Chemical Structure Search

Search by chemical structure

Mrv2104 03222309192D

27 28  0  0  0  0            999 V2000
    3.1029   -1.0826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3884   -0.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3884    0.1548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6738   -1.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9594   -0.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2449   -1.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2449   -1.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9593   -2.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6738   -1.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4694   -0.6701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4920    0.1450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1564    0.8988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6414    1.5662    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4618    1.4799    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7976    0.7262    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3125    0.0588    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6480   -0.6948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9468    2.1475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3059    2.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4694   -2.3201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1840   -1.9076    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8985   -2.3201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1840   -1.0826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1840   -2.7326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7909    2.9873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5145    2.4063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6180    0.6401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  6 10  1  0  0  0  0
 11 10  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 11 12  1  0  0  0  0
 14 18  1  6  0  0  0
 16 17  1  6  0  0  0
  7 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  2  0  0  0  0
 21 22  1  0  0  0  0
 13 19  1  1  0  0  0
 19 26  2  0  0  0  0
 19 25  1  0  0  0  0
 15 27  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 74 results

PHUB002818 Score: 1.0	Benzoic acid-3-glucuronide-4-sulfate metabolite	C₁₃H₁₄O₁₃S Mono mass: 410.015511685
PHUB002819 Score: 0.961	Benzoic acid-4-glucuronide-3-sulfate metabolite	C₁₃H₁₄O₁₃S Mono mass: 410.015511685
PHUB002845 Score: 0.871	Phenylacetic acid-3’-glucuronide-4’-sulfate metabolite	C₁₄H₁₆O₁₃S Mono mass: 424.031161749
PHUB001254 Score: 0.869	3-(1-Carboxy-4-hydroxyphenyl)beta-D-glucuronic acid metabolite	C₁₃H₁₄O₁₀ Mono mass: 330.058696651
PHUB001288 Score: 0.869	Protocatechuic acid-3-O-glucuronide metabolite	C₁₃H₁₄O₁₀ Mono mass: 330.058696651
PHUB001277 Score: 0.866	Isovanillic acid-3-O-glucuronide metabolite	C₁₄H₁₆O₁₀ Mono mass: 344.074346715
PHUB001293 Score: 0.866	Vanillic acid 4-O-glucuronide metabolite	C₁₄H₁₆O₁₀ Mono mass: 344.074346715
PHUB002847 Score: 0.858	Phenylacetic acid-3’-sulfate-4’-glucuronide metabolite	C₁₄H₁₆O₁₃S Mono mass: 424.031161749
PHUB001255 Score: 0.844	4-(1-Carboxy-3-hydroxyphenyl)beta-D-glucuronic acid metabolite	C₁₃H₁₄O₁₀ Mono mass: 330.058696651
PHUB001290 Score: 0.844	Protocatechuic acid-4-O-glucuronide metabolite	C₁₃H₁₄O₁₀ Mono mass: 330.058696651
PHUB001443 Score: 0.843	Syringic acid-4-O-glucuronide metabolite	C₁₅H₁₈O₁₁ Mono mass: 374.0849114
PHUB002810 Score: 0.818	Benzoic acid-3,4 di-glucuronide metabolite	C₁₉H₂₂O₁₆ Mono mass: 506.090784628
PHUB002669 Score: 0.806	Vanillin-4-glucuronide metabolite	C₁₄H₁₆O₉ Mono mass: 328.079432095
PHUB002817 Score: 0.804	Benzoic acid-3-glucuronide metabolite	C₁₃H₁₄O₉ Mono mass: 314.063782031
PHUB002903 Score: 0.801	5-Carboxyresorcinol 3-O-beta-D-Glucuronide metabolite	C₁₃H₁₄O₁₀ Mono mass: 330.05869664
PHUB002798 Score: 0.775	3-(4’-methoxyphenyl)hydracrylic acid-3’- glucuronide metabolite	C₁₆H₂₀O₁₁ Mono mass: 388.100561464
PHUB002391 Score: 0.766	Hydroxytyrosol 3'-glucuronide metabolite	C₁₄H₁₈O₉ Mono mass: 330.09508216
PHUB001204 Score: 0.764	Dihydrocaffeic acid-3'-O-glucuronide metabolite	C₁₅H₁₈O₁₀ Mono mass: 358.08999678
PHUB002390 Score: 0.76	Hydroxytyrosol 4'-glucuronide metabolite	C₁₄H₁₈O₉ Mono mass: 330.09508216
PHUB002602 Score: 0.76	Hydroxytyrosol 4′-glucuronide metabolite	C₁₄H₁₈O₉ Mono mass: 330.09508216
PHUB002222 Score: 0.76	5-(4'-Hydroxyphenyl)valeric acid-3'-glucuronide metabolite	C₁₇H₂₂O₁₀ Mono mass: 386.121296908
PHUB001256 Score: 0.759	4-(1-Carboxyphenyl)beta-D-glucuronic acid metabolite	C₁₃H₁₄O₉ Mono mass: 314.063782031
PHUB001582 Score: 0.759	Benzoic acid-4-O-glucuronide metabolite	C₁₃H₁₄O₉ Mono mass: 314.063782031
PHUB001205 Score: 0.758	Dihydrocaffeic acid-4'-O-glucuronide metabolite	C₁₅H₁₈O₁₀ Mono mass: 358.08999678
PHUB002672 Score: 0.758	Homovanillyl alcohol-4′-O-β-glucuronide metabolite	C₁₅H₂₀O₉ Mono mass: 344.110732224
PHUB001435 Score: 0.757	Dihydroferulic acid-4'-O-glucuronide metabolite	C₁₆H₂₀O₁₀ Mono mass: 372.105646844
PHUB001538 Score: 0.755	trans-rhapontigenin-3'-O-β-d-glucuronide metabolite	C₂₁H₂₂O₁₀ Mono mass: 434.121296908
PHUB002223 Score: 0.754	5-(3'-Hydroxyphenyl)valeric acid-4'-glucuronide metabolite	C₁₇H₂₂O₁₀ Mono mass: 386.121296908
PHUB001539 Score: 0.751	rhapontin-3'-glucuronide metabolite	C₂₇H₃₂O₁₅ Mono mass: 596.17412033
PHUB002766 Score: 0.748	4-Methoxyphenyllactic acid-3-glucuronide metabolite	C₁₆H₂₀O₁₁ Mono mass: 388.100561464
PHUB001333 Score: 0.748	3'-Hydroxyphenylacetic acid-4-glucuronide metabolite	C₁₄H₁₆O₁₀ Mono mass: 344.074346715
PHUB001337 Score: 0.748	4'-Hydroxyphenylacetic acid-3'- glucuronide metabolite	C₁₄H₁₆O₁₀ Mono mass: 344.074346715
PHUB002238 Score: 0.745	4-Hydroxy-5-(4'-hydroxyphenyl)valeric acid-3'-glucuronide metabolite	C₁₇H₂₂O₁₁ Mono mass: 402.116211528