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Mrv2104 06072104183D

73 81  0  0  0  0            999 V2000
   10.6678    1.6493   -0.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6612    3.4425   -1.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4103   -3.2722    0.8387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2191    1.7049   -4.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1717   -0.9574    2.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0167    0.7842    1.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7299   -1.5430   -0.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6739   -1.4699   -0.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7896    0.2175   -1.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5810    1.3699    1.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3042    1.7041    1.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3920    0.8809    2.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2909    2.2937    0.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7704    1.1989   -0.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7333   -1.0767    0.8413 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6763   -0.8128   -1.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5573   -3.2413    2.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8496    2.5590    1.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0491   -0.7526   -0.8471 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0605    0.2547   -0.3142 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4906    2.1834   -0.8952 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.1714   -1.8430    1.2090 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7342    0.7808   -3.5245 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3021   -0.9376    0.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3666    0.3121    0.6911 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4644   -0.5390    0.0437 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5747    0.5804    0.5764 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5170    0.0797   -0.7930 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6015    0.1884   -1.8212 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5972   -2.4114    1.1146 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5962    1.4560    0.8427 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1965    1.5708   -1.2806 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.5234   -1.1748    1.3542 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.2197    0.5563   -3.7173 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.7632   -0.9385    1.4271 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.3531    0.3101    1.6012 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.7007   -0.3367   -2.5898 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.1058   -0.2662    0.1128 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3413   -0.8762   -1.0341 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.2715    0.5737    2.6271 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.8200   -1.5772   -2.5849 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2182   -1.0276    1.0215 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0211    0.1783    1.4679 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4793   -0.6675   -0.2393 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1533   -1.6821   -0.5666 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.0634   -0.2953    2.4109 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4031   -1.1242   -2.3256 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5849    0.5130    0.0871 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4826   -0.0383    1.4643 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2748    1.2219   -0.1329 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5197    1.2009   -1.4202 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3948   -4.5604    2.0297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5725    3.7713    1.2456 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2121   -1.2903    0.1371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8118    1.8293   -3.6322 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7970   -0.6976    2.3205 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5423    0.8425    2.0937 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0399   -0.6187   -2.7168 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7968    1.0845    0.2425 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1999   -1.7410   -1.7072 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7496    0.2920    3.9235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9694   -2.1662   -3.8395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3591   -1.4945    2.0155 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7200    1.4357   -2.7663 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2232   -0.7591   -0.0932 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4742   -1.6666    2.3885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0252   -0.3963   -3.4771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6710    0.2208    1.0985 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4260   -2.5721    0.4268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2888    1.6041    0.4960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3894   -0.0860    1.2326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4071   -0.3065   -1.2085 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8815   -0.0255   -1.3024 O   0  0  0  0  0  0  0  0  0  0  0  0
 20  1  1  6  0  0  0
 21  2  1  6  0  0  0
 22  3  1  1  0  0  0
 23  4  1  6  0  0  0
 49  5  1  1  0  0  0
 50  6  1  1  0  0  0
  7  8  1  0  0  0  0
  7 24  2  0  0  0  0
 26  8  1  6  0  0  0
  9 14  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 27 11  1  1  0  0  0
 12 49  1  0  0  0  0
 13 50  1  0  0  0  0
 14 51  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 28 16  1  1  0  0  0
 29 16  1  1  0  0  0
 30 17  1  1  0  0  0
 17 52  1  0  0  0  0
 31 18  1  1  0  0  0
 18 53  1  0  0  0  0
 19 20  1  0  0  0  0
 19 65  1  0  0  0  0
 21 32  1  0  0  0  0
 21 51  1  0  0  0  0
 22 33  1  0  0  0  0
 22 66  1  0  0  0  0
 23 34  1  0  0  0  0
 23 67  1  0  0  0  0
 24 49  1  0  0  0  0
 25 68  1  1  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 49  1  0  0  0  0
 28 50  1  0  0  0  0
 32 29  1  1  0  0  0
 29 73  1  0  0  0  0
 30 35  1  0  0  0  0
 30 69  1  0  0  0  0
 31 43  1  0  0  0  0
 31 70  1  0  0  0  0
 32 50  1  0  0  0  0
 33 36  1  0  0  0  0
 33 54  1  6  0  0  0
 34 37  1  0  0  0  0
 34 55  1  1  0  0  0
 35 38  1  0  0  0  0
 35 56  1  1  0  0  0
 36 40  1  0  0  0  0
 36 57  1  1  0  0  0
 37 41  1  0  0  0  0
 37 58  1  6  0  0  0
 38 39  1  0  0  0  0
 38 59  1  1  0  0  0
 39 45  1  0  0  0  0
 39 60  1  1  0  0  0
 40 46  1  0  0  0  0
 40 61  1  1  0  0  0
 41 47  1  0  0  0  0
 41 62  1  6  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 63  1  1  0  0  0
 43 71  1  6  0  0  0
 44 48  1  0  0  0  0
 44 72  1  6  0  0  0
 45 65  1  1  0  0  0
 45 69  1  0  0  0  0
 46 66  1  0  0  0  0
 46 71  1  6  0  0  0
 47 67  1  0  0  0  0
 47 72  1  1  0  0  0
 48 68  1  1  0  0  0
 48 70  1  0  0  0  0
 51 64  1  6  0  0  0
 51 73  1  0  0  0  0
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 31 results

PHUB000019 Score: 1.0	Trigonelloside C precursor	C₅₁H₈₄O₂₂ Mono mass: 1048.545424345
PHUB002575 Score: 1.0	Protodioscin 55056-80-9 precursor	C₅₁H₈₄O₂₂ Mono mass: 1048.545424345
PHUB002889 Score: 1.0	Avenacoside A precursor	C₅₁H₈₂O₂₃ Mono mass: 1062.5246889
PHUB000015 Score: 0.883	Nuatigenin precursor	C₂₇H₄₂O₄ Mono mass: 430.308309832
PHUB000195 Score: 0.825	Yamogenin precursor	C₂₇H₄₂O₃ Mono mass: 414.313395212
PHUB001915 Score: 0.825	Diosgenin 512-04-9 precursor metabolite	C₂₇H₄₂O₃ Mono mass: 414.313395212
PHUB000954 Score: 0.79	Ginsenoside Rg2 metabolite	C₄₂H₇₂O₁₃ Mono mass: 784.497292378
PHUB000846 Score: 0.777	Chaconine (alpha-) precursor metabolite	C₄₅H₇₃NO₁₄ Mono mass: 851.503106035
PHUB000852 Score: 0.777	Solanine (alpha-) 20562-02-1 precursor metabolite	C₄₅H₇₃NO₁₅ Mono mass: 867.498020655
PHUB001463 Score: 0.777	alpha-Chaconine 20562-03-2 precursor	C₄₅H₇₃NO₁₄ Mono mass: 851.503106035
PHUB000167 Score: 0.774	Ginsenoside Re precursor	C₄₈H₈₂O₁₈ Mono mass: 946.5501158
PHUB000168 Score: 0.774	Ginsenoside Rf precursor	C₄₂H₇₂O₁₄ Mono mass: 800.492206998
PHUB002095 Score: 0.774	Ginsenoside Rd 52705-93-8 metabolite	C₄₈H₈₂O₁₈ Mono mass: 946.5501158
PHUB002097 Score: 0.774	Ginsenoside Rb2 11021-13-9 precursor	C₅₃H₉₀O₂₂ Mono mass: 1078.592374538
PHUB002098 Score: 0.774	Ginsenoside Rc 11021-14-0 precursor	C₅₃H₉₀O₂₂ Mono mass: 1078.592374538
PHUB002099 Score: 0.774	Ginsenoside Rb1 precursor	C₅₄H₉₂O₂₃ Mono mass: 1108.602939222
PHUB002100 Score: 0.774	Ginsenoside Rg3 14197-60-5 metabolite	C₄₂H₇₂O₁₃ Mono mass: 784.497292378
PHUB000169 Score: 0.758	Ginsenoside Rg1 metabolite	C₄₂H₇₂O₁₄ Mono mass: 800.492206998
PHUB000953 Score: 0.758	Ginsenoside Rh1 metabolite	C₃₆H₆₂O₉ Mono mass: 638.439383576
PHUB000955 Score: 0.758	Ginsenoside F1 metabolite	C₃₆H₆₂O₉ Mono mass: 638.439383576
PHUB002094 Score: 0.758	Ginsenoside C 39262-14-1 metabolite	C₃₆H₆₂O₈ Mono mass: 622.444468956
PHUB002096 Score: 0.758	Ginsenoside F2 62025-49-4 metabolite	C₄₂H₇₂O₁₃ Mono mass: 784.497292378
PHUB002102 Score: 0.758	Ginsenoside Rh2 78214-33-2 metabolite	C₃₆H₆₂O₈ Mono mass: 622.444468956
PHUB002061 Score: 0.715	Villanovane I precursor	C₂₆H₄₀O₉ Mono mass: 496.267232868
PHUB000013 Score: 0.711	Capsicoside A precursor	C₆₃H₁₀₆O₃₅ Mono mass: 1422.651465113
PHUB000016 Score: 0.711	Officinalisnin I precursor	C₄₅H₇₆O₁₉ Mono mass: 920.498080227
PHUB000161 Score: 0.701	Azukisaponin III precursor	C₄₂H₆₆O₁₅ Mono mass: 810.440171425
PHUB000185 Score: 0.701	Soyasapogenol B precursor	C₅₉H₉₆O₂₉ Mono mass: 1268.603727071
PHUB000186 Score: 0.701	Soyasaponin A1 precursor	C₅₉H₉₆O₂₉ Mono mass: 1268.603727071
PHUB000187 Score: 0.701	Soyasaponin I precursor	C₄₈H₇₈O₁₈ Mono mass: 942.518815672
PHUB000847 Score: 0.7	Dehydrotomatine precursor	C₅₀H₈₁NO₂₁ Mono mass: 1031.530108632
PHUB000850 Score: 0.7	Solamargine precursor	C₄₅H₇₃NO₁₅ Mono mass: 867.498020655