Chemical Structure Search

Search by chemical structure

Mrv2104 09152313482D

25 26  0  0  0  0            999 V2000
    4.5720    3.4550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4299    0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1431    2.6300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7155   -3.5575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.3200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7155   -1.0825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2865    1.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7155   -0.2575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2865    2.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5720    0.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5720    2.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4299   -1.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8576    1.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8576    2.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4299   -2.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1443   -1.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1443   -2.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8588   -1.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8588   -2.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7155   -2.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2865    3.8675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2725   -1.3382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5732   -2.7324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 23  1  0  0  0  0
  2 10  2  0  0  0  0
  3 16  1  0  0  0  0
  4 22  1  0  0  0  0
  5 22  2  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 16  1  0  0  0  0
 17 19  2  0  0  0  0
 17 22  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 21 25  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 — 2 of approximately 2 results

PHUB002891 Score: 1.0		dihydroavenanthramide 2c 565190-59-2 metabolite	C₁₇H₁₇NO₆ Mono mass: 331.105587271
PHUB002890 Score: 0.864		dihydroavenanthramide 2p 697235-49-7 metabolite	C₁₆H₁₅NO₄ Mono mass: 285.100107967