Chemical Structure Search

Search by chemical structure

Mrv2104 06072104272D

24 26  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    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
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  8  2  0  0  0  0
  5 13  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  2  0  0  0  0
  7 11  2  0  0  0  0
  7 14  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 18  1  0  0  0  0
 10 15  1  0  0  0  0
 10 19  2  0  0  0  0
 11 17  1  0  0  0  0
 11 20  1  0  0  0  0
 12 24  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  2  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 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 — 30 of approximately 69 results

PHUB000890 Score: 1.0	Jaceosidin precursor	C₁₇H₁₄O₇ Mono mass: 330.073952791
PHUB000882 Score: 0.993	Eupatilin precursor	C₁₈H₁₆O₇ Mono mass: 344.089602855
PHUB000900 Score: 0.98	Nepetin precursor	C₁₆H₁₂O₇ Mono mass: 316.058302726
PHUB000877 Score: 0.967	Cirsilineol precursor	C₁₈H₁₆O₇ Mono mass: 344.089602855
PHUB002995 Score: 0.967	5,4′-didemethylsinensetin metabolite	C₁₈H₁₆O₇ Mono mass: 344.089602855
PHUB000906 Score: 0.949	Sinensetin precursor	C₂₀H₂₀O₇ Mono mass: 372.120902984
PHUB000878 Score: 0.948	Cirsiliol precursor	C₁₇H₁₄O₇ Mono mass: 330.073952791
PHUB000883 Score: 0.948	Eupatorin precursor	C₁₈H₁₆O₇ Mono mass: 344.089602855
PHUB002994 Score: 0.948	5,3′-didemethylsinensetin metabolite	C₁₈H₁₆O₇ Mono mass: 344.089602855
PHUB000871 Score: 0.939	Chrysoeriol precursor	C₁₆H₁₂O₆ Mono mass: 300.063388106
PHUB000886 Score: 0.932	Hispidulin precursor	C₁₆H₁₂O₆ Mono mass: 300.063388106
PHUB000910 Score: 0.927	Tricin precursor	C₁₇H₁₄O₇ Mono mass: 330.073952791
PHUB000857 Score: 0.926	6-Hydroxyluteolin precursor	C₁₅H₁₀O₇ Mono mass: 302.042652662
PHUB000880 Score: 0.919	Diosmetin precursor	C₁₆H₁₂O₆ Mono mass: 300.063388106
PHUB000879 Score: 0.908	Cirsimaritin precursor	C₁₇H₁₄O₆ Mono mass: 314.079038171
PHUB000885 Score: 0.905	Geraldone precursor	C₁₆H₁₂O₅ Mono mass: 284.068473486
PHUB000902 Score: 0.897	Pebrellin precursor	C₁₉H₁₈O₈ Mono mass: 374.10016754
PHUB002988 Score: 0.892	5'-Demethylnobiletin 2174-59-6 metabolite	C₂₀H₂₀O₈ Mono mass: 388.115817604
PHUB000908 Score: 0.891	Tetramethylscutellarein precursor	C₁₉H₁₈O₆ Mono mass: 342.1103383
PHUB000662 Score: 0.888	Isorhamnetin precursor metabolite	C₁₆H₁₂O₇ Mono mass: 316.058302726
PHUB000901 Score: 0.881	Nobiletin precursor	C₂₁H₂₂O₈ Mono mass: 402.131467668
PHUB002990 Score: 0.881	4'-Demethylnobiletin metabolite	C₂₀H₂₀O₈ Mono mass: 388.115817604
PHUB000909 Score: 0.879	Thymonin precursor	C₁₈H₁₆O₈ Mono mass: 360.084517475
PHUB000892 Score: 0.878	Luteolin 491-70-3 precursor	C₁₅H₁₀O₆ Mono mass: 286.047738042
PHUB000905 Score: 0.878	Scutellarein precursor	C₁₅H₁₀O₆ Mono mass: 286.047738042
PHUB001876 Score: 0.869	Betuletol 35214-88-1 precursor	C₁₇H₁₄O₇ Mono mass: 330.073952791
PHUB000868 Score: 0.865	Baicalein precursor	C₁₅H₁₀O₅ Mono mass: 270.052823422
PHUB002989 Score: 0.863	3'-Demethylnobiletin metabolite	C₂₀H₂₀O₈ Mono mass: 388.115817604
PHUB002991 Score: 0.863	3′,4′-didemethylnobiletin metabolite	C₁₉H₁₈O₈ Mono mass: 374.10016754
PHUB000655 Score: 0.858	Axillarin precursor	C₁₇H₁₄O₈ Mono mass: 346.068867411
PHUB000656 Score: 0.851	Chrysosplenetin precursor	C₁₉H₁₈O₈ Mono mass: 374.10016754
PHUB000859 Score: 0.845	7,3',4'-Trihydroxyflavone precursor	C₁₅H₁₀O₅ Mono mass: 270.052823422