Chemical Structure Search

Search by chemical structure

Mrv2104 03132316012D

18 18  0  0  0  0            999 V2000
   -0.4107   -1.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1251   -2.2886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3037   -2.2886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4271    0.7093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5541    1.0113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2521    2.1383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8396    1.4238    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4107    3.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4107    0.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4107   -1.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3037   -0.6386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3037    0.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0182    0.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0182    1.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3037    2.6613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3037    1.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4107    1.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1251    1.8363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  7  6  2  0  0  0  0
  7  5  2  0  0  0  0
  7  4  1  0  0  0  0
 18  7  1  0  0  0  0
 15  8  1  0  0  0  0
 17  9  1  0  0  0  0
 12  9  2  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 16 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 10  1  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 — 11 of approximately 11 results

PHUB001212 Score: 1.0	Isoferulic acid-3'-sulfate metabolite	C₁₀H₁₀O₇S Mono mass: 274.014723836
PHUB002712 Score: 1.0	Ferulic acid-3'-sulfate metabolite	C₁₀H₁₀O₇S Mono mass: 274.014723836
PHUB001171 Score: 0.95	Ferulic acid-4'-sulfate metabolite	C₁₀H₁₀O₇S Mono mass: 274.014723836
PHUB001594 Score: 0.908	Caffeic acid 3'-sulfate metabolite	C₉H₈O₇S Mono mass: 259.999073772
PHUB001918 Score: 0.866	caffeic acid-4-O-sulfate metabolite	C₉H₈O₇S Mono mass: 259.999073772
PHUB001926 Score: 0.824	m-coumaric acid 3-O-sulfate metabolite	C₉H₈O₆S Mono mass: 244.004159152
PHUB002909 Score: 0.778	3,5-dihydroxycinnamic sulfate metabolite	C₉H₈O₇S Mono mass: 259.99907376
PHUB001410 Score: 0.759	Curcumin sulfate metabolite	C₂₁H₂₀O₉S Mono mass: 448.082803398
PHUB001521 Score: 0.746	Mono-hydroxylated pterostilbene sulfate metabolite	C₁₆H₁₆O₇S Mono mass: 352.061674029
PHUB001199 Score: 0.739	Coumaric acid-4'-sulfate metabolite	C₉H₈O₆S Mono mass: 244.004159152
PHUB002229 Score: 0.704	4′-Methoxyphenylacetic acid-3′-sulfate metabolite	C₉H₁₀O₇S Mono mass: 262.014723836
PHUB002815 Score: 0.704	4’-hydroxyphenyl-acetic acid-3’-sulfate metabolite	C₉H₁₀O₇S Mono mass: 262.014723836
PHUB001494 Score: 0.7	5-methoxyresveratrol-3-O-sulfate metabolite	C₁₅H₁₄O₆S Mono mass: 322.051109345