Chemical Structure Search

Search by chemical structure

Mrv2104 06072104293D

27 29  0  0  0  0            999 V2000
    7.1572  -30.8235    7.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1423  -31.6327    7.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8426  -32.0311    7.7416 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5578  -31.6203    7.7586 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5727  -30.8112    7.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8724  -30.4127    7.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2582  -32.0188    7.9355 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2433  -32.8279    8.0953 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9734  -31.6080    7.9525 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6738  -32.0065    8.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3889  -31.5958    8.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2879  -30.4005    7.6159 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3028  -29.5913    7.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8278  -32.8402    7.9014 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4568  -30.4250    7.2282 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0893  -31.9942    8.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8045  -31.5835    8.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8194  -30.7743    8.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1190  -30.3759    8.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4038  -30.7866    7.9866 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5346  -30.3636    8.1974 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4271  -32.0433    7.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7268  -31.6449    7.3710 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7268  -30.8199    7.3710 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5740  -29.9439    6.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9555  -30.8591    8.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2075  -31.8546    7.9766 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0  0  0  0
  1  2  2  0  0  0  0
  4  7  1  0  0  0  0
  3  4  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  1 15  1  0  0  0  0
  9 10  2  0  0  0  0
 11 16  2  0  0  0  0
  2  3  1  0  0  0  0
 16 17  1  0  0  0  0
 10 11  1  0  0  0  0
 17 18  2  0  0  0  0
  5  6  2  0  0  0  0
 18 19  1  0  0  0  0
  5 12  1  0  0  0  0
 19 20  2  0  0  0  0
 20 11  1  0  0  0  0
  6  1  1  0  0  0  0
 18 21  1  0  0  0  0
  2 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 15  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 23 22  1  0  0  0  0
 23 27  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 — 7 of approximately 7 results

PHUB001405 Score: 1.0	Xanthohumol B precursor	C₂₁H₂₂O₆ Mono mass: 370.141638428
PHUB001765 Score: 0.772	Glepidotin B precursor	C₂₀H₂₀O₅ Mono mass: 340.131073744
PHUB001403 Score: 0.769	Xanthohumol D precursor	C₂₁H₂₂O₆ Mono mass: 370.141638428
PHUB000401 Score: 0.712	Glabranin precursor	C₂₀H₂₀O₄ Mono mass: 324.136159124
PHUB000384 Score: 0.71	Isoxanthohumol 70872-29-6 precursor metabolite	C₂₁H₂₂O₅ Mono mass: 354.146723808
PHUB000373 Score: 0.708	8-Prenylnaringenin precursor metabolite	C₂₀H₂₀O₅ Mono mass: 340.131073744
PHUB000374 Score: 0.708	6,8-Diprenylnaringenin precursor	C₂₅H₂₈O₅ Mono mass: 408.193674002