Chemical Structure Search

Search by chemical structure

Mrv2104 02152309592D

23 26  0  0  1  0            999 V2000
    7.0755   -6.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0755   -7.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7899   -6.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7899   -7.8517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7742   -7.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2893   -6.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5044   -6.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5044   -7.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2893   -7.6947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5443   -5.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6063   -4.6182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0187   -5.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4313   -4.6182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6863   -5.4028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3543   -3.8326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0236   -3.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6893   -3.8377    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0187   -6.7128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2563   -4.6203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7812   -4.6167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4751   -3.5864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2222   -6.2178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3513   -5.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  1  0  0  0  0
 11 23  1  0  0  0  0
 12 23  1  0  0  0  0
 14 12  1  0  0  0  0
 14 13  1  0  0  0  0
 16 15  1  0  0  0  0
 11 15  1  0  0  0  0
 17 16  1  0  0  0  0
 13 11  1  0  0  0  0
 13 17  1  0  0  0  0
 12 18  2  0  0  0  0
 13 19  1  6  0  0  0
 11 20  1  6  0  0  0
 17 21  1  6  0  0  0
 23 22  1  0  0  0  0
 10 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 — 1 of approximately 1 results

PHUB002595 Score: 1.0		Ascorbigen 8075-98-7 precursor metabolite	C₁₅H₁₅NO₆ Mono mass: 305.089937207