Chemical Structure Search

Search by chemical structure

Mrv2104 03132314542D

11 12  0  0  0  0            999 V2000
   -1.0658   -0.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4000   -1.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6535   -0.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8180    1.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4133    0.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4277   -1.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8343   -0.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6594    0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8140   -0.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4074    0.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6594   -0.3467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2  1  1  0  0  0  0
  5  4  2  0  0  0  0
  6  7  1  0  0  0  0
  7  5  1  0  0  0  0
  5 10  1  0  0  0  0
  9  2  1  0  0  0  0
 11  7  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
 10  9  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

PHUB002707 Score: 1.0		Pinocarvone 30460-92-5 precursor	C₁₀H₁₄O Mono mass: 150.104465071
PHUB003061 Score: 0.75		Isopulegone 29606-79-9 metabolite	C₁₀H₁₆O Mono mass: 152.120115135