Chemical Structure Search

Search by chemical structure

Mrv2104 06072104332D

12 12  0  0  0  0            999 V2000
   -0.3589    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3535    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3535    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3589    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0714    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3589   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3535   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3535   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714    0.4125    0.0000 C   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
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  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 — 12 of approximately 12 results

PHUB001827 Score: 1.0	5-hydroxymethyl-2-(1-methylethyl)phenol metabolite	C₁₀H₁₄O₂ Mono mass: 166.099379691
PHUB000096 Score: 0.889	Thymol precursor	C₁₀H₁₄O Mono mass: 150.104465071
PHUB001829 Score: 0.871	2-(4-hydroxymethyl-2-hydroxyphenyl)propan-1-ol metabolite	C₁₀H₁₄O₃ Mono mass: 182.094294311
PHUB001790 Score: 0.847	2-Hydroxymethyl-5-(1-methylethyl)phenol metabolite	C₁₀H₁₄O₂ Mono mass: 166.099379691
PHUB001788 Score: 0.836	2-(-3-Hydroxy-4-methylphenyl)propan-2-ol metabolite	C₁₀H₁₄O₂ Mono mass: 166.099379691
PHUB001787 Score: 0.814	2,3-Dihydroxy-p-cymene metabolite	C₁₀H₁₄O₂ Mono mass: 166.099379691
PHUB001825 Score: 0.814	2,5-dihydroxy-p-cymene metabolite	C₁₀H₁₄O₂ Mono mass: 166.099379691
PHUB001828 Score: 0.794	3-hydroxy-4-(1-methylethyl)benzoic acid metabolite	C₁₀H₁₂O₃ Mono mass: 180.078644246
PHUB001826 Score: 0.79	2-(2-hydroxy-4-methylphenyl)propan-1-ol metabolite	C₁₀H₁₄O₂ Mono mass: 166.099379691
PHUB000031 Score: 0.789	Carvacrol precursor	C₁₀H₁₄O Mono mass: 150.104465071
PHUB000613 Score: 0.724	Gentisyl alcohol precursor	C₇H₈O₃ Mono mass: 140.047344118
PHUB001789 Score: 0.719	2-(-3-Hydroxy-4-methylphenyl)propan-1-ol metabolite	C₁₀H₁₄O₂ Mono mass: 166.099379691