Chemical Structure Search

Search by chemical structure

Mrv2104 04132312282D

23 25  0  0  0  0            999 V2000
    1.3883    2.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7432    2.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9268    1.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8669    0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5771   -0.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1010   -1.2585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8111   -2.0309    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5213   -2.8033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5835   -2.3208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0387   -1.7410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6622    0.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6992    1.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3877    1.6492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9268    1.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6992    1.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6622    0.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8669    0.1510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3072   -0.1438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3877    1.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7432    2.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  5 12  2  0  0  0  0
 12 13  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  2  0  0  0  0
  4 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  2  0  0  0  0
 17 21  2  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
  2 23  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 — 5 of approximately 5 results

PHUB002863 Score: 1.0	8-Deoxylactucin 15-sulfate metabolite	C₁₅H₁₆O₇S Mono mass: 340.061674029
PHUB000116 Score: 0.806	Deoxylactucin (8-) precursor	C₁₅H₁₆O₄ Mono mass: 260.104858995
PHUB000133 Score: 0.787	Lactucin precursor	C₁₅H₁₆O₅ Mono mass: 276.099773615
PHUB002103 Score: 0.747	11β,13-dihydrolactucin precursor	C₁₅H₁₈O₅ Mono mass: 278.11542368
PHUB002104 Score: 0.747	testM	C₁₅H₁₈O₅ Mono mass: 278.11542368
PHUB000100 Score: 0.717	Achillin precursor	C₁₅H₁₈O₃ Mono mass: 246.12559444