Chemical Structure Search

Search by chemical structure

Mrv2104 06072104332D

11 10  0  0  0  0            999 V2000
    2.1160   -2.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4015   -2.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6870   -2.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4015   -1.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6870   -0.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6870   -0.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4015    0.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0398    1.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7370    1.0772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1551   -0.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1805   -0.8538    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  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 — 10 of approximately 10 results

PHUB001821 Score: 1.0	dihydrolinalool 18479-51-1 metabolite	C₁₀H₂₀O Mono mass: 156.151415264
PHUB000052 Score: 0.846	Linalool precursor	C₁₀H₁₈O Mono mass: 154.1357652
PHUB000072 Score: 0.846	Ocimenol-cis precursor	C₁₀H₁₈O Mono mass: 154.1357652
PHUB000073 Score: 0.846	Ocimenol-trans precursor	C₁₀H₁₈O Mono mass: 154.1357652
PHUB000091 Score: 0.814	Terpineol-gamma precursor	C₁₀H₁₈O Mono mass: 154.1357652
PHUB000054 Score: 0.767	Linalool (cis-8-hydroxy-) precursor	C₁₀H₁₈O₂ Mono mass: 170.13067982
PHUB000055 Score: 0.767	Linalool (trans-8-hydroxy-) precursor	C₁₀H₁₈O₂ Mono mass: 170.13067982
PHUB003087 Score: 0.767	8-hydroxylinalool metabolite	C₁₀H₁₈O₂ Mono mass: 170.13067982
PHUB000036 Score: 0.763	Citronellol precursor	C₁₀H₂₀O Mono mass: 156.151415264
PHUB001005 Score: 0.733	Myrcene-3(10)-glycol metabolite	C₁₀H₁₈O₂ Mono mass: 170.13067982
PHUB000090 Score: 0.714	Terpineol-alpha precursor	C₁₀H₁₈O Mono mass: 154.1357652