Chemical Structure Search

Search by chemical structure

Mrv2104 08242114232D

25 29  0  0  1  0            999 V2000
   -1.6741    1.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3886    0.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3886   -0.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6741   -0.5124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9596   -0.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9596    0.7250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2450   -0.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4693   -0.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4694    0.7249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2451    1.1375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1839    1.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1838    1.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4694    2.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2451    1.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2451    0.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9596   -0.9251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6741   -1.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5003   -0.6242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0145   -1.0877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6995    0.1798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1839    0.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8982    1.5500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3107    2.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1357    2.2645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6127    1.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 11  1  6  0  0  0
 10 14  1  0  0  0  0
 10 15  1  1  0  0  0
  5 16  1  1  0  0  0
  4 17  1  1  0  0  0
  3 18  1  0  0  0  0
 18 19  2  0  0  0  0
  6 20  1  6  0  0  0
 18 20  1  6  0  0  0
  9 21  1  0  0  0  0
 12 22  1  0  0  0  0
 22 21  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
 22 25  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 — 2 of approximately 2 results

PHUB002057 Score: 1.0		20-nor-cofaryloside I precursor	C₂₀H₃₀O₄ Mono mass: 334.214409446
PHUB002812 Score: 0.757		Menthyl isovalerate 16409-46-4 precursor	C₁₅H₂₈O₂ Mono mass: 240.208930142