Chemical Structure Search

Search by chemical structure

Mrv2104 06072104312D

31 31  0  0  0  0            999 V2000
   27.0347  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3202  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6057  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8912  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1768  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4623  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7478  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0334  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3189  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6043  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8899  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1755  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4609  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7465  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0321  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3176  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6031  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8887  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1742  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4597  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7452  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0308  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3163  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6018  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8874  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1729  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4583  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1729  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8874  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8874  -16.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6018  -14.8500    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
  3  4  1  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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 24 31  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 — 8 of approximately 8 results

PHUB000555 Score: 1.0	5-Nonadecenylresorcinol precursor	C₂₅H₄₂O₂ Mono mass: 374.318480592
PHUB000559 Score: 1.0	5-Pentacosenylresorcinol precursor	C₃₁H₅₄O₂ Mono mass: 458.412380979
PHUB000563 Score: 1.0	5-Tricosenylresorcinol precursor	C₂₉H₅₀O₂ Mono mass: 430.38108085
PHUB001688 Score: 1.0	5-Heneicosenylresorcinol precursor	C₂₇H₄₆O₂ Mono mass: 402.349780721
PHUB002894 Score: 0.857	5-(2-Hydroxynonadecyl)-resorcinol metabolite	C₂₅H₄₂O₃ Mono mass: 390.31339520
PHUB002919 Score: 0.827	5-Heptadecadienylresorcinol precursor	C₂₃H₃₆O₂ Mono mass: 344.271530387
PHUB002920 Score: 0.805	5-Heptadecatrienylresorcinol precursor	C₂₃H₃₄O₂ Mono mass: 342.255880323
PHUB000322 Score: 0.725	Pinosylvin precursor	C₁₄H₁₂O₂ Mono mass: 212.083729626