Chemical Structure Search

Search by chemical structure

45040447
  Mrv2104 01102319042D

21 20  0  0  1  0            999 V2000
    0.7875   -3.2159    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9309    1.3216    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6454    0.0841    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5019   -3.6284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0744    2.5591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599    3.7967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2165    0.0841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9309    2.9717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5019   -1.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5019   -1.9783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2165   -0.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7875   -2.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6454    2.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6454    1.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9309    0.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0730   -3.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599    2.9717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7734    0.3399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4880    2.7160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9309    3.4832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5174    2.8150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1 12  1  0  0  0  0
  1 16  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 15  2  0  0  0  0
  5 17  1  0  0  0  0
  5 21  1  0  0  0  0
  6 17  2  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  8 13  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  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

PHUB002864 Score: 1.0		Sulforaphane-cysteine 364083-21-6 metabolite	C₉H₁₈N₂O₃S₃ Mono mass: 298.04795597
PHUB001901 Score: 0.769		Sulforaphane-N-acetyl-L-cysteine metabolite	C₁₁H₂₀N₂O₄S₃ Mono mass: 340.058520654