Chemical Structure Search

Search by chemical structure

Demissine
  Mrv2104 06072104272D

71 80  0  0  1  0            999 V2000
   19.7889   -2.9109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0180   -3.7035    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.7937   -3.9841    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.5214   -3.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2220   -4.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1948   -4.8557    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.8953   -5.2914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4671   -5.2444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7666   -4.8087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9740   -5.0376    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.4674   -5.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6916   -5.4082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.9640   -5.7970    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.9368   -6.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2091   -7.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5087   -6.5745    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7810   -6.9633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0805   -6.5276    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.1076   -5.7030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8353   -5.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5358   -5.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.5629   -4.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2634   -5.3612    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.2906   -4.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0182   -4.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7188   -4.5836    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.8319   -3.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5113   -4.3546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3529   -6.9163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6523   -6.4805    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6795   -5.6560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9789   -5.2202    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0061   -4.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7337   -4.0068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2513   -5.6089    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5507   -5.1732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8231   -5.5620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7960   -6.3865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0683   -6.7753    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0412   -7.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3136   -7.9887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3678   -6.3395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6402   -6.7283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3949   -5.5150    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6944   -5.0792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9668   -5.4680    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9396   -6.2926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2120   -6.6814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5114   -6.2455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7838   -6.6343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5386   -5.4210    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8381   -4.9853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   -5.0322    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2934   -4.2077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1226   -5.1262    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1497   -4.3016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4492   -3.8659    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4763   -3.0414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7758   -2.6056    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8029   -1.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5306   -1.3922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0482   -2.9943    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3476   -2.5585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0210   -3.8189    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2038   -3.7057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7216   -4.2546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2149   -4.9058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2241   -6.4336    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4965   -6.8223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9247   -6.8693    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8975   -7.6938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3  9  1  6  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 13 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 12 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
  2 28  1  0  0  0  0
 28 10  1  1  0  0  0
 18 29  1  1  0  0  0
 30 29  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  1  0  0  0
 37 36  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  6  0  0  0
 40 41  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  1  0  0  0
 42 44  1  0  0  0  0
 44 45  1  6  0  0  0
 46 45  1  6  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  1  0  0  0
 49 51  1  0  0  0  0
 51 52  1  6  0  0  0
 51 53  1  0  0  0  0
 46 53  1  0  0  0  0
 53 54  1  1  0  0  0
 44 55  1  0  0  0  0
 37 55  1  0  0  0  0
 55 56  1  1  0  0  0
 57 56  1  1  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  1  0  0  0
 60 61  1  0  0  0  0
 59 62  1  0  0  0  0
 62 63  1  6  0  0  0
 62 64  1  0  0  0  0
 64 65  1  1  0  0  0
 64 66  1  0  0  0  0
 57 66  1  0  0  0  0
 66 67  1  6  0  0  0
 35 68  1  0  0  0  0
 68 69  1  1  0  0  0
 68 70  1  0  0  0  0
 30 70  1  0  0  0  0
 70 71  1  6  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

PHUB000849 Score: 1.0	Demissine precursor	C₅₀H₈₃NO₂₀ Mono mass: 1017.550844077
PHUB000846 Score: 0.779	Chaconine (alpha-) precursor metabolite	C₄₅H₇₃NO₁₄ Mono mass: 851.503106035
PHUB000852 Score: 0.779	Solanine (alpha-) 20562-02-1 precursor metabolite	C₄₅H₇₃NO₁₅ Mono mass: 867.498020655
PHUB001463 Score: 0.779	alpha-Chaconine 20562-03-2 precursor	C₄₅H₇₃NO₁₄ Mono mass: 851.503106035
PHUB000856 Score: 0.753	Tomatine 17406-45-0 precursor	C₅₀H₈₃NO₂₁ Mono mass: 1033.545758697