Chemical Structure Search

Search by chemical structure

Mrv2104 10032321002D

24 25  0  0  0  0            999 V2000
   10.8864  -14.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7114  -14.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5364  -14.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7127  -15.0482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7100  -13.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9949  -12.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9935  -12.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7073  -11.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7060  -10.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4198  -10.5096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4184   -9.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7033   -9.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7019   -8.4482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4157   -8.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1308   -8.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8446   -8.0322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1322   -9.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8473   -9.6822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4143   -7.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1281   -6.7959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6992   -6.7982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4225  -12.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4238  -12.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1390  -13.3959    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
  5  6  1  0  0  0  0
  5 23  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 22  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  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 — 20 of approximately 20 results

PHUB003079 Score: 1.0	Menthol-7-glucuronide metabolite	C₁₆H₂₈O₇ Mono mass: 332.183503242
PHUB003081 Score: 1.0	8-Hydroxymenthol-7-glucuronide metabolite	C₁₆H₂₈O₈ Mono mass: 348.178417862
PHUB003082 Score: 1.0	7-Hydroxymenthol-8-glucuronide metabolite	C₁₆H₂₈O₈ Mono mass: 348.178417862
PHUB003080 Score: 0.988	7-Hydroxymenthol-3-glucuronide metabolite	C₁₆H₂₈O₇ Mono mass: 332.183503242
PHUB003083 Score: 0.988	7,8-Dihydroxymenthol-3-glucuronide metabolite	C₁₆H₂₈O₈ Mono mass: 348.178417862
PHUB003054 Score: 0.889	4-hydroxy-7-cineolic acid	C₁₀H₁₆O₄ Mono mass: 200.104858995
PHUB003055 Score: 0.866	4-hydroxy-9-cineolic acid metabolite	C₁₀H₁₆O₄ Mono mass: 200.104858995
PHUB003060 Score: 0.827	9-hydroxy-7-cineolic acid metabolite	C₁₀H₁₆O₄ Mono mass: 200.104858995
PHUB003058 Score: 0.817	7-hydroxy-9-cineolic acid metabolite	C₁₀H₁₆O₄ Mono mass: 200.104858995
PHUB002610 Score: 0.808	dihydroxy-p-mentha-8-en-7-oic acid glucuronide precursor	C₁₆H₂₆O₁₀ Mono mass: 378.152597037
PHUB003056 Score: 0.802	7-cineolic acid metabolite	C₁₀H₁₆O₃ Mono mass: 184.109944375
PHUB003059 Score: 0.793	9-cineolic acid 72447-55-3 metabolite	C₁₀H₁₆O₃ Mono mass: 184.109944375
PHUB002625 Score: 0.75	9-hydroxy-p-menthan-7-oic acid-8-glucuronide metabolite	C₁₆H₂₆O₁₀ Mono mass: 378.152597037
PHUB003072 Score: 0.75	menthol-8-glucuronide metabolite	C₁₆H₂₈O₈ Mono mass: 348.178417862
PHUB001016 Score: 0.743	Menthol glucuronide 79466-08-3 metabolite	C₁₆H₂₈O₇ Mono mass: 332.183503242
PHUB001021 Score: 0.743	8-hydroxymenthol-3-glucuronide metabolite	C₁₆H₂₈O₈ Mono mass: 348.178417862
PHUB002624 Score: 0.743	8-hydroxy-p-menthan-7-oic acid-9-glucuronide metabolite	C₁₆H₂₆O₁₀ Mono mass: 378.152597037
PHUB003074 Score: 0.743	menthol-9-glucuronide metabolite	C₁₆H₂₈O₈ Mono mass: 348.178417862
PHUB003075 Score: 0.743	9-hydroxymenthol-3-glucuronide metabolite	C₁₆H₂₈O₈ Mono mass: 348.178417862
PHUB002613 Score: 0.722	2-hydroxy-p-menthan-7-oic acid glucuronide metabolite	C₁₆H₂₆O₉ Mono mass: 362.157682417