Chemical Structure Search

Search by chemical structure

Mrv2104 02012313292D

25 24  0  0  0  0            999 V2000
    3.7202  -21.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4342  -21.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1481  -21.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8621  -21.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5761  -21.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2901  -21.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0041  -21.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7180  -21.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4320  -21.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1459  -21.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8600  -21.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5739  -21.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2879  -21.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0018  -21.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7159  -21.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4298  -21.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1438  -21.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8578  -21.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5718  -21.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2857  -21.4527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9997  -21.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7137  -21.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9997  -22.6926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8578  -20.6259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4298  -20.6259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0  0  0  0
  6  7  1  0  0  0  0
 13 14  1  0  0  0  0
  3  4  1  0  0  0  0
 14 15  2  0  0  0  0
  7  8  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  8  9  1  0  0  0  0
 17 18  1  0  0  0  0
  4  5  1  0  0  0  0
 18 19  1  0  0  0  0
  9 10  1  0  0  0  0
 19 20  1  0  0  0  0
  2  3  1  0  0  0  0
 20 21  1  0  0  0  0
 10 11  1  0  0  0  0
 21 22  1  0  0  0  0
  5  6  1  0  0  0  0
 21 23  2  0  0  0  0
 11 12  1  0  0  0  0
 18 24  1  0  0  0  0
  1  2  1  0  0  0  0
 16 25  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

PHUB002583 Score: 1.0		Persenone B 215117-09-2 precursor metabolite	C₂₁H₃₈O₄ Mono mass: 354.277009704
PHUB002582 Score: 0.949		Persenone A 215117-03-6 precursor	C₂₃H₃₈O₄ Mono mass: 378.277009704