Chemical Structure Search

Search by chemical structure

Mrv2104 09152309552D

24 25  0  0  0  0            999 V2000
   -1.3733    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6589    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6589    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3733    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0878    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0878    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3733    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3733    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1983    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5484    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3733   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6589   -0.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7693   -0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4838   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4838   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7693   -2.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0552   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0552   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7693   -3.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0552   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4838   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1983   -2.4747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1983   -0.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7693    0.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 10  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 15 22  1  0  0  0  0
 14 23  1  0  0  0  0
 19 21  1  0  0  0  0
 13 24  1  0  0  0  0
 18 12  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 60 results

PHUB000992 Score: 1.0	Limonene-8,9-diol glucuronide metabolite	C₁₆H₂₆O₈ Mono mass: 346.162767797
PHUB002622 Score: 1.0	8-hydroxylimonene-9-glucuronide metabolite	C₁₆H₂₆O₈ Mono mass: 346.162767797
PHUB002621 Score: 0.992	9-hydroxylimonene-8-glucuronide metabolite	C₁₆H₂₆O₈ Mono mass: 346.162767797
PHUB000185 Score: 0.946	Soyasapogenol B precursor	C₅₉H₉₆O₂₉ Mono mass: 1268.603727071
PHUB000186 Score: 0.946	Soyasaponin A1 precursor	C₅₉H₉₆O₂₉ Mono mass: 1268.603727071
PHUB000187 Score: 0.946	Soyasaponin I precursor	C₄₈H₇₈O₁₈ Mono mass: 942.518815672
PHUB000182 Score: 0.931	Oleanolic acid 3-O-glucuronide precursor	C₃₆H₅₆O₉ Mono mass: 632.392433383
PHUB003062 Score: 0.925	9-Hydroxyperillic acid-8-glucuronide metabolite	C₁₆H₂₄O₁₀ Mono mass: 376.136946973
PHUB000188 Score: 0.924	Spinasaponin A precursor	C₄₂H₆₆O₁₄ Mono mass: 794.445256805
PHUB000161 Score: 0.917	Azukisaponin III precursor	C₄₂H₆₆O₁₅ Mono mass: 810.440171425
PHUB002619 Score: 0.896	1-Hydroxylimonene-2-glucuronide metabolite	C₁₆H₂₆O₈ Mono mass: 346.162767797
PHUB002628 Score: 0.896	Dihydrocarveol glucuronide metabolite	C₁₆H₂₆O₇ Mono mass: 330.167853177
PHUB002615 Score: 0.882	dihydroperillic acid-2-glucuronide metabolite	C₁₆H₂₄O₉ Mono mass: 360.142032353
PHUB000994 Score: 0.881	Limonene-10-glucuronide metabolite	C₁₆H₂₄O₇ Mono mass: 328.152203113
PHUB002620 Score: 0.872	2-Hydroxylimonene-1-glucuronide metabolite	C₁₆H₂₆O₈ Mono mass: 346.162767797
PHUB002630 Score: 0.872	p-mentha-8-en-7-ol glucuronide metabolite	C₁₆H₂₆O₇ Mono mass: 330.167853177
PHUB000184 Score: 0.871	Phaseoloside D precursor	C₆₅H₁₀₄O₃₁ Mono mass: 1380.656156569
PHUB002611 Score: 0.859	8-hydroxyperillic acid-9-glucuronide metabolite	C₁₆H₂₄O₁₀ Mono mass: 376.136946973
PHUB000948 Score: 0.858	Glycyrrhetinic acid 3-O-glucuronide metabolite	C₃₆H₅₄O₁₀ Mono mass: 646.371697939
PHUB002093 Score: 0.858	3 β-monoglucuronyl-18-β-glycyrrhetinic acid 34096-83-8 metabolite	C₃₆H₅₄O₁₀ Mono mass: 646.371697939
PHUB000171 Score: 0.846	Glycyrrhizin precursor metabolite	C₄₂H₆₂O₁₆ Mono mass: 822.403785916
PHUB002631 Score: 0.83	Perillyl-beta-D-glucuronide metabolite	C₁₆H₂₄O₇ Mono mass: 328.152203113
PHUB000971 Score: 0.826	Carveol glucuronide metabolite	C₁₆H₂₄O₇ Mono mass: 328.152203113
PHUB001016 Score: 0.823	Menthol glucuronide 79466-08-3 metabolite	C₁₆H₂₈O₇ Mono mass: 332.183503242
PHUB001021 Score: 0.823	8-hydroxymenthol-3-glucuronide metabolite	C₁₆H₂₈O₈ Mono mass: 348.178417862
PHUB002624 Score: 0.823	8-hydroxy-p-menthan-7-oic acid-9-glucuronide metabolite	C₁₆H₂₆O₁₀ Mono mass: 378.152597037
PHUB003074 Score: 0.823	menthol-9-glucuronide metabolite	C₁₆H₂₈O₈ Mono mass: 348.178417862
PHUB003075 Score: 0.823	9-hydroxymenthol-3-glucuronide metabolite	C₁₆H₂₈O₈ Mono mass: 348.178417862
PHUB000189 Score: 0.82	Theasaponin precursor	C₅₉H₉₂O₂₇ Mono mass: 1232.582597702
PHUB002613 Score: 0.817	2-hydroxy-p-menthan-7-oic acid glucuronide metabolite	C₁₆H₂₆O₉ Mono mass: 362.157682417
PHUB002625 Score: 0.815	9-hydroxy-p-menthan-7-oic acid-8-glucuronide metabolite	C₁₆H₂₆O₁₀ Mono mass: 378.152597037
PHUB003072 Score: 0.815	menthol-8-glucuronide metabolite	C₁₆H₂₈O₈ Mono mass: 348.178417862