Chemical Structure Search

Search by chemical structure

Mrv2104 06072104242D

23 24  0  0  0  0            999 V2000
 9998.2870 9998.3475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.1461 9999.9978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.8601 9999.5851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.5761 9999.9978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.2901 9999.5851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.576110000.8231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.857510000.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.142710001.2359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.8575 9997.5220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.4279 9998.3475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.4279 9999.9978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.8575 9999.9974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9996.1430 9999.5849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9996.1430 9998.7599    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9996.8575 9998.3475    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.5719 9998.7599    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.5719 9999.5849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.4319 9999.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.7175 9999.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.0029 9999.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.0029 9998.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.7173 9998.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.4319 9998.7599    0.0000 C   0  0  0  0  0  0  0  0  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
  4  6  2  0  0  0  0
  7  8  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 17  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
  1 21  1  0  0  0  0
 18  2  1  0  0  0  0
 16  1  1  1  0  0  0
 12  7  1  1  0  0  0
 13 11  1  6  0  0  0
 14 10  1  1  0  0  0
 15  9  1  6  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 — 30 of approximately 49 results

PHUB000591 Score: 1.0	Coumaric acid-4'-O-glucoside precursor	C₁₅H₁₈O₈ Mono mass: 326.10016754
PHUB002777 Score: 0.979	Linocinnamarin 554-87-0 precursor	C₁₆H₂₀O₈ Mono mass: 340.115817604
PHUB000575 Score: 0.89	Caffeic acid 4-O-glucoside precursor	C₁₅H₁₈O₉ Mono mass: 342.09508216
PHUB000609 Score: 0.878	Ferulic acid-4'-O-glucoside precursor	C₁₆H₂₀O₉ Mono mass: 356.110732224
PHUB002773 Score: 0.87	Linusitamarin 152574-10-2 precursor	C₁₇H₂₂O₉ Mono mass: 370.126382288
PHUB001198 Score: 0.862	Coumaric acid-4'-O-glucuronide metabolite	C₁₅H₁₆O₉ Mono mass: 340.079432095
PHUB000339 Score: 0.837	Resveratrol 4'-glucoside precursor	C₂₀H₂₂O₈ Mono mass: 390.131467668
PHUB001506 Score: 0.837	Resveratroloside metabolite	C₂₀H₂₂O₈ Mono mass: 390.131467668
PHUB000325 Score: 0.816	Piceid (trans-) precursor metabolite	C₂₀H₂₂O₈ Mono mass: 390.131467668
PHUB000326 Score: 0.816	Resveratrol 5-O-glucoside precursor	C₂₀H₂₂O₈ Mono mass: 390.131467668
PHUB000334 Score: 0.816	Piceid (cis-) precursor metabolite	C₂₀H₂₂O₈ Mono mass: 390.131467668
PHUB001542 Score: 0.816	Deoxyrhapontin precursor	C₂₁H₂₄O₈ Mono mass: 404.147117733
PHUB001493 Score: 0.81	5-methoxyresveratrol-3-O-β-glucoside metabolite	C₂₁H₂₄O₈ Mono mass: 404.147117733
PHUB000321 Score: 0.805	Piceatannol 3-O-glucoside precursor	C₂₀H₂₂O₉ Mono mass: 406.126382288
PHUB001550 Score: 0.805	Oxyresveratrol-4-O-β-D-glucoside metabolite	C₂₀H₂₂O₉ Mono mass: 406.126382288
PHUB000296 Score: 0.803	4-Hydroxybenzoic acid 4-O-glucoside precursor	C₁₃H₁₆O₈ Mono mass: 300.084517475
PHUB001194 Score: 0.798	Coumaric acid-3'-glucuronide metabolite	C₁₅H₁₆O₉ Mono mass: 340.079432095
PHUB001543 Score: 0.795	rhapontin precursor	C₂₁H₂₄O₉ Mono mass: 420.142032353
PHUB001549 Score: 0.795	Mulberroside A precursor	C₂₆H₃₂O₁₄ Mono mass: 568.17920571
PHUB001551 Score: 0.795	Oxyresveratrol 3′-O-β-D-glucoside metabolite	C₂₀H₂₂O₉ Mono mass: 406.126382288
PHUB001573 Score: 0.795	Rhaponticin precursor	C₂₁H₂₄O₉ Mono mass: 420.142032353
PHUB001917 Score: 0.783	caffeic acid-4'-O-glucuronide metabolite	C₁₅H₁₆O₁₀ Mono mass: 356.074346715
PHUB001170 Score: 0.774	Ferulic acid-4'-O-glucuronide metabolite	C₁₆H₁₈O₁₀ Mono mass: 370.08999678
PHUB001916 Score: 0.77	caffeic acid-3'-O-glucuronide metabolite	C₁₅H₁₆O₁₀ Mono mass: 356.074346715
PHUB001432 Score: 0.765	Isoferulic acid-3'-O-glucuronide metabolite	C₁₆H₁₈O₁₀ Mono mass: 370.08999678
PHUB001434 Score: 0.765	Dihydroisoferulic acid-3'-glucuronide metabolite	C₁₆H₁₈O₁₀ Mono mass: 370.08999678
PHUB002709 Score: 0.765	Ferulic acid-3-glucuronide metabolite	C₁₆H₁₈O₁₀ Mono mass: 370.08999678
PHUB001483 Score: 0.756	trans-Resveratrol-4'-O-glucuronide metabolite	C₂₀H₂₀O₉ Mono mass: 404.110732224
PHUB001505 Score: 0.756	cis-Resveratrol-4'-O-glucuronide metabolite	C₂₀H₂₀O₉ Mono mass: 404.110732224
PHUB001517 Score: 0.753	Mono-demethylated pterostilbene glucuronide metabolite	C₂₁H₂₂O₉ Mono mass: 418.126382288
PHUB001499 Score: 0.751	resveratrol-glucoside-phosphate metabolite	C₂₀H₂₃O₁₁P Mono mass: 470.097798559
PHUB001514 Score: 0.749	Pterostilbene-glucuronide metabolite	C₂₂H₂₄O₉ Mono mass: 432.142032353