            999 V2000
 9966.5252 9973.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9969.3741 9972.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9970.0880 9971.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9970.8017 9972.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9971.5155 9971.8950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9972.2289 9972.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9972.9422 9971.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9973.6577 9972.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9974.3710 9971.8950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9975.0865 9972.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9975.7999 9971.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9976.5132 9972.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9977.2287 9971.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9977.9420 9972.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9977.2287 9971.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9974.3710 9971.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9971.5155 9971.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9969.3741 9971.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9965.0978 9972.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9965.0978 9970.6524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9966.5252 9969.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9967.9486 9972.3031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9967.9486 9970.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9968.6611 9971.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9968.6611 9971.8917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9967.2367 9971.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9966.5243 9972.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9965.8118 9971.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9965.8118 9971.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9966.5242 9970.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9967.2367 9971.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 22 25  1  0  0  0  0
 25 18  1  1  0  0  0
 25  2  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 28 19  1  0  0  0  0
 29 20  1  0  0  0  0
 30 21  1  0  0  0  0
  1 27  1  0  0  0  0
 22 26  1  0  0  0  0
 31 23  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 — 3 of approximately 3 results

PHUB001872 Score: 1.0	alpha-Tocopherol 59-02-9 precursor	C₂₉H₅₀O₂ Mono mass: 430.38108085
PHUB001883 Score: 0.967	gamma-Tocopherol 54-28-4 precursor	C₂₈H₄₈O₂ Mono mass: 416.365430786
PHUB002394 Score: 0.81	2,6-dimethyl-2-(2-hydroxyethyl)-3,4-dihydro-2H-1-benzopyran metabolite	C₁₃H₁₈O₂ Mono mass: 206.13067982