Chemical Structure Search

Search by chemical structure

Mrv2104 09302317322D

12 13  0  0  1  0            999 V2000
    9.8952   -6.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8952   -7.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1807   -6.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1807   -8.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4662   -6.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4662   -7.7603    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1907   -7.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6916   -7.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1449   -8.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1907   -5.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8269   -5.1411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9284   -8.1131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 12  1  6  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 — 10 of approximately 10 results

PHUB003065 Score: 1.0	E-4-Hydroxymyrtenal metabolite	C₁₀H₁₄O₂ Mono mass: 166.099379691
PHUB003067 Score: 0.88	4-Hydroxymyrtenic acid metabolite	C₁₀H₁₄O₃ Mono mass: 182.094294311
PHUB001026 Score: 0.822	Verbenol (trans-) metabolite	C₁₀H₁₆O Mono mass: 152.120115135
PHUB001824 Score: 0.822	Verbenol (cis-) 13040-03-4 metabolite	C₁₀H₁₆O Mono mass: 152.120115135
PHUB003063 Score: 0.789	Z-4-Hydroxymyrtenol metabolite	C₁₀H₁₆O₂ Mono mass: 168.115029755
PHUB003064 Score: 0.789	E-4-Hydroxymyrtenol metabolite	C₁₀H₁₆O₂ Mono mass: 168.115029755
PHUB001028 Score: 0.753	Myrtenic acid metabolite	C₁₀H₁₄O₂ Mono mass: 166.099379691
PHUB000930 Score: 0.718	Nootkatone-13,14-diol metabolite	C₁₅H₂₄O₃ Mono mass: 252.172544633
PHUB000999 Score: 0.706	Perillic acid-8,9-diol metabolite	C₁₀H₁₆O₄ Mono mass: 200.104858995
PHUB000970 Score: 0.705	Carveol 99-48-9 / 2102-58-1 metabolite	C₁₀H₁₆O Mono mass: 152.120115135