Chemical Structure Search

Search by chemical structure

Mrv2104 03172315232D

14 14  0  0  0  0            999 V2000
    1.0721    0.6188    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7859    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859   -0.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721   -1.0315    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0721   -1.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569   -0.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569    0.2062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3582    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859    1.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569    1.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0720    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0720   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  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 — 2 of approximately 2 results

PHUB000064 Score: 1.0		Menthyl acetate 5157-89-1 precursor	C₁₂H₂₂O₂ Mono mass: 198.161979948
PHUB002812 Score: 0.875		Menthyl isovalerate 16409-46-4 precursor	C₁₅H₂₈O₂ Mono mass: 240.208930142