Chemical Structure Search

Search by chemical structure

Mrv2104 06072104342D

15 15  0  0  0  0            999 V2000
   -0.8928    0.3222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5602   -0.1627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3053   -0.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4803   -0.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2254   -0.1627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5591    0.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3448    0.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9579   -0.4598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5164    0.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7307    0.8991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1722   -0.4598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1176    1.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2892    2.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3238    2.8102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0738    2.5131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  2  7  1  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  7  9  2  0  0  0  0
  7  8  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  6 11  2  0  0  0  0
  6 10  1  0  0  0  0
 10 12  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 — 2 of approximately 2 results

PHUB001894 Score: 1.0		(5-carboxylic acid-2-furoyl)glycine metabolite	C₈H₇NO₆ Mono mass: 213.027336949
PHUB002401 Score: 0.79		N-(2-furoyl)glycine 5657-19-2 precursor metabolite	C₇H₇NO₄ Mono mass: 169.037507709