Chemical Structure Search

Search by chemical structure

Mrv2104 04202210252D

23 25  0  0  0  0            999 V2000
    7.0669   -6.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0669   -5.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7813   -6.9443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3525   -6.9443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7813   -5.2943    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    6.3525   -5.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6379   -6.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4959   -5.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6379   -5.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2103   -5.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9248   -5.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2103   -4.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6393   -5.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9248   -4.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6393   -4.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4959   -6.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2103   -6.9443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3536   -4.0568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9248   -3.2317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3525   -7.7693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9235   -5.2943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6393   -2.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3536   -5.7068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3 16  2  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  6  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 16  8  1  0  0  0  0
  7  9  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 14 19  1  0  0  0  0
  4 20  1  0  0  0  0
  9 21  1  0  0  0  0
 19 22  1  0  0  0  0
 13 23  1  0  0  0  0
M  CHG  1   5   1
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 40 results

PHUB001419 Score: 1.0	Petunidin precursor metabolite	C₁₆H₁₃O₇ Mono mass: 317.065579179
PHUB001455 Score: 0.992	Malvidin precursor	C₁₇H₁₅O₇ Mono mass: 331.081229243
PHUB001626 Score: 0.992	Peonidin precursor	C₁₆H₁₃O₆ Mono mass: 301.070664559
PHUB002694 Score: 0.992	3'-Methoxycyanidin metabolite	C₁₆H₁₃O₆ Mono mass: 301.070664559
PHUB002695 Score: 0.969	4'-Methoxycyanidin metabolite	C₁₆H₁₃O₆ Mono mass: 301.070664559
PHUB000483 Score: 0.924	Cyanidin precursor	C₁₅H₁₁O₆ Mono mass: 287.055014494
PHUB001418 Score: 0.924	Delphinidin precursor	C₁₅H₁₁O₇ Mono mass: 303.049929114
PHUB000505 Score: 0.863	Pelargonidin precursor	C₁₅H₁₁O₅ Mono mass: 271.060099874
PHUB000662 Score: 0.828	Isorhamnetin precursor metabolite	C₁₆H₁₂O₇ Mono mass: 316.058302726
PHUB000721 Score: 0.794	Rhamnetin precursor	C₁₆H₁₂O₇ Mono mass: 316.058302726
PHUB000694 Score: 0.771	Myricetin precursor	C₁₅H₁₀O₈ Mono mass: 318.037567282
PHUB000702 Score: 0.771	Quercetin 117-39-5 precursor metabolite	C₁₅H₁₀O₇ Mono mass: 302.042652662
PHUB000657 Score: 0.755	Fisetin precursor	C₁₅H₁₀O₆ Mono mass: 286.047738042
PHUB000910 Score: 0.755	Tricin precursor	C₁₇H₁₄O₇ Mono mass: 330.073952791
PHUB000890 Score: 0.755	Jaceosidin precursor	C₁₇H₁₄O₇ Mono mass: 330.073952791
PHUB000871 Score: 0.753	Chrysoeriol precursor	C₁₆H₁₂O₆ Mono mass: 300.063388106
PHUB000656 Score: 0.753	Chrysosplenetin precursor	C₁₉H₁₈O₈ Mono mass: 374.10016754
PHUB000671 Score: 0.752	Kaempferide precursor	C₁₆H₁₁O₆ Mono mass: 299.056111654
PHUB000882 Score: 0.75	Eupatilin precursor	C₁₈H₁₆O₇ Mono mass: 344.089602855
PHUB000647 Score: 0.747	3,7-Dimethylquercetin precursor	C₁₇H₁₄O₇ Mono mass: 330.073952791
PHUB000655 Score: 0.747	Axillarin precursor	C₁₇H₁₄O₈ Mono mass: 346.068867411
PHUB000885 Score: 0.743	Geraldone precursor	C₁₆H₁₂O₅ Mono mass: 284.068473486
PHUB000877 Score: 0.742	Cirsilineol precursor	C₁₈H₁₆O₇ Mono mass: 344.089602855
PHUB002995 Score: 0.742	5,4′-didemethylsinensetin metabolite	C₁₈H₁₆O₇ Mono mass: 344.089602855
PHUB001876 Score: 0.741	Betuletol 35214-88-1 precursor	C₁₇H₁₄O₇ Mono mass: 330.073952791
PHUB000649 Score: 0.74	3-Methoxysinensetin precursor	C₂₁H₂₂O₈ Mono mass: 402.131467668
PHUB000900 Score: 0.736	Nepetin precursor	C₁₆H₁₂O₇ Mono mass: 316.058302726
PHUB000880 Score: 0.734	Diosmetin precursor	C₁₆H₁₂O₆ Mono mass: 300.063388106
PHUB000902 Score: 0.731	Pebrellin precursor	C₁₉H₁₈O₈ Mono mass: 374.10016754
PHUB000906 Score: 0.729	Sinensetin precursor	C₂₀H₂₀O₇ Mono mass: 372.120902984
PHUB002988 Score: 0.727	5'-Demethylnobiletin 2174-59-6 metabolite	C₂₀H₂₀O₈ Mono mass: 388.115817604
PHUB000883 Score: 0.724	Eupatorin precursor	C₁₈H₁₆O₇ Mono mass: 344.089602855
PHUB002994 Score: 0.724	5,3′-didemethylsinensetin metabolite	C₁₈H₁₆O₇ Mono mass: 344.089602855