Chemical Structure Search

Search by chemical structure

ChEBI
  Mrv2104 06072104302D

13 14  0  0  1  0            999 V2000
    6.4233   -1.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1432   -2.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1325   -3.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4276   -3.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7352   -3.1159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0197   -3.5212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2998   -3.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2998   -2.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0259   -1.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1220   -0.6530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4233   -1.8876    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7413   -2.3015    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7413   -1.4766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  0  0  0  0
 11  1  1  6  0  0  0
 12  5  1  0  0  0  0
  6  5  1  0  0  0  0
  4  5  1  0  0  0  0
 11 12  1  0  0  0  0
 12  9  1  0  0  0  0
  7  6  1  0  0  0  0
  2 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8  7  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
 12 13  1  1  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 — 1 of approximately 1 results

PHUB001467 Score: 1.0		lupinine 486-70-4 precursor	C₁₀H₁₉NO Mono mass: 169.146664236