Chemical Structure Search

Search by chemical structure

Mrv2104 06072104242D

26 27  0  0  0  0            999 V2000
   -4.2872    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2872   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5734   -1.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8609   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8609    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5734    0.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0010    0.4112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7162    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0010   -1.2378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1457    0.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4304    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7152    0.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7152    1.2378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7151    0.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4303    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1456    0.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8608    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8608   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5746   -1.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5746    0.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0022   -1.2378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0022    0.4112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7162   -0.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  2  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  7  8  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
 12 14  2  0  0  0  0
 13 15  2  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
 18 23  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  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 — 5 of approximately 5 results

PHUB000615 Score: 1.0	Gingerenone A precursor	C₂₁H₂₄O₅ Mono mass: 356.162373873
PHUB000636 Score: 0.958	Shogaol ([6]-) precursor	C₁₇H₂₄O₃ Mono mass: 276.172544633
PHUB002273 Score: 0.895	Tetrahydrocurcumin metabolite	C₂₁H₂₄O₆ Mono mass: 372.157288493
PHUB000614 Score: 0.86	Gingerdione ([6]-) precursor	C₁₇H₂₄O₄ Mono mass: 292.167459253
PHUB000627 Score: 0.747	Paradol ([6]-) precursor	C₁₇H₂₆O₃ Mono mass: 278.188194697