Chemical Structure Search

Search by chemical structure

Mrv2104 06072104272D

31 34  0  0  0  0            999 V2000
10015.114910012.3900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10018.685110016.1118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10013.690310012.3900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10012.263410014.8744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10010.834610012.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.120110011.9867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10010.834610015.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10009.403610014.8744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10009.403610013.2253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10010.833910014.8746    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10010.119410014.4621    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10010.119410013.6369    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10010.833910013.2245    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10011.548310013.6369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10011.548310014.4621    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10015.116110014.8711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10014.401610014.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10014.401610013.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10015.116110013.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10015.830510013.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10015.830510014.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10013.690610014.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10012.976010014.4585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10012.976010013.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10013.690510013.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10017.971710015.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10017.257210016.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10016.542710015.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10016.542610014.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10017.257110014.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10017.971710014.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 26  2  1  0  0  0  0
 25  3  1  0  0  0  0
 23  4  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10  7  1  1  0  0  0
 11  8  1  6  0  0  0
 12  9  1  1  0  0  0
 13  5  1  6  0  0  0
 15  4  1  6  0  0  0
  1 19  2  0  0  0  0
 17 22  2  0  0  0  0
 25 18  2  0  0  0  0
 21 29  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 100 results

PHUB000865 Score: 1.0	Apigenin 7-O-glucoside precursor	C₂₁H₂₀O₁₀ Mono mass: 432.105646844
PHUB000888 Score: 0.99	Isorhoifolin precursor	C₂₇H₃₀O₁₄ Mono mass: 578.163555646
PHUB001923 Score: 0.99	Apigenin 7-O-rutinoside 552-57-8 precursor	C₂₇H₃₀O₁₄ Mono mass: 578.163555646
PHUB000903 Score: 0.98	Rhoifolin precursor	C₂₇H₃₀O₁₄ Mono mass: 578.163555646
PHUB000867 Score: 0.971	Apiin 26544-34-3 precursor	C₂₆H₂₈O₁₄ Mono mass: 564.147905582
PHUB000896 Score: 0.961	Luteolin 7-O-glucoside 5373-11-5 precursor	C₂₁H₂₀O₁₁ Mono mass: 448.100561464
PHUB000691 Score: 0.952	Kaempferol 7-O-glucoside precursor	C₂₁H₂₀O₁₁ Mono mass: 448.100561464
PHUB000899 Score: 0.952	Luteolin 7-O-rutinoside 25694-72-8 precursor	C₂₇H₃₀O₁₅ Mono mass: 594.158470266
PHUB000876 Score: 0.947	Chrysoeriol 7-O-glucoside precursor	C₂₂H₂₂O₁₁ Mono mass: 462.116211528
PHUB000881 Score: 0.947	Diosmin precursor	C₂₈H₃₂O₁₅ Mono mass: 608.17412033
PHUB000894 Score: 0.938	Luteolin 7-O-(2-apiosyl-glucoside) 63808-23-1 precursor	C₂₆H₂₈O₁₅ Mono mass: 580.142820202
PHUB002574 Score: 0.938	Graveobioside A 63808-23-1 precursor	C₂₆H₂₈O₁₅ Mono mass: 580.142820202
PHUB000875 Score: 0.925	Chrysoeriol 7-O-apiosyl-glucoside 33579-63-4 precursor	C₂₇H₃₀O₁₅ Mono mass: 594.158470266
PHUB000669 Score: 0.908	Isorhamnetin 7-O-rhamnoside precursor	C₂₂H₂₂O₁₂ Mono mass: 478.111126148
PHUB000858 Score: 0.908	6-Hydroxyluteolin 7-O-rhamnoside precursor	C₂₁H₂₀O₁₁ Mono mass: 448.100561464
PHUB000866 Score: 0.904	Apigenin 7-O-glucuronide metabolite	C₂₁H₁₈O₁₁ Mono mass: 446.0849114
PHUB000863 Score: 0.9	Apigenin 7-O-(6''-malonyl-apiosyl-glucoside) precursor	C₂₉H₃₀O₁₇ Mono mass: 650.148299506
PHUB000719 Score: 0.896	Quercetin 7,4'-O-diglucoside precursor	C₂₇H₃₀O₁₇ Mono mass: 626.148299506
PHUB000864 Score: 0.888	Apigenin 7-O-diglucuronide precursor metabolite	C₂₇H₂₆O₁₇ Mono mass: 622.116999377
PHUB000897 Score: 0.872	Luteolin 7-O-glucuronide precursor metabolite	C₂₁H₁₈O₁₂ Mono mass: 462.07982602
PHUB000898 Score: 0.872	Luteolin 7-O-malonyl-glucoside precursor	C₂₄H₂₂O₁₄ Mono mass: 534.100955388
PHUB000697 Score: 0.87	Myricetin 3-O-glucoside precursor	C₂₁H₂₀O₁₃ Mono mass: 480.090390704
PHUB000727 Score: 0.869	Spiraeoside precursor	C₂₁H₂₀O₁₂ Mono mass: 464.095476084
PHUB000729 Score: 0.869	Quercetin 4'-O-glucoside 20229-56-5 precursor	C₂₁H₂₀O₁₂ Mono mass: 464.095476084
PHUB000874 Score: 0.865	Chrysoeriol 7-O-(6''-malonyl-glucoside) precursor	C₂₅H₂₄O₁₄ Mono mass: 548.116605453
PHUB000893 Score: 0.861	Luteolin 7-O-(2-apiosyl-6-malonyl)-glucoside precursor	C₂₉H₃₀O₁₈ Mono mass: 666.143214126
PHUB000673 Score: 0.857	Kaempferol 3,7,4'-O-triglucoside precursor	C₃₃H₄₀O₂₁ Mono mass: 772.206208308
PHUB000674 Score: 0.857	Kaempferol 3,7-O-diglucoside precursor	C₂₇H₃₀O₁₆ Mono mass: 610.153384886
PHUB000680 Score: 0.857	Kaempferol 3-O-galactoside 7-O-rhamnoside precursor	C₂₇H₃₀O₁₅ Mono mass: 594.158470266
PHUB000873 Score: 0.853	Chrysoeriol 7-O-(6''-malonyl-apiosyl-glucoside) precursor	C₃₀H₃₂O₁₈ Mono mass: 680.15886419
PHUB000668 Score: 0.85	Isorhamnetin 4'-O-glucoside 58902-89-9 precursor metabolite	C₂₂H₂₂O₁₂ Mono mass: 478.111126148
PHUB000676 Score: 0.843	Kaempferol 3-O-(2''-rhamnosyl-galactoside) 7-O-rhamnoside precursor	C₃₃H₄₀O₁₉ Mono mass: 740.216379068
PHUB000688 Score: 0.843	Kaempferol 3-O-sophoroside 7-O-glucoside precursor	C₃₃H₄₀O₂₁ Mono mass: 772.206208308