Chemical Structure Search

Search by chemical structure

Mrv2104 06072104292D

12 12  0  0  0  0            999 V2000
    9.0507   -5.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0507   -6.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3363   -4.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3363   -6.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6218   -5.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6218   -6.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3363   -4.0728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0508   -3.6603    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.7652   -4.0728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4633   -2.9458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6382   -2.9458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3363   -7.3728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  3  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
  8 11  2  0  0  0  0
  4 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 — 6 of approximately 6 results

PHUB001310 Score: 1.0	Hydroquinone sulfate metabolite	C₆H₆O₅S Mono mass: 189.993594467
PHUB003024 Score: 0.842	Resorcinol sulfate metabolite	C₆H₆O₅S Mono mass: 189.993594467
PHUB001352 Score: 0.828	Catechol-2-sulfate metabolite	C₆H₆O₅S Mono mass: 189.993594467
PHUB001416 Score: 0.787	Pyrogallol-2-O-sulfate metabolite	C₆H₆O₆S Mono mass: 205.988509087
PHUB002268 Score: 0.787	Pyrogallol 2-O-sulfate metabolite	C₆H₆O₆S Mono mass: 205.988509087
PHUB002395 Score: 0.758	2-aminophenol sulfate 40712-56-9 metabolite	C₆H₇NO₄S Mono mass: 189.009578883
PHUB001967 Score: 0.738	Pyrogallol 1-O-sulfate metabolite	C₆H₆O₆S Mono mass: 205.988509087