Chemical Structure Search

Search by chemical structure

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 — 21 of approximately 21 results

PHUB000538 Score: 1.0	4-Ethylcatechol precursor metabolite	C₈H₁₀O₂ Mono mass: 138.068079562
PHUB001321 Score: 0.882	3'-Hydroxytyrosol 10597-60-1 precursor metabolite	C₈H₁₀O₃ Mono mass: 154.062994182
PHUB001698 Score: 0.882	Hydroxytyrosol 10597-60-1 precursor	C₈H₁₀O₃ Mono mass: 154.062994182
PHUB002105 Score: 0.882	test2	C₉H₁₂O₂ Mono mass: 152.083729626
PHUB000544 Score: 0.844	4-Methylcatechol precursor metabolite	C₇H₈O₂ Mono mass: 124.052429498
PHUB000775 Score: 0.833	Dopamine precursor	C₈H₁₁NO₂ Mono mass: 153.078978598
PHUB000540 Score: 0.822	4-Ethylphenol metabolite	C₈H₁₀O Mono mass: 122.073164942
PHUB000539 Score: 0.818	4-Ethylguaiacol precursor	C₉H₁₂O₂ Mono mass: 152.083729626
PHUB001500 Score: 0.796	Lunularine metabolite	C₁₄H₁₄O₂ Mono mass: 214.099379691
PHUB001561 Score: 0.789	Dihydro-piceatannol precursor	C₁₄H₁₄O₄ Mono mass: 246.089208931
PHUB002609 Score: 0.784	2-(3-hydroxyphenyl)-ethanol metabolite	C₈H₁₀O₂ Mono mass: 138.068079562
PHUB001323 Score: 0.754	Dihydro-resveratrol precursor metabolite	C₁₄H₁₄O₃ Mono mass: 230.094294311
PHUB001440 Score: 0.75	Homovanillyl alcohol 2380-78-1 precursor	C₉H₁₂O₃ Mono mass: 168.078644246
PHUB001371 Score: 0.74	Tyrosol 501-94-0 precursor metabolite	C₈H₁₀O₂ Mono mass: 138.068079562
PHUB000533 Score: 0.729	3-Methylcatechol precursor metabolite	C₇H₈O₂ Mono mass: 124.052429498
PHUB000606 Score: 0.726	Eugenol precursor	C₁₀H₁₂O₂ Mono mass: 164.083729626
PHUB001890 Score: 0.725	Chavicol 501-92-8 precursor	C₉H₁₀O Mono mass: 134.073164942
PHUB000031 Score: 0.722	Carvacrol precursor	C₁₀H₁₄O Mono mass: 150.104465071
PHUB000631 Score: 0.722	Protocatechuic aldehyde precursor	C₇H₆O₃ Mono mass: 138.031694053
PHUB001260 Score: 0.722	Protocatechualdehyde 139-85-5 metabolite	C₇H₆O₃ Mono mass: 138.031694053
PHUB001787 Score: 0.719	2,3-Dihydroxy-p-cymene metabolite	C₁₀H₁₄O₂ Mono mass: 166.099379691
PHUB000527 Score: 0.714	3',4'-Dihydroxyphenylacetic acid 102-32-9 precursor metabolite	C₈H₈O₄ Mono mass: 168.042258738
PHUB001669 Score: 0.703	3,4-Dihydroxyphenylglycol precursor	C₈H₁₀O₄ Mono mass: 170.057908802