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Theasinensin A 
  Mrv2104 06072104212D          
 
 66 73  0  0  1  0            999 V2000
   15.1763   -8.6262    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.1763   -7.7984    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.8898   -9.0423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8898   -7.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4634   -7.3858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6407   -8.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6026   -7.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4634   -6.5582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3119   -9.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3188   -7.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7388   -6.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1763   -6.1498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0213   -8.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0247   -7.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3265   -6.5651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7464   -5.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0371   -6.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7305   -9.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0293   -4.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3202   -6.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3202   -5.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0293   -4.0970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6037   -6.5616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6037   -4.9210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4634   -9.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0223  -11.8224    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7389  -11.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0189  -12.6501    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3128  -11.4106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3017  -13.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7315  -13.0662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5959  -11.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5924  -12.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280  -13.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8788  -11.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8788  -13.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4408  -14.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0153  -14.2988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1662  -11.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1662  -12.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8788  -13.8835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4373  -15.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1578  -13.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4532  -11.4071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1468  -15.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8672  -14.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8638  -15.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1433  -16.3704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5877  -13.8974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5842  -15.5495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7427  -10.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4634   -9.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4589  -10.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7464  -10.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4520  -11.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1682  -10.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4625   -9.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7464   -8.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0293   -9.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7464  -11.0985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1648  -11.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8853  -10.1885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0293   -9.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3167  -10.2748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8742  -11.8405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3167   -8.6228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
  6  7  2  0  0  0  0
 13 14  1  0  0  0  0
 20 21  1  0  0  0  0
  1 25  1  6  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  6  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 35 39  2  0  0  0  0
 36 40  2  0  0  0  0
 36 41  1  0  0  0  0
 37 42  2  0  0  0  0
 37 43  1  0  0  0  0
 39 44  1  0  0  0  0
 42 45  1  0  0  0  0
 43 46  2  0  0  0  0
 45 47  2  0  0  0  0
 45 48  1  0  0  0  0
 46 49  1  0  0  0  0
 47 50  1  0  0  0  0
 32 33  2  0  0  0  0
 39 40  1  0  0  0  0
 46 47  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  6  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 31 34  1  0  0  0  0
 32 35  1  0  0  0  0
 33 36  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  2  0  0  0  0
 51 52  1  0  0  0  0
 51 27  1  0  0  0  0
 51 53  2  0  0  0  0
 52 25  2  0  0  0  0
 52 54  1  0  0  0  0
 27 55  2  0  0  0  0
 53 56  1  0  0  0  0
 53 57  1  0  0  0  0
 25 58  1  0  0  0  0
 54 59  2  0  0  0  0
 54 60  1  0  0  0  0
 55 61  1  0  0  0  0
 56 62  1  0  0  0  0
 58 63  2  0  0  0  0
 59 64  1  0  0  0  0
 61 65  1  0  0  0  0
 63 66  1  0  0  0  0
 56 61  2  0  0  0  0
 59 63  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 — 13 of approximately 13 results

PHUB000289 Score: 1.0	Theasinensin A precursor	C₄₄H₃₄O₂₂ Mono mass: 914.154172735
PHUB000263 Score: 0.85	(-)-Epicatechin 3-O-gallate 1257-08-5 precursor	C₂₂H₁₈O₁₀ Mono mass: 442.08999678
PHUB000265 Score: 0.85	(-)-Epigallocatechin 3-O-gallate precursor	C₂₂H₁₈O₁₁ Mono mass: 458.0849114
PHUB000266 Score: 0.85	(+)-catechin-3-O-gallate 25615-05-8 precursor	C₂₂H₁₈O₁₀ Mono mass: 442.08999678
PHUB000269 Score: 0.85	(+)-Gallocatechin 3-O-gallate precursor	C₂₂H₁₈O₁₁ Mono mass: 458.0849114
PHUB000274 Score: 0.795	Epigallocatechin-(4b,8)-epicatechin-3-O-gallate ester precursor	C₃₇H₃₀O₁₇ Mono mass: 746.148299506
PHUB000286 Score: 0.743	Theaflavin 3,3'-O-digallate precursor	C₄₃H₃₂O₂₀ Mono mass: 868.14869343
PHUB000287 Score: 0.743	Theaflavin 3'-O-gallate precursor	C₃₆H₂₈O₁₆ Mono mass: 716.137734822
PHUB000288 Score: 0.743	Theaflavin 3-O-gallate precursor	C₃₆H₂₈O₁₆ Mono mass: 716.137734822
PHUB000733 Score: 0.73	Casuarinin precursor	C₄₁H₂₈O₂₆ Mono mass: 936.086881022
PHUB000730 Score: 0.727	Castalagin precursor	C₄₁H₂₆O₂₆ Mono mass: 934.071230957
PHUB000731 Score: 0.727	Castalin precursor	C₂₇H₂₀O₁₈ Mono mass: 632.064963804
PHUB000749 Score: 0.727	Vescalagin precursor	C₄₁H₂₆O₂₆ Mono mass: 934.071230957
PHUB000750 Score: 0.727	Vescalin precursor	C₂₇H₂₀O₁₈ Mono mass: 632.064963804
PHUB000281 Score: 0.714	Procyanidin dimer B7 precursor	C₃₀H₂₆O₁₂ Mono mass: 578.142426277