Chemical Structure Search

Search by chemical structure

Mrv2104 06072104282D

23 24  0  0  0  0            999 V2000
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    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
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    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
    2.1434    2.0625    0.0000 C   0  0  0  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
   -0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    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
    2.8579    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    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
    1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 16  1  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  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 — 27 of approximately 27 results

PHUB000971 Score: 1.0	Carveol glucuronide metabolite	C₁₆H₂₄O₇ Mono mass: 328.152203113
PHUB002631 Score: 0.964	Perillyl-beta-D-glucuronide metabolite	C₁₆H₂₄O₇ Mono mass: 328.152203113
PHUB000994 Score: 0.921	Limonene-10-ol-glucuronide metabolite	C₁₆H₂₄O₇ Mono mass: 328.152203113
PHUB000997 Score: 0.865	Perillic acid glucuronide metabolite	C₁₆H₂₂O₈ Mono mass: 342.131467668
PHUB000938 Score: 0.864	Farnesol glucuronide metabolite	C₂₁H₃₄O₇ Mono mass: 398.230453435
PHUB002705 Score: 0.841	Perillic acid-8,9-diol glucuronide metabolite	C₁₆H₂₄O₁₀ Mono mass: 376.136946973
PHUB000992 Score: 0.826	Limonene-8,9-diol glucuronide metabolite	C₁₆H₂₆O₈ Mono mass: 346.162767797
PHUB002622 Score: 0.826	Limonene-8,9-diol glucuronide II metabolite	C₁₆H₂₆O₈ Mono mass: 346.162767797
PHUB002621 Score: 0.819	Limonene-8,9-diol glucuronide I metabolite	C₁₆H₂₆O₈ Mono mass: 346.162767797
PHUB000182 Score: 0.8	Oleanolic acid 3-O-glucuronide precursor	C₃₆H₅₆O₉ Mono mass: 632.392433383
PHUB000185 Score: 0.8	Soyasapogenol B precursor	C₅₉H₉₆O₂₉ Mono mass: 1268.603727071
PHUB000186 Score: 0.8	Soyasaponin A1 precursor	C₅₉H₉₆O₂₉ Mono mass: 1268.603727071
PHUB000187 Score: 0.8	Soyasaponin I precursor	C₄₈H₇₈O₁₈ Mono mass: 942.518815672
PHUB000188 Score: 0.795	Spinasaponin A precursor	C₄₂H₆₆O₁₄ Mono mass: 794.445256805
PHUB000189 Score: 0.779	Theasaponin precursor	C₅₉H₉₂O₂₇ Mono mass: 1232.582597702
PHUB000161 Score: 0.776	Azukisaponin III precursor	C₄₂H₆₆O₁₅ Mono mass: 810.440171425
PHUB002611 Score: 0.775	8,9-dihydroxy-p-mentha-1-en-7-oic acid glucuronide metabolite	C₁₆H₂₄O₁₀ Mono mass: 376.136946973
PHUB001820 Score: 0.768	linalool-glucuronic acid metabolite	C₁₆H₂₆O₇ Mono mass: 330.167853177
PHUB000184 Score: 0.764	Phaseoloside D precursor	C₆₅H₁₀₄O₃₁ Mono mass: 1380.656156569
PHUB002620 Score: 0.755	Limonene-1,2-diol glucuronide II metabolite	C₁₆H₂₆O₈ Mono mass: 346.162767797
PHUB002619 Score: 0.752	Limonene-1,2-diol glucuronide I metabolite	C₁₆H₂₆O₈ Mono mass: 346.162767797
PHUB002628 Score: 0.752	Dihydrocarveol glucuronide metabolite	C₁₆H₂₆O₇ Mono mass: 330.167853177
PHUB002321 Score: 0.746	Lactuside A precursor	C₂₁H₃₀O₉ Mono mass: 426.188982546
PHUB002615 Score: 0.741	hydroxy-p-menth-8-en-7-oic acid glucuronide II metabolite	C₁₆H₂₄O₉ Mono mass: 360.142032353
PHUB000948 Score: 0.733	Glycyrrhetinic acid 3-O-glucuronide metabolite	C₃₆H₅₄O₁₀ Mono mass: 646.371697939
PHUB002093 Score: 0.733	3 β-monoglucuronyl-18-β-glycyrrhetinic acid 34096-83-8 metabolite	C₃₆H₅₄O₁₀ Mono mass: 646.371697939
PHUB002630 Score: 0.731	p-mentha-8-en-7-ol glucuronide metabolite	C₁₆H₂₆O₇ Mono mass: 330.167853177
PHUB000171 Score: 0.724	Glycyrrhizin precursor metabolite	C₄₂H₆₂O₁₆ Mono mass: 822.403785916
PHUB002860 Score: 0.705	8-Deoxylactucin glucuronide metabolite	C₂₁H₂₄O₁₀ Mono mass: 436.136946973