Chemical Structure Search

Search by chemical structure

71316223
  Mrv2104 05022311482D

37 38  0  0  1  0            999 V2000
    4.2364   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8088    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9509   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9509   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.3183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.3942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -2.1615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.3135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.3135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6795   -3.1433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.5740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1084   -1.8067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8229    0.5692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.5692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.5692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    2.5740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    2.5740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5373    3.1433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
 15  2  1  1  0  0  0
  2 17  1  0  0  0  0
 11  3  1  1  0  0  0
  3 29  1  0  0  0  0
 12  4  1  6  0  0  0
  4 30  1  0  0  0  0
 13  5  1  6  0  0  0
  5 31  1  0  0  0  0
  6 16  1  0  0  0  0
  6 34  1  0  0  0  0
  7 16  2  0  0  0  0
  8 21  1  0  0  0  0
  8 36  1  0  0  0  0
  9 23  1  0  0  0  0
  9 37  1  0  0  0  0
 10 23  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  1  1  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 32  1  0  0  0  0
 19 21  2  0  0  0  0
 19 33  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 22 35  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 — 30 of approximately 100 results

PHUB002903 Score: 1.0	5-Carboxyresorcinol 3-O-beta-D-Glucuronide metabolite	C₁₃H₁₄O₁₀ Mono mass: 330.05869664
PHUB002817 Score: 0.982	Benzoic acid-3-glucuronide metabolite	C₁₃H₁₄O₉ Mono mass: 314.063782031
PHUB001254 Score: 0.92	3-(1-Carboxy-4-hydroxyphenyl)beta-D-glucuronic acid metabolite	C₁₃H₁₄O₁₀ Mono mass: 330.058696651
PHUB001288 Score: 0.92	Protocatechuic acid-3-O-glucuronide metabolite	C₁₃H₁₄O₁₀ Mono mass: 330.058696651
PHUB001277 Score: 0.904	Isovanillic acid-3-O-glucuronide metabolite	C₁₄H₁₆O₁₀ Mono mass: 344.074346715
PHUB001293 Score: 0.904	Vanillic acid 4-O-glucuronide metabolite	C₁₄H₁₆O₁₀ Mono mass: 344.074346715
PHUB001443 Score: 0.899	Syringic acid-4-O-glucuronide metabolite	C₁₅H₁₈O₁₁ Mono mass: 374.0849114
PHUB001256 Score: 0.892	4-(1-Carboxyphenyl)beta-D-glucuronic acid metabolite	C₁₃H₁₄O₉ Mono mass: 314.063782031
PHUB001582 Score: 0.892	Benzoic acid-4-O-glucuronide metabolite	C₁₃H₁₄O₉ Mono mass: 314.063782031
PHUB001255 Score: 0.891	4-(1-Carboxy-3-hydroxyphenyl)beta-D-glucuronic acid metabolite	C₁₃H₁₄O₁₀ Mono mass: 330.058696651
PHUB001290 Score: 0.891	Protocatechuic acid-4-O-glucuronide metabolite	C₁₃H₁₄O₁₀ Mono mass: 330.058696651
PHUB001382 Score: 0.866	3-(3,5-Dihydroxyphenyl)propionic acid glucuronide metabolite	C₁₅H₁₈O₁₀ Mono mass: 358.08999678
PHUB002800 Score: 0.857	3-(phenyl)hydracrylic acid-3′-glucuronide metabolite	C₁₅H₁₈O₁₀ Mono mass: 358.08999678
PHUB002133 Score: 0.855	5-n-nonadecylresorcinol glucuronide metabolite	C₃₁H₅₂O₈ Mono mass: 552.366218634
PHUB001413 Score: 0.851	Dihydro-resveratrol-3-O-glucuronide metabolite	C₂₀H₂₂O₉ Mono mass: 406.126382288
PHUB001491 Score: 0.846	Dihydro-resveratrol-3,5-diglucuronide metabolite	C₂₆H₃₀O₁₅ Mono mass: 582.158470266
PHUB002463 Score: 0.843	3-(3′-Hydroxyphenyl)propionic acid-glucuronide metabolite	C₁₅H₁₈O₉ Mono mass: 342.09508216
PHUB002802 Score: 0.843	3-(phenyl)-propionic acid-3’-glucuronide metabolite	C₁₅H₁₈O₉ Mono mass: 342.09508216
PHUB002810 Score: 0.839	Benzoic acid-3,4 di-glucuronide metabolite	C₁₉H₂₂O₁₆ Mono mass: 506.090784628
PHUB002669 Score: 0.837	Vanillin-4-glucuronide metabolite	C₁₄H₁₆O₉ Mono mass: 328.079432095
PHUB001411 Score: 0.831	trans-Resveratrol 3-O-glucuronide metabolite	C₂₀H₂₀O₉ Mono mass: 404.110732224
PHUB001481 Score: 0.831	resveratrol-3-O-glucuronide metabolite	C₂₀H₂₀O₉ Mono mass: 404.110732224
PHUB001482 Score: 0.831	trans-resveratrol-5-O-glucuronide metabolite	C₂₀H₂₀O₉ Mono mass: 404.110732224
PHUB001504 Score: 0.831	cis-Resveratrol-3-O-glucuronide metabolite	C₂₀H₂₀O₉ Mono mass: 404.110732224
PHUB001536 Score: 0.831	trans-deoxyrhapontigenin-3-O-β-d-glucuronide metabolite	C₂₁H₂₂O₉ Mono mass: 418.126382288
PHUB001537 Score: 0.827	trans-deoxyrhapontin-5-O-β-d-glucuronide metabolite	C₂₇H₃₂O₁₄ Mono mass: 580.17920571
PHUB001517 Score: 0.82	Mono-demethylated pterostilbene glucuronide metabolite	C₂₁H₂₂O₉ Mono mass: 418.126382288
PHUB002844 Score: 0.817	Phenylacetic acid-3’-glucuronide metabolite	C₁₄H₁₆O₉ Mono mass: 328.079432095
PHUB002389 Score: 0.817	Tyrosol glucuronide metabolite	C₁₄H₁₈O₈ Mono mass: 314.10016754
PHUB001514 Score: 0.816	Pterostilbene-glucuronide metabolite	C₂₂H₂₄O₉ Mono mass: 432.142032353
PHUB001586 Score: 0.814	3-Phenylpropionic acid-4'-O-glucuronide metabolite	C₁₅H₁₈O₉ Mono mass: 342.09508216
PHUB001483 Score: 0.803	trans-Resveratrol-4'-O-glucuronide metabolite	C₂₀H₂₀O₉ Mono mass: 404.110732224