Chemical Structure Search

Search by chemical structure

Mrv2104 06072104322D

11 12  0  0  0  0            999 V2000
    0.2757   -1.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7047   -1.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7047    0.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2757    0.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7047    0.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2757    0.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9902    2.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9902   -1.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9902    1.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9902   -0.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7839    0.5445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  5  1  0  0  0  0
 10  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 11 10  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 — 23 of approximately 23 results

PHUB001797 Score: 1.0	1,4-cineol precursor	C₁₀H₁₈O Mono mass: 154.1357652
PHUB001801 Score: 0.921	9-hydroxy-1,4-cineol metabolite	C₁₀H₁₈O₂ Mono mass: 170.13067982
PHUB000034 Score: 0.897	Cineol (1,8-) precursor	C₁₀H₁₈O Mono mass: 154.1357652
PHUB001840 Score: 0.897	1,8-cineole precursor	C₁₀H₁₈O Mono mass: 154.1357652
PHUB001795 Score: 0.814	3-hydroxy-1,8-cineol metabolite	C₁₀H₁₈O₂ Mono mass: 170.13067982
PHUB001842 Score: 0.814	3-hydroxy-1,8-cineole metabolite	C₁₀H₁₈O₂ Mono mass: 170.13067982
PHUB001780 Score: 0.778	(+)-Borneol 464-43-7 precursor	C₁₀H₁₈O Mono mass: 154.1357652
PHUB001786 Score: 0.778	Isoborneol metabolite	C₁₀H₁₈O Mono mass: 154.1357652
PHUB001796 Score: 0.778	9-hydroxy-1,8-cineol metabolite	C₁₀H₁₈O₂ Mono mass: 170.13067982
PHUB001843 Score: 0.778	9-hydroxy-1,8-cineole metabolite	C₁₀H₁₈O₂ Mono mass: 170.13067982
PHUB002859 Score: 0.778	(-)-borneol 464-45-9 precursor	C₁₀H₁₈O Mono mass: 154.1357652
PHUB001798 Score: 0.761	3,8-dihydroxy-1,4-cineol metabolite	C₁₀H₁₈O₃ Mono mass: 186.12559444
PHUB001799 Score: 0.761	8,9-dihydroxy-1,4-cineol metabolite	C₁₀H₁₈O₃ Mono mass: 186.12559444
PHUB001803 Score: 0.761	2-exo-hydroxy-1,4-cineol metabolite	C₁₀H₁₈O₂ Mono mass: 170.13067982
PHUB001011 Score: 0.75	Menthane-3,7-diol (p-) metabolite	C₁₀H₂₀O₂ Mono mass: 172.146329884
PHUB001019 Score: 0.75	Menthane-3,9-diol (p-) metabolite	C₁₀H₂₀O₂ Mono mass: 172.146329884
PHUB000062 Score: 0.743	(-)-Menthol 2216-51-5 precursor	C₁₀H₂₀O Mono mass: 156.151415264
PHUB002809 Score: 0.743	(+)-Neomenthol 491-01-0 precursor	C₁₀H₂₀O Mono mass: 156.151415264
PHUB002811 Score: 0.743	Isomenthol 3623-52-7 precursor	C₁₀H₂₀O Mono mass: 156.151415264
PHUB000084 Score: 0.737	Sabinene-hydrate (cis) precursor	C₁₀H₁₈O Mono mass: 154.1357652
PHUB000085 Score: 0.737	Sabinene-hydrate (trans) precursor	C₁₀H₁₈O Mono mass: 154.1357652
PHUB000093 Score: 0.737	Thujan-3-ol precursor	C₁₀H₁₈O Mono mass: 154.1357652
PHUB000957 Score: 0.737	Camphene-2,10-glycol metabolite	C₁₀H₁₈O₂ Mono mass: 170.13067982
PHUB000958 Score: 0.737	Camphene-10,2-glycol metabolite	C₁₀H₁₈O₂ Mono mass: 170.13067982
PHUB000961 Score: 0.737	3-Hydroxytricyclene metabolite	C₁₀H₁₆O Mono mass: 152.120115135
PHUB001794 Score: 0.729	2-hydroxy-1,8-cineol metabolite	C₁₀H₁₈O₂ Mono mass: 170.13067982
PHUB001841 Score: 0.729	2-hydroxy-1,8-cineole metabolite	C₁₀H₁₈O₂ Mono mass: 170.13067982
PHUB001015 Score: 0.703	Menthane-3,8-diol (p-) metabolite	C₁₀H₂₀O₂ Mono mass: 172.146329884