Chemical Structure Search

Search by chemical structure

Mrv2104 03132315262D

28 29  0  0  0  0            999 V2000
   -0.3839    0.8613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1051    0.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0650   -0.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859   -0.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859   -1.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0618   -2.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7830   -3.3737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0619   -2.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5063   -0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5065    0.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8254    0.8131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8254    1.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5465    2.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0449    0.8613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7593    1.2738    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7593    2.0989    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0449    2.5113    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3305    2.0989    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3305    1.2738    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3839    2.5113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0449    3.3363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4738    2.5113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4738    0.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1882    1.2739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4738    0.0364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5205   -2.0879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3272   -1.6495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3194   -3.3377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 19  1  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 18 20  1  6  0  0  0
 17 21  1  1  0  0  0
 16 22  1  6  0  0  0
 15 23  1  1  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
  5  6  2  0  0  0  0
  8 28  1  0  0  0  0
  6 27  1  0  0  0  0
  5 26  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

PHUB001432 Score: 1.0	Isoferulic acid-3'-O-glucuronide 1065272-10-7 metabolite	C₁₆H₁₈O₁₀ Mono mass: 370.08999678
PHUB002709 Score: 1.0	Ferulic acid-3-glucuronide metabolite	C₁₆H₁₈O₁₀ Mono mass: 370.08999678
PHUB001916 Score: 0.994	caffeic acid-3'-O-glucuronide metabolite	C₁₅H₁₆O₁₀ Mono mass: 356.074346715
PHUB001170 Score: 0.989	Ferulic acid-4'-O-glucuronide 86321-24-6 metabolite	C₁₆H₁₈O₁₀ Mono mass: 370.08999678
PHUB001917 Score: 0.978	caffeic acid-4'-O-glucuronide metabolite	C₁₅H₁₆O₁₀ Mono mass: 356.074346715
PHUB001538 Score: 0.934	trans-rhapontigenin-3'-O-β-d-glucuronide metabolite	C₂₁H₂₂O₁₀ Mono mass: 434.121296908
PHUB001539 Score: 0.929	rhapontin-3'-glucuronide metabolite	C₂₇H₃₂O₁₅ Mono mass: 596.17412033
PHUB001194 Score: 0.922	Coumaric acid-3'-glucuronide metabolite	C₁₅H₁₆O₉ Mono mass: 340.079432095
PHUB001520 Score: 0.908	Mono-hydroxylated pterostilbene glucuronide metabolite	C₂₂H₂₄O₁₀ Mono mass: 448.136946973
PHUB001198 Score: 0.888	Coumaric acid-4'-O-glucuronide metabolite	C₁₅H₁₆O₉ Mono mass: 340.079432095
PHUB001409 Score: 0.883	Curcumin glucuronide metabolite	C₂₇H₂₈O₁₂ Mono mass: 544.158076342
PHUB002725 Score: 0.873	4-Methoxyrosmarinic acid-3-glucuronide metabolite	C₂₅H₂₆O₁₄ Mono mass: 550.132255517
PHUB002734 Score: 0.873	3',4-Dimethoxyrosmarinic acid-3-glucuronide metabolite	C₂₆H₂₈O₁₄ Mono mass: 564.147905582
PHUB000609 Score: 0.872	Ferulic acid-4'-O-glucoside precursor	C₁₆H₂₀O₉ Mono mass: 356.110732224
PHUB002672 Score: 0.87	Homovanillyl alcohol-4′-O-β-glucuronide metabolite	C₁₅H₂₀O₉ Mono mass: 344.110732224
PHUB002446 Score: 0.869	3'-Methoxyrosmarinic acid-4'-glucuronide metabolite	C₂₅H₂₆O₁₄ Mono mass: 550.132255517
PHUB002731 Score: 0.869	3',4-Dimethoxyrosmarinic acid-4'-glucuronide metabolite	C₂₆H₂₈O₁₄ Mono mass: 564.147905582
PHUB002732 Score: 0.869	3,3'-Dimethoxy rosmarinic acid-4'-glucuronide metabolite	C₂₆H₂₈O₁₄ Mono mass: 564.147905582
PHUB002742 Score: 0.869	4,4'-Dimethoxyrosmarinic acid-3-glucuronide metabolite	C₂₆H₂₈O₁₄ Mono mass: 564.147905582
PHUB001411 Score: 0.869	trans-Resveratrol 3-O-glucuronide metabolite	C₂₀H₂₀O₉ Mono mass: 404.110732224
PHUB001481 Score: 0.869	resveratrol-3-O-glucuronide metabolite	C₂₀H₂₀O₉ Mono mass: 404.110732224
PHUB001482 Score: 0.869	trans-resveratrol-5-O-glucuronide metabolite	C₂₀H₂₀O₉ Mono mass: 404.110732224
PHUB001504 Score: 0.869	cis-Resveratrol-3-O-glucuronide metabolite	C₂₀H₂₀O₉ Mono mass: 404.110732224
PHUB001536 Score: 0.869	trans-deoxyrhapontigenin-3-O-β-d-glucuronide metabolite	C₂₁H₂₂O₉ Mono mass: 418.126382288
PHUB002445 Score: 0.868	3,3'-Dimethoxyrosmarinic acid-4-glucuronide metabolite	C₂₆H₂₈O₁₄ Mono mass: 564.147905582
PHUB002713 Score: 0.868	Rosmarinic acid-3-glucuronide metabolite	C₂₄H₂₄O₁₄ Mono mass: 536.116605453
PHUB002716 Score: 0.868	3'-Methoxyrosmarinic acid-3-glucuronide metabolite	C₂₅H₂₆O₁₄ Mono mass: 550.132255517
PHUB002721 Score: 0.868	3-Methoxyrosmarinic acid-4-glucuronide metabolite	C₂₅H₂₆O₁₄ Mono mass: 550.132255517
PHUB001537 Score: 0.864	trans-deoxyrhapontin-5-O-β-d-glucuronide metabolite	C₂₇H₃₂O₁₄ Mono mass: 580.17920571
PHUB002714 Score: 0.864	Rosmarinic acid-4'-glucuronide metabolite	C₂₄H₂₄O₁₄ Mono mass: 536.116605453
PHUB002720 Score: 0.864	4-Methoxyrosmarinic acid-4'-glucuronide metabolite	C₂₅H₂₆O₁₄ Mono mass: 550.132255517
PHUB002724 Score: 0.864	4'-Methoxyrosmarinic acid-3-glucuronide metabolite	C₂₅H₂₆O₁₄ Mono mass: 550.132255517