Chemical Structure Search

Search by chemical structure

Mrv2104 03092214332D

41 43  0  0  1  0            999 V2000
    0.4604    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4929    2.6895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0244    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4045    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7389    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4045    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7389    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6900    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1189   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0244    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2379    1.9049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6900    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4533    1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6900    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4533    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1189   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8334   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8334   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1189   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7229    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4045   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4045    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8334   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5479   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5479   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1189    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5479    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2379    0.5700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6900   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4045   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1189    2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7389   -0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6546    2.4883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7389    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0244    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5396    0.0045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8334   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5479   -1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1189   -1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8334    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4045    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
 10  1  1  0  0  0  0
 10  7  2  0  0  0  0
 11  2  1  1  0  0  0
 12  3  1  0  0  0  0
 12  4  2  0  0  0  0
 12  8  1  0  0  0  0
 13  5  1  0  0  0  0
 13 11  1  0  0  0  0
 14  6  1  0  0  0  0
 14 10  1  0  0  0  0
 15  7  1  0  0  0  0
 13 15  1  0  0  0  0
 16  9  1  0  0  0  0
 17 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 11 20  1  0  0  0  0
 19 21  1  0  0  0  0
 22  8  2  0  0  0  0
 23  9  1  0  0  0  0
 17 24  1  0  0  0  0
 18 25  1  0  0  0  0
 19 26  1  0  0  0  0
 27 20  2  0  0  0  0
 15 28  1  0  0  0  0
 28 20  1  0  0  0  0
 14 29  1  0  0  0  0
 21 29  1  0  0  0  0
 16 30  1  0  0  0  0
 21 30  1  0  0  0  0
 31  4  1  0  0  0  0
 32  7  1  0  0  0  0
 11 33  1  6  0  0  0
 13 34  1  1  0  0  0
 14 35  1  1  0  0  0
 15 36  1  6  0  0  0
 16 37  1  6  0  0  0
 17 38  1  1  0  0  0
 18 39  1  6  0  0  0
 19 40  1  1  0  0  0
 21 41  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 — 7 of approximately 7 results

PHUB002321 Score: 1.0	Lactuside A precursor	C₂₁H₃₀O₉ Mono mass: 426.188982546
PHUB002860 Score: 0.747	8-Deoxylactucin glucuronide metabolite	C₂₁H₂₄O₁₀ Mono mass: 436.136946973
PHUB000971 Score: 0.746	Carveol glucuronide metabolite	C₁₆H₂₄O₇ Mono mass: 328.152203113
PHUB000997 Score: 0.729	Perillic acid glucuronide metabolite	C₁₆H₂₂O₈ Mono mass: 342.131467668
PHUB002705 Score: 0.727	Perillic acid-8,9-diol glucuronide metabolite	C₁₆H₂₄O₁₀ Mono mass: 376.136946973
PHUB002631 Score: 0.726	Perillyl-beta-D-glucuronide metabolite	C₁₆H₂₄O₇ Mono mass: 328.152203113
PHUB000140 Score: 0.723	Nobilin precursor	C₂₀H₂₆O₅ Mono mass: 346.178023937