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Delphinidin 3-O-(6"-malonyl-glucoside)
  Mrv2104 06072104312D

39 42  0  0  1  0            999 V2000
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0012   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012   -1.2374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2374    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    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    1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2374    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
    2.1434    1.2374    0.0000 O   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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    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  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  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
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 20 27  1  0  0  0  0
 27 28  2  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 29 37  1  0  0  0  0
 15 38  1  0  0  0  0
  2 38  1  0  0  0  0
 38 39  1  6  0  0  0
M  CHG  1  12  -1
M  END

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(+)-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

PHUB000704 Score: 0.94	Quercetin 3-O-(6''-malonyl-glucoside) precursor	C₂₄H₂₂O₁₅ Mono mass: 550.095870008
PHUB000677 Score: 0.924	Kaempferol 3-O-(6''-malonyl-glucoside) precursor	C₂₄H₂₂O₁₄ Mono mass: 534.100955388
PHUB000705 Score: 0.918	Quercetin 3-O-(6''-malonyl-glucoside) 7-O-glucoside precursor	C₃₀H₃₂O₂₀ Mono mass: 712.14869343
PHUB000707 Score: 0.909	Quercetin 3-O-acetyl-rhamnoside precursor	C₂₃H₂₂O₁₂ Mono mass: 490.111126148
PHUB000679 Score: 0.904	Kaempferol 3-O-acetyl-glucoside precursor	C₂₃H₂₂O₁₂ Mono mass: 490.111126148
PHUB000706 Score: 0.898	Quercetin 3-O-(6''-acetyl-galactoside) 7-O-rhamnoside precursor	C₂₉H₃₂O₁₇ Mono mass: 652.16394957
PHUB000678 Score: 0.882	Kaempferol 3-O-(6''-acetyl-galactoside) 7-O-rhamnoside precursor	C₂₉H₃₂O₁₆ Mono mass: 636.16903495
PHUB000698 Score: 0.876	Myricetin 3-O-rutinoside precursor	C₂₇H₃₀O₁₇ Mono mass: 626.148299506
PHUB000709 Score: 0.876	Quercetin 3-O-glucosyl-rhamnosyl-galactoside precursor	C₃₃H₄₀O₂₁ Mono mass: 772.206208308
PHUB000710 Score: 0.876	Quercetin 3-O-glucosyl-rhamnosyl-glucoside precursor	C₃₃H₄₀O₂₁ Mono mass: 772.206208308
PHUB000711 Score: 0.876	Quercetin 3-O-glucosyl-xyloside precursor	C₂₆H₂₈O₁₆ Mono mass: 596.137734822
PHUB000714 Score: 0.876	Quercetin 3-O-rhamnosyl-rhamnosyl-glucoside precursor	C₃₃H₄₀O₂₀ Mono mass: 756.211293688
PHUB000722 Score: 0.876	Rutin precursor	C₂₇H₃₀O₁₆ Mono mass: 610.153384886
PHUB000717 Score: 0.872	Quercetin 3-O-xylosyl-glucuronide precursor	C₂₆H₂₆O₁₇ Mono mass: 610.116999377
PHUB000873 Score: 0.871	Chrysoeriol 7-O-(6''-malonyl-apiosyl-glucoside) precursor	C₃₀H₃₂O₁₈ Mono mass: 680.15886419
PHUB000713 Score: 0.869	Quercetin 3-O-rhamnosyl-galactoside precursor	C₂₇H₃₀O₁₆ Mono mass: 610.153384886
PHUB000715 Score: 0.869	Quercetin 3-O-sophoroside precursor	C₂₇H₃₀O₁₇ Mono mass: 626.148299506
PHUB000718 Score: 0.869	Quercetin 3-O-xylosyl-rutinoside precursor	C₃₂H₃₈O₂₀ Mono mass: 742.195643624
PHUB000660 Score: 0.867	Quercetin 3-O-galactoside precursor metabolite	C₂₁H₂₀O₁₂ Mono mass: 464.095476084
PHUB000661 Score: 0.867	Isoquercitrin 482-35-9 precursor	C₂₁H₂₀O₁₂ Mono mass: 464.095476084
PHUB000696 Score: 0.867	Myricetin 3-O-galactoside precursor	C₂₁H₂₀O₁₃ Mono mass: 480.090390704
PHUB000699 Score: 0.867	Myricitrin precursor	C₂₁H₂₀O₁₂ Mono mass: 464.095476084
PHUB000720 Score: 0.867	Quercitrin precursor	C₂₁H₂₀O₁₁ Mono mass: 448.100561464
PHUB000663 Score: 0.865	Isorhamnetin 3-O-galactoside precursor	C₂₂H₂₂O₁₂ Mono mass: 478.111126148
PHUB000664 Score: 0.865	Isorhamnetin 3-O-glucoside precursor	C₂₂H₂₂O₁₂ Mono mass: 478.111126148
PHUB000667 Score: 0.865	Isorhamnetin 3-O-rutinoside precursor	C₂₂H₂₂O₁₁ Mono mass: 462.116211528
PHUB000726 Score: 0.862	Spinacetin 3-O-glucosyl-(1->6)-glucoside precursor	C₂₉H₃₄O₁₈ Mono mass: 670.174514255
PHUB000863 Score: 0.861	Apigenin 7-O-(6''-malonyl-apiosyl-glucoside) precursor	C₂₉H₃₀O₁₇ Mono mass: 650.148299506
PHUB000504 Score: 0.859	Cyanidin 3-O-rutinoside precursor	C₂₇H₃₁O₁₅ Mono mass: 595.165746718
PHUB000724 Score: 0.859	Spinacetin 3-O-(2''-p-coumaroylglucosyl)(1->6)-[apiosyl(1->2)]-glucoside precursor	C₄₃H₄₈O₂₄ Mono mass: 948.253552426