Chemical Structure Search

Search by chemical structure

129849919
  Mrv2104 05022309262D

70 70  0  0  0  0            999 V2000
    2.0929   -4.9006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -4.9006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929   -6.5506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    2.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8088    2.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8088    3.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    3.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    4.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2378    4.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2378    5.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -2.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9523    6.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -2.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9523    7.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -3.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -4.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -4.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -5.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -5.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -6.1381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -6.1381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -6.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9195    2.5927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5906    2.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2693    0.8063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5981    1.3758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9838    2.0438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3126    2.6134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2049    1.3551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8761    0.7856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6339    3.8302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3052    3.2607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5548   -0.4311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8837    0.1383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6983    3.2814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0271    3.8509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4904    0.1176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1617   -0.4518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3484    5.0677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0196    4.4982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8403   -1.6686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1691   -1.0991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4127    4.5189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7416    5.0884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7760   -1.1198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4472   -1.6893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0629    6.3052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7341    5.7357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1259   -2.9062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4546   -2.3366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1273    5.7564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4561    6.3259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0615   -2.3574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7327   -2.9269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4638    7.0621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9523    7.5736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4408    7.0621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6795   -3.9188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -3.8198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6795   -6.3938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -7.0621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -5.1563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3939   -5.1563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929   -7.0621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1 68  1  0  0  0  0
  2 25  1  0  0  0  0
  2 69  1  0  0  0  0
  3 26  1  0  0  0  0
  3 70  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5  7  1  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6  8  1  0  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7  9  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8 10  1  0  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
  9 11  1  0  0  0  0
  9 39  1  0  0  0  0
  9 40  1  0  0  0  0
 10 12  1  0  0  0  0
 10 41  1  0  0  0  0
 10 42  1  0  0  0  0
 11 13  1  0  0  0  0
 11 43  1  0  0  0  0
 11 44  1  0  0  0  0
 12 14  1  0  0  0  0
 12 45  1  0  0  0  0
 12 46  1  0  0  0  0
 13 15  1  0  0  0  0
 13 47  1  0  0  0  0
 13 48  1  0  0  0  0
 14 16  1  0  0  0  0
 14 49  1  0  0  0  0
 14 50  1  0  0  0  0
 15 17  1  0  0  0  0
 15 51  1  0  0  0  0
 15 52  1  0  0  0  0
 16 18  1  0  0  0  0
 16 53  1  0  0  0  0
 16 54  1  0  0  0  0
 17 19  1  0  0  0  0
 17 55  1  0  0  0  0
 17 56  1  0  0  0  0
 18 20  1  0  0  0  0
 18 57  1  0  0  0  0
 18 58  1  0  0  0  0
 19 21  1  0  0  0  0
 19 59  1  0  0  0  0
 19 60  1  0  0  0  0
 20 61  1  0  0  0  0
 20 62  1  0  0  0  0
 20 63  1  0  0  0  0
 21 22  2  3  0  0  0
 21 64  1  0  0  0  0
 22 23  1  0  0  0  0
 22 65  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  2  0  0  0  0
 27 66  1  0  0  0  0
 28 67  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 — 3 of approximately 3 results

PHUB002894 Score: 1.0	5-(2-Hydroxynonadecyl)-resorcinol metabolite	C₂₅H₄₂O₃ Mono mass: 390.31339520
PHUB002919 Score: 0.721	5-Heptadecadienylresorcinol precursor	C₂₃H₃₆O₂ Mono mass: 344.271530387
PHUB002920 Score: 0.705	5-Heptadecatrienylresorcinol precursor	C₂₃H₃₄O₂ Mono mass: 342.255880323