Chemical Structure Search

Search by chemical structure

Mrv2104 10032322332D

12 12  0  0  0  0            999 V2000
   13.8031   -9.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8034  -10.0823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5180  -10.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3952  -10.7944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9826  -10.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2707   -9.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5562  -10.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8463   -9.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8412   -8.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1318  -10.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4170   -9.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7027  -10.0805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  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  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  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 — 4 of approximately 4 results

PHUB003088 Score: 1.0	6,7-epoxygeraniol metabolite	C₁₀H₁₈O₂ Mono mass: 170.13067982
PHUB003089 Score: 0.828	6,7-epoxygeranial metabolite	C₁₀H₁₆O₂ Mono mass: 168.115029755
PHUB001848 Score: 0.731	Limonene-8,9-epoxide 184488-93-5 metabolite	C₁₀H₁₆O Mono mass: 152.120115135
PHUB002627 Score: 0.731	8,9-epoxy-p-menth-1ene metabolite	C₁₀H₁₆O Mono mass: 152.120115135
PHUB001846 Score: 0.727	Limonene-1,2-epoxide metabolite	C₁₀H₁₆O Mono mass: 152.120115135