Chemical Structure Search

Search by chemical structure

Mrv2104 02272314372D

23 23  0  0  0  0            999 V2000
   -0.7589    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4734    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4734   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7589   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0444   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0444    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6700    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3845    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0989    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8525    0.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6063    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0558    1.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7589    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7589   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4733   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4733   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1878   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7589   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1878    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9023    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6168    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3313    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6168    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  1 13  1  0  0  0  0
 10 11  1  0  0  0  0
  2 19  1  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
 21 23  1  0  0  0  0
  8  9  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 — 4 of approximately 4 results

PHUB002482 Score: 1.0	Capillartemisin A 85819-52-9 precursor metabolite	C₁₉H₂₄O₄ Mono mass: 316.167459253
PHUB002647 Score: 0.969	Artepillin C precursor	C₁₉H₂₄O₃ Mono mass: 300.172544633
PHUB002481 Score: 0.958	Drupanin precursor	C₁₄H₁₆O₃ Mono mass: 232.109944375
PHUB002504 Score: 0.713	desmethylxanthohumol 115063-39-3 precursor	C₂₀H₂₀O₅ Mono mass: 340.131073744