Chemical Structure Search

Search by chemical structure

Absinthin
  Mrv2104 06072104192D

36 42  0  0  1  0            999 V2000
    5.4372   -2.2926    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6218   -1.4885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9511   -2.9381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3654   -1.1312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7761   -2.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2911   -2.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1083   -1.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6956   -3.7225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3625   -4.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0304   -3.7237    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6156   -2.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2920   -1.6068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9139   -1.0646    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9937   -2.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2860   -2.4840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4703   -1.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5423   -2.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7994   -2.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9565   -1.0345    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1315   -1.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6164   -1.6782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4308   -3.6586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6190   -3.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2286   -3.0785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2604   -4.5481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3618   -5.0330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4950   -3.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7343   -0.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5671   -0.2985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8592   -0.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -4.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9835   -3.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7514   -0.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2464   -1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4664   -2.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0264   -0.2750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  3  1  0  0  0  0
  5  3  1  0  0  0  0
  9  8  1  0  0  0  0
 10  5  1  0  0  0  0
 10  9  1  0  0  0  0
 11  1  1  0  0  0  0
  2  1  1  0  0  0  0
 13  2  1  0  0  0  0
 13 12  1  0  0  0  0
 14 11  1  0  0  0  0
 12 11  1  0  0  0  0
 15 14  2  0  0  0  0
 16 12  1  0  0  0  0
 17 15  1  0  0  0  0
 16 15  1  0  0  0  0
 19 16  1  0  0  0  0
 21 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 17  1  0  0  0  0
 18 17  1  0  0  0  0
 23 22  1  0  0  0  0
 24 18  1  0  0  0  0
 24 23  1  0  0  0  0
 25 23  2  0  0  0  0
 26  9  2  0  0  0  0
 24 27  1  1  0  0  0
 19 28  1  1  0  0  0
 19 29  1  6  0  0  0
  4 30  1  6  0  0  0
 10 31  1  6  0  0  0
 32 14  1  0  0  0  0
 13 33  1  1  0  0  0
  1 34  1  1  0  0  0
 35 34  1  0  0  0  0
  4 36  1  1  0  0  0
 34 33  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 — 4 of approximately 4 results

PHUB000099 Score: 1.0	Absinthin precursor	C₃₀H₄₀O₆ Mono mass: 496.282489008
PHUB000140 Score: 0.782	Nobilin precursor	C₂₀H₂₆O₅ Mono mass: 346.178023937
PHUB000127 Score: 0.74	Heliangin precursor	C₂₀H₂₆O₆ Mono mass: 362.172938557
PHUB000137 Score: 0.715	Matricin 29041-35-8 precursor	C₁₇H₂₂O₅ Mono mass: 306.146723808