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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:10:40 UTC

Update Date

2022-03-07 02:55:56 UTC

HMDB ID

HMDB0038830

Secondary Accession Numbers

HMDB38830

Metabolite Identification

Common Name

Theasinensin F

Description

Theasinensin F belongs to the class of organic compounds known as catechin gallates. These are organic compounds containing a gallate moiety glycosidically linked to a catechin. Theasinensin F is found, on average, in the highest concentration within a few different foods, such as teas (Camellia sinensis), red tea, and herbal tea and in a lower concentration in green tea and black tea. This could make theasinensin F a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Theasinensin F.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 02011301362D          

 65 72  0  0  0  0            999 V2000
   -3.8216   -8.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5360   -8.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5360   -9.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8216  -10.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1071   -9.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1071   -8.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3926   -8.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3926  -10.0473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6782   -9.6348    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6782   -8.8097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9637  -10.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2492   -9.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9637  -10.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2492  -11.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4652  -10.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4652  -10.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6505  -11.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3650  -11.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0794  -11.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0794  -12.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3650  -13.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6505  -12.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9360  -13.2294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2216  -12.8169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9360  -14.0544    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2216  -14.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5071  -14.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5071  -13.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2074  -12.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2074  -14.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9218  -14.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9218  -13.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8216   -7.5722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2505  -10.0473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1797   -9.6348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1797  -11.2848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7939  -11.5794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7939  -13.2294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6363  -12.8169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2074  -15.2920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2492  -12.1098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3650  -15.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0795  -16.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0795  -16.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3650  -17.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6505  -16.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6505  -16.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3650  -14.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6505  -14.4669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0795  -14.4669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9361  -17.3545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3650  -18.1795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7940  -17.3545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2493   -7.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9637   -6.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9637   -5.9223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2493   -5.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4652   -5.9223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4652   -6.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2493   -7.9848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4652   -8.3973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9637   -8.3973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1797   -5.5098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2493   -4.6848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6782   -5.5098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  1  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  1  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 18 17  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  1  0  0  0
 21 22  2  0  0  0  0
 24 23  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 24 28  1  0  0  0  0
 29 28  1  0  0  0  0
 28 27  2  0  0  0  0
 27 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 29 32  2  0  0  0  0
  1 33  1  0  0  0  0
  3 34  1  0  0  0  0
 10 62  1  1  0  0  0
 16 35  1  0  0  0  0
 15 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 25 49  1  1  0  0  0
 32 39  1  0  0  0  0
 30 40  1  0  0  0  0
 14 41  1  0  0  0  0
 23 22  1  1  0  0  0
 17 22  1  1  0  0  0
 11 12  1  1  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 42 47  1  0  0  0  0
 42 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
 46 51  1  0  0  0  0
 45 52  1  0  0  0  0
 44 53  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 54 59  1  0  0  0  0
 54 60  1  0  0  0  0
 60 61  2  0  0  0  0
 60 62  1  0  0  0  0
 58 63  1  0  0  0  0
 57 64  1  0  0  0  0
 56 65  1  0  0  0  0
M  END

HMDB0038830
     RDKit          3D
Theasinensin F
 99106  0  0  0  0  0  0  0  0999 V2000
   -5.7346    0.9563   -0.4362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3513    0.1996    0.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2069   -0.5198    0.2822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3925   -0.5247   -0.8337 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4448   -1.8424   -1.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8812   -1.5119   -2.9365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4873   -1.8602   -4.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6719   -2.5739   -4.1510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8636   -1.4674   -5.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6881   -0.7596   -5.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1175   -0.3971   -6.5076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1157   -0.4330   -4.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6975   -0.8007   -2.8907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1416   -0.4852   -1.6707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9675   -0.0611   -0.5999 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4384   -0.4050    0.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0248   -1.4102    1.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5158   -1.6722    2.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0917   -2.6762    3.5235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4561   -0.9852    3.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0266   -1.2688    4.5609 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1023    0.0011    2.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3526    0.3105    1.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3035    1.3390    0.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4393    0.9888   -0.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0363   -0.3372    0.0256 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3153   -1.4456   -0.3806 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8914   -2.5488   -1.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3785   -3.8110   -0.9064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9365   -4.8945   -1.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4107   -6.1731   -1.4062 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0258   -4.7037   -2.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5425   -3.4126   -2.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6515   -3.2421   -3.3511 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9857   -2.3738   -1.8728 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4728   -0.9453   -1.9485 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4555   -0.4616   -0.5363 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2780    0.6083   -0.2197 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3500    0.6262    0.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6418   -0.4664    1.1953 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1582    1.8037    0.9091 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8822    3.0118    0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6431    4.1474    0.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3351    5.3304   -0.0338 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6936    4.0546    1.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4313    5.1957    1.7338 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9659    2.8455    2.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0185    2.7640    2.9706 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2171    1.7202    1.8072 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0225    1.9251   -1.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4271    3.1826   -1.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9971    4.1017   -2.0183 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2954    3.5240   -0.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2965    4.7818   -0.5745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2950    2.5906    0.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4304    2.8990    1.1117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1240    0.1332    1.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7253   -0.6708    2.7766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4195   -0.7485    3.9576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0216   -1.5598    5.0125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5809    0.0072    4.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2899   -0.0587    5.3229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0007    0.8157    3.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1487    1.6001    3.2289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2681    0.8719    1.9305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8673    0.2083   -1.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4760   -2.1750   -1.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7325   -2.5678   -1.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1169   -2.8587   -3.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3734   -1.7600   -6.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3259    0.4780   -6.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1755    0.1283   -4.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9963    1.0405   -0.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8672   -2.0173    1.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8558   -3.2402    3.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7913   -0.7616    4.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9380    0.5685    2.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2079   -0.3935    1.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5098   -3.9675   -0.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8372   -6.9492   -1.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5078   -5.5249   -2.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0583   -2.3398   -3.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4943   -0.8590   -2.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7382   -0.4606   -2.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8823   -1.3384    0.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0602    3.0616   -0.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5711    5.4233   -0.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2152    5.2240    2.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2959    1.9273    3.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4008    0.7612    2.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9007    1.6759   -1.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8257    3.9129   -2.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02011301362D          

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M  END
> <DATABASE_ID>
HMDB0038830

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC2=C(C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](O2)C2=CC(O)=C(O)C=C2C2=C(C=C(O)C(O)=C2O)[C@H]2OC3=C(C[C@H]2OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)=CC(O)=C3)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C44H34O21/c45-16-5-23(47)20-12-34(64-43(60)14-1-27(51)37(56)28(52)2-14)41(62-32(20)7-16)19-10-26(50)25(49)9-18(19)36-22(11-31(55)39(58)40(36)59)42-35(13-21-24(48)6-17(46)8-33(21)63-42)65-44(61)15-3-29(53)38(57)30(54)4-15/h1-11,34-35,41-42,45-59H,12-13H2/t34-,35-,41-,42-/m1/s1

> <INCHI_KEY>
JLFHSPGTENNODT-WLDZFSAMSA-N

> <FORMULA>
C44H34O21

> <MOLECULAR_WEIGHT>
898.7282

> <EXACT_MASS>
898.15925815

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
84.25348999297162

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R)-2-(2-{6-[(2R,3R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-2,3,4-trihydroxyphenyl}-4,5-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
3.64

> <JCHEM_LOGP>
6.1298360223333335

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.286515821137607

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.755557260665823

> <JCHEM_PKA_STRONGEST_BASIC>
-5.548931353665584

> <JCHEM_POLAR_SURFACE_AREA>
374.51000000000005

> <JCHEM_REFRACTIVITY>
220.58790000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.30e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R)-2-(2-{6-[(2R,3R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-2,3,4-trihydroxyphenyl}-4,5-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038830
     RDKit          3D
Theasinensin F
 99106  0  0  0  0  0  0  0  0999 V2000
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M  END

HEADER    PROTEIN                                 01-FEB-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-FEB-13         0                                  
HETATM    1  C   UNK     0      -7.134 -15.675   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.467 -16.445   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.467 -17.985   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.134 -18.755   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.800 -17.985   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.800 -16.445   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.466 -15.675   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.466 -18.755   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -3.133 -17.985   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.133 -16.445   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.799 -18.755   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.465 -17.985   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.799 -20.295   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.465 -21.065   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.868 -20.295   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.868 -18.755   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.948 -22.385   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.281 -21.615   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -7.615 -22.385   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -7.615 -23.925   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.281 -24.695   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.948 -23.925   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.614 -24.695   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.280 -23.925   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -3.614 -26.235   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.280 -27.005   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.947 -26.235   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.947 -24.695   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.387 -23.925   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.387 -27.005   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.721 -26.235   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.721 -24.695   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -7.134 -14.135   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -9.801 -18.755   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       2.202 -17.985   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       2.202 -21.065   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -8.949 -21.615   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -8.949 -24.695   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       3.054 -23.925   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       0.387 -28.545   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -0.465 -22.605   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -6.281 -29.315   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -7.615 -30.085   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -7.615 -31.625   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -6.281 -32.395   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -4.948 -31.625   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -4.948 -30.085   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -6.281 -27.775   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -4.948 -27.005   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -7.615 -27.005   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -3.614 -32.395   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -6.281 -33.935   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -8.949 -32.395   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -0.465 -13.365   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -1.799 -12.595   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -1.799 -11.055   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -0.465 -10.285   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       0.868 -11.055   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       0.868 -12.595   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -0.465 -14.905   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0       0.868 -15.675   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      -1.799 -15.675   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       2.202 -10.285   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      -0.465  -8.745   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      -3.133 -10.285   0.000  0.00  0.00           O+0
CONECT    1    2    6   33                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   34                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5                                                  
CONECT    7    6   10                                                       
CONECT    8    5    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9    7   62                                                  
CONECT   11    9   13   12                                                  
CONECT   12   16   11                                                       
CONECT   13   11   14   17                                                  
CONECT   14   13   15   41                                                  
CONECT   15   14   16   36                                                  
CONECT   16   15   12   35                                                  
CONECT   17   13   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   37                                                  
CONECT   20   19   21   38                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   17                                                  
CONECT   23   24   25   22                                                  
CONECT   24   23   28                                                       
CONECT   25   23   26   49                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   24   29   27                                                  
CONECT   29   28   32                                                       
CONECT   30   27   31   40                                                  
CONECT   31   30   32                                                       
CONECT   32   31   29   39                                                  
CONECT   33    1                                                            
CONECT   34    3                                                            
CONECT   35   16                                                            
CONECT   36   15                                                            
CONECT   37   19                                                            
CONECT   38   20                                                            
CONECT   39   32                                                            
CONECT   40   30                                                            
CONECT   41   14                                                            
CONECT   42   43   47   48                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   53                                                  
CONECT   45   44   46   52                                                  
CONECT   46   45   47   51                                                  
CONECT   47   46   42                                                       
CONECT   48   42   49   50                                                  
CONECT   49   25   48                                                       
CONECT   50   48                                                            
CONECT   51   46                                                            
CONECT   52   45                                                            
CONECT   53   44                                                            
CONECT   54   55   59   60                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57   65                                                  
CONECT   57   56   58   64                                                  
CONECT   58   57   59   63                                                  
CONECT   59   58   54                                                       
CONECT   60   54   61   62                                                  
CONECT   61   60                                                            
CONECT   62   10   60                                                       
CONECT   63   58                                                            
CONECT   64   57                                                            
CONECT   65   56                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  144    0
END

COMPND    HMDB0038830
HETATM    1  O1  UNL     1      -5.735   0.956  -0.436  1.00  0.00           O  
HETATM    2  C1  UNL     1      -5.351   0.200   0.501  1.00  0.00           C  
HETATM    3  O2  UNL     1      -4.207  -0.520   0.282  1.00  0.00           O  
HETATM    4  C2  UNL     1      -3.392  -0.525  -0.834  1.00  0.00           C  
HETATM    5  C3  UNL     1      -3.445  -1.842  -1.569  1.00  0.00           C  
HETATM    6  C4  UNL     1      -2.881  -1.512  -2.937  1.00  0.00           C  
HETATM    7  C5  UNL     1      -3.487  -1.860  -4.104  1.00  0.00           C  
HETATM    8  O3  UNL     1      -4.672  -2.574  -4.151  1.00  0.00           O  
HETATM    9  C6  UNL     1      -2.864  -1.467  -5.301  1.00  0.00           C  
HETATM   10  C7  UNL     1      -1.688  -0.760  -5.302  1.00  0.00           C  
HETATM   11  O4  UNL     1      -1.117  -0.397  -6.508  1.00  0.00           O  
HETATM   12  C8  UNL     1      -1.116  -0.433  -4.093  1.00  0.00           C  
HETATM   13  C9  UNL     1      -1.697  -0.801  -2.891  1.00  0.00           C  
HETATM   14  O5  UNL     1      -1.142  -0.485  -1.671  1.00  0.00           O  
HETATM   15  C10 UNL     1      -1.968  -0.061  -0.600  1.00  0.00           C  
HETATM   16  C11 UNL     1      -1.438  -0.405   0.742  1.00  0.00           C  
HETATM   17  C12 UNL     1      -2.025  -1.410   1.492  1.00  0.00           C  
HETATM   18  C13 UNL     1      -1.516  -1.672   2.755  1.00  0.00           C  
HETATM   19  O6  UNL     1      -2.092  -2.676   3.523  1.00  0.00           O  
HETATM   20  C14 UNL     1      -0.456  -0.985   3.303  1.00  0.00           C  
HETATM   21  O7  UNL     1       0.027  -1.269   4.561  1.00  0.00           O  
HETATM   22  C15 UNL     1       0.102   0.001   2.535  1.00  0.00           C  
HETATM   23  C16 UNL     1      -0.353   0.310   1.278  1.00  0.00           C  
HETATM   24  C17 UNL     1       0.304   1.339   0.469  1.00  0.00           C  
HETATM   25  C18 UNL     1       1.439   0.989  -0.233  1.00  0.00           C  
HETATM   26  C19 UNL     1       2.036  -0.337   0.026  1.00  0.00           C  
HETATM   27  O8  UNL     1       1.315  -1.446  -0.381  1.00  0.00           O  
HETATM   28  C20 UNL     1       1.891  -2.549  -1.053  1.00  0.00           C  
HETATM   29  C21 UNL     1       1.378  -3.811  -0.906  1.00  0.00           C  
HETATM   30  C22 UNL     1       1.936  -4.895  -1.560  1.00  0.00           C  
HETATM   31  O9  UNL     1       1.411  -6.173  -1.406  1.00  0.00           O  
HETATM   32  C23 UNL     1       3.026  -4.704  -2.373  1.00  0.00           C  
HETATM   33  C24 UNL     1       3.543  -3.413  -2.517  1.00  0.00           C  
HETATM   34  O10 UNL     1       4.651  -3.242  -3.351  1.00  0.00           O  
HETATM   35  C25 UNL     1       2.986  -2.374  -1.873  1.00  0.00           C  
HETATM   36  C26 UNL     1       3.473  -0.945  -1.948  1.00  0.00           C  
HETATM   37  C27 UNL     1       3.456  -0.462  -0.536  1.00  0.00           C  
HETATM   38  O11 UNL     1       4.278   0.608  -0.220  1.00  0.00           O  
HETATM   39  C28 UNL     1       5.350   0.626   0.627  1.00  0.00           C  
HETATM   40  O12 UNL     1       5.642  -0.466   1.195  1.00  0.00           O  
HETATM   41  C29 UNL     1       6.158   1.804   0.909  1.00  0.00           C  
HETATM   42  C30 UNL     1       5.882   3.012   0.309  1.00  0.00           C  
HETATM   43  C31 UNL     1       6.643   4.147   0.585  1.00  0.00           C  
HETATM   44  O13 UNL     1       6.335   5.330  -0.034  1.00  0.00           O  
HETATM   45  C32 UNL     1       7.694   4.055   1.479  1.00  0.00           C  
HETATM   46  O14 UNL     1       8.431   5.196   1.734  1.00  0.00           O  
HETATM   47  C33 UNL     1       7.966   2.846   2.077  1.00  0.00           C  
HETATM   48  O15 UNL     1       9.019   2.764   2.971  1.00  0.00           O  
HETATM   49  C34 UNL     1       7.217   1.720   1.807  1.00  0.00           C  
HETATM   50  C35 UNL     1       2.022   1.925  -1.085  1.00  0.00           C  
HETATM   51  C36 UNL     1       1.427   3.183  -1.184  1.00  0.00           C  
HETATM   52  O16 UNL     1       1.997   4.102  -2.018  1.00  0.00           O  
HETATM   53  C37 UNL     1       0.295   3.524  -0.475  1.00  0.00           C  
HETATM   54  O17 UNL     1      -0.297   4.782  -0.575  1.00  0.00           O  
HETATM   55  C38 UNL     1      -0.295   2.591   0.379  1.00  0.00           C  
HETATM   56  O18 UNL     1      -1.430   2.899   1.112  1.00  0.00           O  
HETATM   57  C39 UNL     1      -6.124   0.133   1.739  1.00  0.00           C  
HETATM   58  C40 UNL     1      -5.725  -0.671   2.777  1.00  0.00           C  
HETATM   59  C41 UNL     1      -6.419  -0.748   3.958  1.00  0.00           C  
HETATM   60  O19 UNL     1      -6.022  -1.560   5.012  1.00  0.00           O  
HETATM   61  C42 UNL     1      -7.581   0.007   4.141  1.00  0.00           C  
HETATM   62  O20 UNL     1      -8.290  -0.059   5.323  1.00  0.00           O  
HETATM   63  C43 UNL     1      -8.001   0.816   3.125  1.00  0.00           C  
HETATM   64  O21 UNL     1      -9.149   1.600   3.229  1.00  0.00           O  
HETATM   65  C44 UNL     1      -7.268   0.872   1.930  1.00  0.00           C  
HETATM   66  H1  UNL     1      -3.867   0.208  -1.584  1.00  0.00           H  
HETATM   67  H2  UNL     1      -4.476  -2.175  -1.594  1.00  0.00           H  
HETATM   68  H3  UNL     1      -2.732  -2.568  -1.150  1.00  0.00           H  
HETATM   69  H4  UNL     1      -5.117  -2.859  -3.305  1.00  0.00           H  
HETATM   70  H5  UNL     1      -3.373  -1.760  -6.226  1.00  0.00           H  
HETATM   71  H6  UNL     1      -1.326   0.478  -6.985  1.00  0.00           H  
HETATM   72  H7  UNL     1      -0.176   0.128  -4.074  1.00  0.00           H  
HETATM   73  H8  UNL     1      -1.996   1.040  -0.680  1.00  0.00           H  
HETATM   74  H9  UNL     1      -2.867  -2.017   1.120  1.00  0.00           H  
HETATM   75  H10 UNL     1      -2.856  -3.240   3.243  1.00  0.00           H  
HETATM   76  H11 UNL     1       0.791  -0.762   4.939  1.00  0.00           H  
HETATM   77  H12 UNL     1       0.938   0.568   2.930  1.00  0.00           H  
HETATM   78  H13 UNL     1       2.208  -0.394   1.156  1.00  0.00           H  
HETATM   79  H14 UNL     1       0.510  -3.968  -0.259  1.00  0.00           H  
HETATM   80  H15 UNL     1       1.837  -6.949  -1.894  1.00  0.00           H  
HETATM   81  H16 UNL     1       3.508  -5.525  -2.914  1.00  0.00           H  
HETATM   82  H17 UNL     1       5.058  -2.340  -3.495  1.00  0.00           H  
HETATM   83  H18 UNL     1       4.494  -0.859  -2.323  1.00  0.00           H  
HETATM   84  H19 UNL     1       2.738  -0.461  -2.625  1.00  0.00           H  
HETATM   85  H20 UNL     1       3.882  -1.338   0.068  1.00  0.00           H  
HETATM   86  H21 UNL     1       5.060   3.062  -0.386  1.00  0.00           H  
HETATM   87  H22 UNL     1       5.571   5.423  -0.690  1.00  0.00           H  
HETATM   88  H23 UNL     1       9.215   5.224   2.372  1.00  0.00           H  
HETATM   89  H24 UNL     1       9.296   1.927   3.459  1.00  0.00           H  
HETATM   90  H25 UNL     1       7.401   0.761   2.256  1.00  0.00           H  
HETATM   91  H26 UNL     1       2.901   1.676  -1.649  1.00  0.00           H  
HETATM   92  H27 UNL     1       2.826   3.913  -2.565  1.00  0.00           H  
HETATM   93  H28 UNL     1       0.143   5.464  -1.207  1.00  0.00           H  
HETATM   94  H29 UNL     1      -1.843   3.812   1.025  1.00  0.00           H  
HETATM   95  H30 UNL     1      -4.828  -1.252   2.633  1.00  0.00           H  
HETATM   96  H31 UNL     1      -6.535  -1.613   5.881  1.00  0.00           H  
HETATM   97  H32 UNL     1      -9.116   0.426   5.568  1.00  0.00           H  
HETATM   98  H33 UNL     1      -9.728   1.618   4.047  1.00  0.00           H  
HETATM   99  H34 UNL     1      -7.629   1.521   1.150  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   57
CONECT    3    4
CONECT    4    5   15   66
CONECT    5    6   67   68
CONECT    6    7    7   13
CONECT    7    8    9
CONECT    8   69
CONECT    9   10   10   70
CONECT   10   11   12
CONECT   11   71
CONECT   12   13   13   72
CONECT   13   14
CONECT   14   15
CONECT   15   16   73
CONECT   16   17   17   23
CONECT   17   18   74
CONECT   18   19   20   20
CONECT   19   75
CONECT   20   21   22
CONECT   21   76
CONECT   22   23   23   77
CONECT   23   24
CONECT   24   25   55   55
CONECT   25   26   50   50
CONECT   26   27   37   78
CONECT   27   28
CONECT   28   29   29   35
CONECT   29   30   79
CONECT   30   31   32   32
CONECT   31   80
CONECT   32   33   81
CONECT   33   34   35   35
CONECT   34   82
CONECT   35   36
CONECT   36   37   83   84
CONECT   37   38   85
CONECT   38   39
CONECT   39   40   40   41
CONECT   41   42   42   49
CONECT   42   43   86
CONECT   43   44   45   45
CONECT   44   87
CONECT   45   46   47
CONECT   46   88
CONECT   47   48   49   49
CONECT   48   89
CONECT   49   90
CONECT   50   51   91
CONECT   51   52   53   53
CONECT   52   92
CONECT   53   54   55
CONECT   54   93
CONECT   55   56
CONECT   56   94
CONECT   57   58   58   65
CONECT   58   59   95
CONECT   59   60   61   61
CONECT   60   96
CONECT   61   62   63
CONECT   62   97
CONECT   63   64   65   65
CONECT   64   98
CONECT   65   99
END

HMDB0038830
     RDKit          3D
Theasinensin F
 99106  0  0  0  0  0  0  0  0999 V2000
   -5.7346    0.9563   -0.4362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3513    0.1996    0.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2069   -0.5198    0.2822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3925   -0.5247   -0.8337 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4448   -1.8424   -1.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8812   -1.5119   -2.9365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4873   -1.8602   -4.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6719   -2.5739   -4.1510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8636   -1.4674   -5.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6881   -0.7596   -5.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1175   -0.3971   -6.5076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1157   -0.4330   -4.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6975   -0.8007   -2.8907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1416   -0.4852   -1.6707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9675   -0.0611   -0.5999 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4384   -0.4050    0.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0248   -1.4102    1.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5158   -1.6722    2.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0917   -2.6762    3.5235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4561   -0.9852    3.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0266   -1.2688    4.5609 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1023    0.0011    2.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3526    0.3105    1.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3035    1.3390    0.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4393    0.9888   -0.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0363   -0.3372    0.0256 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3153   -1.4456   -0.3806 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8914   -2.5488   -1.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3785   -3.8110   -0.9064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9365   -4.8945   -1.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4107   -6.1731   -1.4062 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0258   -4.7037   -2.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5425   -3.4126   -2.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6515   -3.2421   -3.3511 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9857   -2.3738   -1.8728 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4728   -0.9453   -1.9485 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4555   -0.4616   -0.5363 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2780    0.6083   -0.2197 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3500    0.6262    0.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6418   -0.4664    1.1953 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1582    1.8037    0.9091 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8822    3.0118    0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6431    4.1474    0.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3351    5.3304   -0.0338 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6936    4.0546    1.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4313    5.1957    1.7338 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9659    2.8455    2.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0185    2.7640    2.9706 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2171    1.7202    1.8072 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0225    1.9251   -1.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4271    3.1826   -1.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9971    4.1017   -2.0183 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2954    3.5240   -0.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2965    4.7818   -0.5745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2950    2.5906    0.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4304    2.8990    1.1117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1240    0.1332    1.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7253   -0.6708    2.7766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4195   -0.7485    3.9576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0216   -1.5598    5.0125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5809    0.0072    4.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2899   -0.0587    5.3229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0007    0.8157    3.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1487    1.6001    3.2289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2681    0.8719    1.9305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8673    0.2083   -1.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4760   -2.1750   -1.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7325   -2.5678   -1.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1169   -2.8587   -3.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3734   -1.7600   -6.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3259    0.4780   -6.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1755    0.1283   -4.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9963    1.0405   -0.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8672   -2.0173    1.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8558   -3.2402    3.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7913   -0.7616    4.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9380    0.5685    2.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2079   -0.3935    1.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5098   -3.9675   -0.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8372   -6.9492   -1.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5078   -5.5249   -2.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0583   -2.3398   -3.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4943   -0.8590   -2.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7382   -0.4606   -2.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8823   -1.3384    0.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0602    3.0616   -0.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5711    5.4233   -0.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2152    5.2240    2.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2959    1.9273    3.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4008    0.7612    2.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9007    1.6759   -1.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8257    3.9129   -2.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1427    5.4640   -1.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8428    3.8116    1.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8279   -1.2517    2.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5351   -1.6131    5.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1162    0.4257    5.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7282    1.6181    4.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6291    1.5215    1.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2R,3R)-2-{6'-[(2R,3R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-2',3',4,4',5-pentahydroxy-[1,1'-biphenyl]-2-yl}-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoic acid	HMDB

Chemical Formula

C₄₄H₃₄O₂₁

Average Molecular Weight

898.7282

Monoisotopic Molecular Weight

898.15925815

IUPAC Name

(2R,3R)-2-(2-{6-[(2R,3R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-2,3,4-trihydroxyphenyl}-4,5-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

Traditional Name

CAS Registry Number

116329-55-6

SMILES

OC1=CC2=C(C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](O2)C2=CC(O)=C(O)C=C2C2=C(C=C(O)C(O)=C2O)[C@H]2OC3=C(C[C@H]2OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)=CC(O)=C3)C(O)=C1

InChI Identifier

InChI=1S/C44H34O21/c45-16-5-23(47)20-12-34(64-43(60)14-1-27(51)37(56)28(52)2-14)41(62-32(20)7-16)19-10-26(50)25(49)9-18(19)36-22(11-31(55)39(58)40(36)59)42-35(13-21-24(48)6-17(46)8-33(21)63-42)65-44(61)15-3-29(53)38(57)30(54)4-15/h1-11,34-35,41-42,45-59H,12-13H2/t34-,35-,41-,42-/m1/s1

InChI Key

JLFHSPGTENNODT-WLDZFSAMSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as catechin gallates. These are organic compounds containing a gallate moiety glycosidically linked to a catechin.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavans

Direct Parent

Catechin gallates

Alternative Parents

Substituents

Catechin gallate
Epigallocatechin
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Biphenol
Galloyl ester
Biphenyl
Gallic acid or derivatives
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Benzoate ester
Chromane
Benzopyran
1-benzopyran
Benzenetriol
Benzoic acid or derivatives
Pyrogallol derivative
Benzoyl
Catechol
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Dicarboxylic acid or derivatives
Benzenoid
Monocyclic benzene moiety
Carboxylic acid ester
Ether
Polyol
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Organic oxide
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB38830)

Not Available

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.093 g/L	ALOGPS
logP	3.64	ALOGPS
logP	6.13	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	7.76	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	15	ChemAxon
Polar Surface Area	374.51 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	220.59 m³·mol⁻¹	ChemAxon
Polarizability	84.25 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	284.899	30932474
DeepCCS	[M-H]-	283.176	30932474
DeepCCS	[M-2H]-	317.359	30932474
DeepCCS	[M+Na]+	291.228	30932474
AllCCS	[M+H]+	282.7	32859911
AllCCS	[M+H-H2O]+	282.8	32859911
AllCCS	[M+NH4]+	282.7	32859911
AllCCS	[M+Na]+	282.6	32859911
AllCCS	[M-H]-	275.4	32859911
AllCCS	[M+Na-2H]-	279.6	32859911
AllCCS	[M+HCOO]-	284.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	3.29 minutes	32390414
Predicted by Siyang on May 30, 2022	14.2405 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.91 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	110.2 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1933.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	120.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	108.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	83.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	205.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1020.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	544.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	1038.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	862.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	450.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1888.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	308.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	391.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	549.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	575.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	712.1 seconds	40023050

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theasinensin F 10V, Positive-QTOF	splash10-002s-0900020440-657f783b2bdebced7d1c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theasinensin F 20V, Positive-QTOF	splash10-0fe0-0900020210-33f8819c9746fe02ec0e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theasinensin F 40V, Positive-QTOF	splash10-0fe0-1900020110-34bf5bdc7cedb8de6aa7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theasinensin F 10V, Negative-QTOF	splash10-0002-0300000290-daa5ec9fdb93dea8dcc9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theasinensin F 20V, Negative-QTOF	splash10-0691-0900040860-96d7ccac0b1edd3467bc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theasinensin F 40V, Negative-QTOF	splash10-016r-0900010100-d274ab9e62e411c5d57b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theasinensin F 10V, Positive-QTOF	splash10-002b-0100010590-12b69adbc60ce2029b0d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theasinensin F 20V, Positive-QTOF	splash10-0f9b-0800000690-2fb0c0250f899c2c3ea0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theasinensin F 40V, Positive-QTOF	splash10-0fgk-1901040360-54c1ea35282fbe191d5d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theasinensin F 10V, Negative-QTOF	splash10-0002-0200010980-86ace30e4f85a38a51d5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theasinensin F 20V, Negative-QTOF	splash10-00or-0900000270-dac35060afb1d17c52a2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theasinensin F 40V, Negative-QTOF	splash10-004i-0900000160-35b74915ba2b5268c04d	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB018262

KNApSAcK ID

C00008918

Chemspider ID

410677

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Theasinensin F

METLIN ID

Not Available

PubChem Compound

467316

PDB ID

Not Available

ChEBI ID

136612

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Theasinensin F (HMDB0038830)

MOL for HMDB0038830 (Theasinensin F)

3D MOL for HMDB0038830 (Theasinensin F)

3D SDF for HMDB0038830 (Theasinensin F)

3D-SDF for HMDB0038830 (Theasinensin F)

PDB for HMDB0038830 (Theasinensin F)

3D PDB for HMDB0038830 (Theasinensin F)

SMILES for HMDB0038830 (Theasinensin F)

INCHI for HMDB0038830 (Theasinensin F)

Structure for HMDB0038830 (Theasinensin F)

3D Structure for HMDB0038830 (Theasinensin F)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra