Chemical Structure Search

Search by chemical structure

Mrv2104 04132311312D

31 34  0  0  0  0            999 V2000
    1.3883    3.5757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7432    3.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9268    2.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8669    0.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5771    0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1010   -0.4861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8111   -1.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3351   -1.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1490   -1.7606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0452   -2.6681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692   -3.3054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2314   -2.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0584   -3.5757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2925   -2.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1064   -2.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6303   -1.6639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3962   -3.0736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0026   -1.3936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6622    1.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6992    1.9671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3877    2.4216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9268    2.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6992    1.9671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6622    1.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8669    0.9234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3072    0.6285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3877    2.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7432    3.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 15 19  1  0  0  0  0
  8 19  1  0  0  0  0
  5 20  2  0  0  0  0
 20 21  1  0  0  0  0
  3 21  1  0  0  0  0
 21 22  2  0  0  0  0
  4 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 27  1  0  0  0  0
 26 28  2  0  0  0  0
 25 29  2  0  0  0  0
 24 30  1  0  0  0  0
 30 31  1  0  0  0  0
  2 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 — 10 of approximately 10 results

PHUB002860 Score: 1.0	8-Deoxylactucin glucuronide metabolite	C₂₁H₂₄O₁₀ Mono mass: 436.136946973
PHUB002321 Score: 0.747	Lactuside A precursor	C₂₁H₃₀O₉ Mono mass: 426.188982546
PHUB000133 Score: 0.735	Lactucin precursor	C₁₅H₁₆O₅ Mono mass: 276.099773615
PHUB000189 Score: 0.731	Theasaponin precursor	C₅₉H₉₂O₂₇ Mono mass: 1232.582597702
PHUB002885 Score: 0.726	Lactucopicrin-15-oxalate 303130-75-8 metabolite	C₂₅H₂₂O₁₀ Mono mass: 482.121296908
PHUB000116 Score: 0.723	Deoxylactucin (8-) precursor	C₁₅H₁₆O₄ Mono mass: 260.104858995
PHUB002705 Score: 0.716	Perillic acid-8,9-diol glucuronide metabolite	C₁₆H₂₄O₁₀ Mono mass: 376.136946973
PHUB000997 Score: 0.709	Perillic acid glucuronide metabolite	C₁₆H₂₂O₈ Mono mass: 342.131467668
PHUB002103 Score: 0.708	11β,13-dihydrolactucin precursor	C₁₅H₁₈O₅ Mono mass: 278.11542368
PHUB002104 Score: 0.708	testM	C₁₅H₁₈O₅ Mono mass: 278.11542368
PHUB000971 Score: 0.705	Carveol glucuronide metabolite	C₁₆H₂₄O₇ Mono mass: 328.152203113