Chemical Structure Search

Search by chemical structure

Mrv2104 05032310172D

12 13  0  0  0  0            999 V2000
   -2.6116    1.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3260    1.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3260    0.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6116    0.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8971    0.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8971    1.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1126    0.2476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6276    0.9150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1124    1.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8574    2.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4093    2.9802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0504    2.5384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  8  9  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  5  7  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 10 11  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 — 5 of approximately 5 results

PHUB002948 Score: 1.0	Indole-3-carboxaldehyde metabolite	C₉H₇NO Mono mass: 145.052763849
PHUB000783 Score: 0.825	Skatole precursor	C₉H₉N Mono mass: 131.073499294
PHUB002950 Score: 0.816	Indole-3-carboxylic acid metabolite	C₉H₇NO₂ Mono mass: 161.047678469
PHUB002949 Score: 0.769	5-Methoxyindole-3-carboxaldehyde metabolite	C₁₀H₉NO₂ Mono mass: 175.063328534
PHUB002320 Score: 0.728	Indole-3-carbinol 700-06-1 precursor metabolite	C₉H₉NO Mono mass: 147.068413914