Chemical Structure Search

Search by chemical structure

Mrv2104 06072104302D

26 28  0  0  1  0            999 V2000
    1.4358   -1.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1506   -1.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7148   -1.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7148   -2.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -2.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1506   -2.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8652   -2.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5798   -2.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5798   -1.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8652   -1.2427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2880   -1.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2880   -0.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0027   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7238   -0.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7238   -1.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0027   -1.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4384   -1.6548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4384   -0.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2880   -2.8973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8652   -3.7215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -3.7215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002   -1.2427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9569   -1.2357    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9569   -0.4108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7818   -1.2357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9569   -2.0606    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
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  2  0  0  0  0
  3 22  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  2  0  0  0  0
  8  9  2  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  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 45 results

PHUB001580 Score: 1.0	Quercetin 7-O-sulfate metabolite	C₁₅H₁₀O₁₀S Mono mass: 381.999467696
PHUB001874 Score: 0.951	Quercetin disulfate metabolite	C₁₅H₁₀O₁₃S₂ Mono mass: 461.95628273
PHUB001871 Score: 0.928	Quercetin 4'-O-sulfate metabolite	C₁₅H₁₀O₁₀S Mono mass: 381.999467696
PHUB001316 Score: 0.908	Quercetin 3'-O-sulfate metabolite	C₁₅H₁₀O₁₀S Mono mass: 381.999467696
PHUB003028 Score: 0.875	Apigenin 7-O-sulfate metabolite	C₁₅H₁₀O₈S Mono mass: 350.009638456
PHUB003030 Score: 0.863	Baicalein-7-O-sulfate metabolite	C₁₅H₁₀O₈S Mono mass: 350.009638456
PHUB002987 Score: 0.838	Luteolin-3'-O-Sulfate metabolite	C₁₅H₁₀O₉S Mono mass: 366.004553076
PHUB000694 Score: 0.835	Myricetin precursor	C₁₅H₁₀O₈ Mono mass: 318.037567282
PHUB000702 Score: 0.835	Quercetin 117-39-5 precursor metabolite	C₁₅H₁₀O₇ Mono mass: 302.042652662
PHUB000657 Score: 0.801	Fisetin precursor	C₁₅H₁₀O₆ Mono mass: 286.047738042
PHUB000652 Score: 0.796	6,8-Dihydroxykaempferol precursor	C₁₅H₁₀O₈ Mono mass: 318.037567282
PHUB002780 Score: 0.796	Herbacetin 527-95-7 precursor	C₁₅H₁₀O₇ Mono mass: 302.042652662
PHUB000662 Score: 0.795	Isorhamnetin precursor metabolite	C₁₆H₁₂O₇ Mono mass: 316.058302726
PHUB000721 Score: 0.795	Rhamnetin precursor	C₁₆H₁₂O₇ Mono mass: 316.058302726
PHUB000672 Score: 0.79	Kaempferol precursor	C₁₅H₁₀O₆ Mono mass: 286.047738042
PHUB000693 Score: 0.788	Morin precursor	C₁₅H₁₀O₇ Mono mass: 302.042652662
PHUB000647 Score: 0.781	3,7-Dimethylquercetin precursor	C₁₇H₁₄O₇ Mono mass: 330.073952791
PHUB000655 Score: 0.781	Axillarin precursor	C₁₇H₁₄O₈ Mono mass: 346.068867411
PHUB000658 Score: 0.778	Galangin precursor	C₁₅H₁₀O₅ Mono mass: 270.052823422
PHUB000671 Score: 0.768	Kaempferide precursor	C₁₆H₁₁O₆ Mono mass: 299.056111654
PHUB000857 Score: 0.758	6-Hydroxyluteolin precursor	C₁₅H₁₀O₇ Mono mass: 302.042652662
PHUB001876 Score: 0.758	Betuletol 35214-88-1 precursor	C₁₇H₁₄O₇ Mono mass: 330.073952791
PHUB000656 Score: 0.75	Chrysosplenetin precursor	C₁₉H₁₈O₈ Mono mass: 374.10016754
PHUB000692 Score: 0.745	3-O-Methylgalangin precursor	C₁₆H₁₂O₅ Mono mass: 284.068473486
PHUB000649 Score: 0.739	3-Methoxysinensetin precursor	C₂₁H₂₂O₈ Mono mass: 402.131467668
PHUB000892 Score: 0.739	Luteolin 491-70-3 precursor	C₁₅H₁₀O₆ Mono mass: 286.047738042
PHUB000648 Score: 0.734	3-Methoxynobiletin precursor	C₂₂H₂₄O₉ Mono mass: 432.142032353
PHUB000900 Score: 0.726	Nepetin precursor	C₁₆H₁₂O₇ Mono mass: 316.058302726
PHUB000659 Score: 0.723	Galangin 3,5,7-trimethyl ether precursor	C₁₈H₁₆O₅ Mono mass: 312.099773615
PHUB000905 Score: 0.719	Scutellarein precursor	C₁₅H₁₀O₆ Mono mass: 286.047738042