Chemical Structure Search

Search by chemical structure

50986224
  Mrv2104 06072104192D

15 16  0  0  1  0            999 V2000
    4.4380   -0.6198    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7955   -1.1374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4338    0.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2132    0.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2198   -0.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6980   -0.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9902   -0.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9829    0.5288    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6286   -0.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7863    0.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9830   -1.9408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4656    1.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4652    1.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7628    1.9408    0.0000 C   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
  1  5  1  6  0  0  0
  2  7  1  0  0  0  0
  2 11  1  6  0  0  0
  3  4  1  0  0  0  0
  3 10  2  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  1  0  0  0
 13 14  1  0  0  0  0
 13 15  2  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

PHUB000126 Score: 1.0	Gurjunene-gamma precursor	C₁₅H₂₄ Mono mass: 204.187800773
PHUB000123 Score: 0.783	Guaiene precursor	C₁₅H₂₄ Mono mass: 204.187800773
PHUB000106 Score: 0.776	Cadinene-delta precursor	C₁₅H₂₄ Mono mass: 204.187800773
PHUB000142 Score: 0.771	Patchoulen-beta precursor	C₁₄H₂₂ Mono mass: 190.172150708
PHUB000030 Score: 0.739	Carene precursor	C₁₀H₁₆ Mono mass: 136.125200515
PHUB000101 Score: 0.72	African-2(6)-ene precursor	C₁₅H₂₄ Mono mass: 204.187800773
PHUB000113 Score: 0.702	Copaene-alpha precursor	C₁₅H₂₄ Mono mass: 204.187800773
PHUB000152 Score: 0.702	Valencene precursor	C₁₅H₂₄ Mono mass: 204.187800773
PHUB000153 Score: 0.702	Ylangene precursor	C₁₅H₂₄ Mono mass: 204.187800773
PHUB000114 Score: 0.7	Cubebene-alpha precursor	C₁₅H₂₄ Mono mass: 204.187800773