Chemical Structure Search

Search by chemical structure

Mrv2104 10252318522D

26 27  0  0  1  0            999 V2000
    2.8579    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    2.4749    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  7  1  0  0  0  0
 10 11  1  1  0  0  0
 12  8  1  0  0  0  0
 13  4  1  0  0  0  0
 14  5  1  0  0  0  0
  6 15  1  6  0  0  0
  7 16  1  1  0  0  0
  8 17  1  1  0  0  0
 18 11  2  0  0  0  0
 19 11  1  0  0  0  0
 20  9  1  0  0  0  0
 12 20  1  6  0  0  0
 21 10  1  0  0  0  0
 21 12  1  0  0  0  0
  6 22  1  1  0  0  0
  7 23  1  6  0  0  0
  8 24  1  6  0  0  0
 10 25  1  1  0  0  0
 12 26  1  1  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 95 results

PHUB002192 Score: 1.0	Pyrogallol 2-O-glucuronide metabolite	C₁₂H₁₄O₉ Mono mass: 302.063782031
PHUB002195 Score: 0.986	catechol-glucuronide metabolite	C₁₂H₁₄O₈ Mono mass: 286.068867411
PHUB002489 Score: 0.966	Guaiacol glucuronide metabolite	C₁₃H₁₆O₈ Mono mass: 300.084517475
PHUB003023 Score: 0.917	Resorcinol glucuronide metabolite	C₁₂H₁₄O₈ Mono mass: 286.068867411
PHUB001309 Score: 0.902	Hydroquinone glucuronide metabolite	C₁₂H₁₄O₈ Mono mass: 286.068867411
PHUB002390 Score: 0.864	Hydroxytyrosol 4'-glucuronide metabolite	C₁₄H₁₈O₉ Mono mass: 330.09508216
PHUB002602 Score: 0.864	Hydroxytyrosol 4′-glucuronide metabolite	C₁₄H₁₈O₉ Mono mass: 330.09508216
PHUB002669 Score: 0.855	Vanillin-4-glucuronide metabolite	C₁₄H₁₆O₉ Mono mass: 328.079432095
PHUB002391 Score: 0.848	Hydroxytyrosol 3'-glucuronide metabolite	C₁₄H₁₈O₉ Mono mass: 330.09508216
PHUB002223 Score: 0.843	5-(3'-Hydroxyphenyl)valeric acid-4'-glucuronide metabolite	C₁₇H₂₂O₁₀ Mono mass: 386.121296908
PHUB001205 Score: 0.838	Dihydrocaffeic acid-4'-O-glucuronide metabolite	C₁₅H₁₈O₁₀ Mono mass: 358.08999678
PHUB002672 Score: 0.838	Homovanillyl alcohol-4′-O-β-glucuronide metabolite	C₁₅H₂₀O₉ Mono mass: 344.110732224
PHUB002852 Score: 0.838	3’-hydroxyphenyl-acetic acid- 4’-glucuronide metabolite	C₁₄H₁₆O₁₀ Mono mass: 344.074346715
PHUB002222 Score: 0.828	5-(4'-Hydroxyphenyl)valeric acid-3'-glucuronide metabolite	C₁₇H₂₂O₁₀ Mono mass: 386.121296908
PHUB001520 Score: 0.826	Mono-hydroxylated pterostilbene glucuronide metabolite	C₂₂H₂₄O₁₀ Mono mass: 448.136946973
PHUB001204 Score: 0.824	Dihydrocaffeic acid-3'-O-glucuronide metabolite	C₁₅H₁₈O₁₀ Mono mass: 358.08999678
PHUB001255 Score: 0.824	4-(1-Carboxy-3-hydroxyphenyl)beta-D-glucuronic acid metabolite	C₁₃H₁₄O₁₀ Mono mass: 330.058696651
PHUB001290 Score: 0.824	Protocatechuic acid-4-O-glucuronide metabolite	C₁₃H₁₄O₁₀ Mono mass: 330.058696651
PHUB001333 Score: 0.824	3'-Hydroxyphenylacetic acid-4-glucuronide metabolite	C₁₄H₁₆O₁₀ Mono mass: 344.074346715
PHUB001337 Score: 0.824	4'-Hydroxyphenylacetic acid-3'- glucuronide metabolite	C₁₄H₁₆O₁₀ Mono mass: 344.074346715
PHUB001745 Score: 0.824	5-(3'-hydroxyphenyl)-gamma-hydroxyvaleric acid -4'-O-glucuronide metabolite	C₁₇H₂₂O₁₁ Mono mass: 402.116211528
PHUB002389 Score: 0.822	Tyrosol glucuronide metabolite	C₁₄H₁₈O₈ Mono mass: 314.10016754
PHUB001538 Score: 0.821	trans-rhapontigenin-3'-O-β-d-glucuronide metabolite	C₂₁H₂₂O₁₀ Mono mass: 434.121296908
PHUB001539 Score: 0.816	rhapontin-3'-glucuronide metabolite	C₂₇H₃₂O₁₅ Mono mass: 596.17412033
PHUB001953 Score: 0.816	Methoxyeugenol glucuronide metabolite	C₁₇H₂₂O₉ Mono mass: 370.126382288
PHUB001340 Score: 0.814	Homovanillic acid glucuronide metabolite	C₁₅H₁₈O₁₀ Mono mass: 358.08999678
PHUB001435 Score: 0.814	Dihydroferulic acid-4'-O-glucuronide metabolite	C₁₆H₂₀O₁₀ Mono mass: 372.105646844
PHUB002806 Score: 0.814	3’-methoxy-phenylacetic acid-4’-glucuronide metabolite	C₁₅H₁₈O₁₀ Mono mass: 358.08999678
PHUB001254 Score: 0.81	3-(1-Carboxy-4-hydroxyphenyl)beta-D-glucuronic acid metabolite	C₁₃H₁₄O₁₀ Mono mass: 330.058696651
PHUB001288 Score: 0.81	Protocatechuic acid-3-O-glucuronide metabolite	C₁₃H₁₄O₁₀ Mono mass: 330.058696651
PHUB002238 Score: 0.809	4-Hydroxy-5-(4'-hydroxyphenyl)valeric acid-3'-glucuronide metabolite	C₁₇H₂₂O₁₁ Mono mass: 402.116211528
PHUB002814 Score: 0.809	4’-methoxy-acetic acid-3’-glucuronide metabolite	C₁₅H₁₈O₁₀ Mono mass: 358.08999678