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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:39:38 UTC

Update Date

2022-03-07 02:55:44 UTC

HMDB ID

HMDB0038359

Secondary Accession Numbers

HMDB38359

Metabolite Identification

Common Name

Theasinensin B

Description

Theasinensin B, also known as egcg-egc dimer, belongs to the class of organic compounds known as complex tannins. These are tannins made of a catechin bound to a gallotannin or elagitannin. Theasinensin B 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 b a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Theasinensin B.

Structure

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


  Mrv0541 02011301432D          

 55 61  0  0  0  0            999 V2000
   -5.5282  -13.3473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2427  -13.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2426  -14.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9571  -13.3474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5281  -14.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9571  -14.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9570  -15.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2425  -16.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5281  -15.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8136  -16.2348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2425  -17.0599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6715  -16.2349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6993   -7.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4137   -7.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4137   -8.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6993   -8.9277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9848   -8.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9848   -7.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2703   -7.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2703   -8.9277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5559   -8.5152    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5559   -7.6901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8414   -8.9277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1269   -8.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8414   -9.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1269  -10.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4125   -9.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4125   -8.9277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5282  -10.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2427  -10.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9571  -10.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9571  -11.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2427  -12.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5282  -11.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8137  -12.1098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0993  -11.6973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8137  -12.9348    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0993  -13.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3848  -12.9348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3848  -12.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6703  -11.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6703  -13.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9559  -12.9348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9559  -12.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6993   -6.4526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1282   -8.9277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6980   -8.5152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6980  -10.1652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6716  -10.4598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6716  -12.1098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2414  -11.6973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6703  -14.1724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2427   -9.6348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1269  -10.9902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  5  3  2  0  0  0  0
  3  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
  7 12  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 13 18  1  0  0  0  0
 19 18  1  0  0  0  0
 18 17  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  1  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  1  0  0  0
 24 28  2  0  0  0  0
 25 29  1  0  0  0  0
 30 29  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  1  0  0  0
 33 34  2  0  0  0  0
 36 35  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 36 40  1  0  0  0  0
 41 40  1  0  0  0  0
 40 39  2  0  0  0  0
 39 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 41 44  2  0  0  0  0
 13 45  1  0  0  0  0
 15 46  1  0  0  0  0
 22 47  1  1  0  0  0
 28 48  1  0  0  0  0
 27 49  1  0  0  0  0
 31 50  1  0  0  0  0
 32 51  1  0  0  0  0
 37  1  1  1  0  0  0
 44 52  1  0  0  0  0
 42 53  1  0  0  0  0
 30 54  1  0  0  0  0
 26 55  1  0  0  0  0
 35 34  1  1  0  0  0
 29 34  1  1  0  0  0
 23 24  1  1  0  0  0
M  END

HMDB0038359
     RDKit          3D
Theasinensin B
 85 91  0  0  0  0  0  0  0  0999 V2000
   -3.4603   -1.5873    0.5654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5151   -2.0451   -0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9312   -1.1226   -0.9894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3190    0.2590   -1.0684 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9655    0.5567   -2.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1027    1.9992   -2.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7467    2.4099   -3.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2303    1.4639   -4.6581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8818    3.7568   -3.9848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3939    4.6733   -3.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5408    6.0332   -3.3250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7533    4.2342   -1.9336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6060    2.8906   -1.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9588    2.4866   -0.5312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3325    1.1756   -0.4984 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0126    1.3272   -1.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3802    0.8651   -2.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6429    1.0487   -2.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0344    0.5903   -4.0597 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.7456   -2.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8707    1.9454   -2.5837 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2584    2.2225   -0.8517 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1277    2.9324   -0.0193 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9621    2.0074   -0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6149    2.4971    0.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7220    1.6398    2.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1829    0.2603    1.9013 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4607    0.2816    1.2794 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2332   -0.8549    1.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3703   -0.8079    0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1451   -1.9556    0.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2730   -1.9277   -0.4572 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7841   -3.0977    1.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6527   -3.1093    1.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3128   -4.2541    2.5591 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8824   -1.9638    1.9124 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6734   -1.9763    2.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2045   -0.5772    3.1460 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0159   -0.1385    4.1534 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3886    2.1337    3.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0370    3.4513    3.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3675    3.9206    4.6839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1300    4.2710    2.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5579    5.5924    2.4478 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2016    3.7874    1.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1014    4.6465   -0.0395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1279   -3.4497   -0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4947   -5.6065    0.9581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1844   -6.4029    1.8705 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1868   -7.5508    0.3260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8292   -5.3948   -0.7001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1766   -5.9611   -1.4813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1436   -4.0343   -0.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1964    0.3305   -0.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0226    0.0892   -2.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5276    0.0215   -3.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6990    1.6971   -5.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4003    6.4605   -2.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3788    4.9742   -1.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3110    0.9755    0.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2995    0.3065   -2.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4618    0.0783   -4.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5820    2.4296   -2.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0621    3.1157   -0.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5278   -0.3074    1.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6146    0.0940   -0.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5373   -1.1037   -0.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4398   -3.9497    0.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8999   -5.0745    2.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8359   -2.5208    2.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8842   -2.5164    3.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1715   -0.6853    3.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2982   -0.9479    4.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4382    1.5277    4.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3021    3.3267    5.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8092    5.9813    3.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2114    5.5984    0.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5859   -3.8049    1.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9184   -6.0349    2.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6636   -8.1514    0.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4004   -6.9266   -1.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6020   -3.4282   -1.5410 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  1  0
 22 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 26 40  2  0
 40 41  1  0
 41 42  1  0
 41 43  2  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
  2 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 53 55  2  0
 15  4  1  0
 24 16  1  0
 45 25  2  0
 55 47  1  0
 13  6  1  0
 38 27  1  0
 36 29  1  0
  4 56  1  1
  5 57  1  0
  5 58  1  0
  8 59  1  0
  9 60  1  0
 11 61  1  0
 12 62  1  0
 15 63  1  1
 17 64  1  0
 19 65  1  0
 21 66  1  0
 23 67  1  0
 27 68  1  6
 30 69  1  0
 32 70  1  0
 33 71  1  0
 35 72  1  0
 37 73  1  0
 37 74  1  0
 38 75  1  1
 39 76  1  0
 40 77  1  0
 42 78  1  0
 44 79  1  0
 46 80  1  0
 48 81  1  0
 50 82  1  0
 52 83  1  0
 54 84  1  0
 55 85  1  0
M  END


  Mrv0541 02011301432D          

 55 61  0  0  0  0            999 V2000
   -5.5282  -13.3473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2427  -13.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5282  -11.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8137  -12.9348    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -6.6993   -6.4526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  5  3  2  0  0  0  0
  3  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5  9  1  0  0  0  0
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  7 12  1  0  0  0  0
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 16 17  1  0  0  0  0
 13 18  1  0  0  0  0
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 18 17  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
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 30 29  2  0  0  0  0
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 41 44  2  0  0  0  0
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 15 46  1  0  0  0  0
 22 47  1  1  0  0  0
 28 48  1  0  0  0  0
 27 49  1  0  0  0  0
 31 50  1  0  0  0  0
 32 51  1  0  0  0  0
 37  1  1  1  0  0  0
 44 52  1  0  0  0  0
 42 53  1  0  0  0  0
 30 54  1  0  0  0  0
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 35 34  1  1  0  0  0
 29 34  1  1  0  0  0
 23 24  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0038359

> <DATABASE_NAME>
hmdb

> <SMILES>
O[C@@H]1CC2=C(O[C@@H]1C1=C(C(O)=C(O)C(O)=C1)C1=C(O)C(O)=C(O)C=C1[C@H]1OC3=C(C[C@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)=CC(O)=C3)C=C(O)C=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C37H30O18/c38-12-3-18(40)14-7-24(46)35(53-25(14)5-12)16-8-22(44)31(48)33(50)28(16)29-17(9-23(45)32(49)34(29)51)36-27(10-15-19(41)4-13(39)6-26(15)54-36)55-37(52)11-1-20(42)30(47)21(43)2-11/h1-6,8-9,24,27,35-36,38-51H,7,10H2/t24-,27-,35-,36-/m1/s1

> <INCHI_KEY>
CTVAVEOYQKVFFY-DUSGSIEYSA-N

> <FORMULA>
C37H30O18

> <MOLECULAR_WEIGHT>
762.6233

> <EXACT_MASS>
762.143214156

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
72.51144862814914

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.86

> <JCHEM_LOGP>
4.241666816999999

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.46033793608054

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.892052268665961

> <JCHEM_PKA_STRONGEST_BASIC>
-5.548931353691427

> <JCHEM_POLAR_SURFACE_AREA>
327.98

> <JCHEM_REFRACTIVITY>
186.80410000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.80e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038359
     RDKit          3D
Theasinensin B
 85 91  0  0  0  0  0  0  0  0999 V2000
   -3.4603   -1.5873    0.5654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5151   -2.0451   -0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9312   -1.1226   -0.9894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3190    0.2590   -1.0684 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9655    0.5567   -2.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1027    1.9992   -2.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7467    2.4099   -3.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2303    1.4639   -4.6581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8818    3.7568   -3.9848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3939    4.6733   -3.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5408    6.0332   -3.3250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7533    4.2342   -1.9336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6060    2.8906   -1.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9588    2.4866   -0.5312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3325    1.1756   -0.4984 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0126    1.3272   -1.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3802    0.8651   -2.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6429    1.0487   -2.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0344    0.5903   -4.0597 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.7456   -2.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8707    1.9454   -2.5837 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2584    2.2225   -0.8517 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1277    2.9324   -0.0193 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9621    2.0074   -0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6149    2.4971    0.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7220    1.6398    2.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1829    0.2603    1.9013 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4607    0.2816    1.2794 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2332   -0.8549    1.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3703   -0.8079    0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1451   -1.9556    0.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2730   -1.9277   -0.4572 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7841   -3.0977    1.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6527   -3.1093    1.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3128   -4.2541    2.5591 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8824   -1.9638    1.9124 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6734   -1.9763    2.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2045   -0.5772    3.1460 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0159   -0.1385    4.1534 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3886    2.1337    3.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0370    3.4513    3.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3675    3.9206    4.6839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1300    4.2710    2.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5579    5.5924    2.4478 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2016    3.7874    1.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1014    4.6465   -0.0395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1279   -3.4497   -0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7964   -4.2574    0.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4947   -5.6065    0.9581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1844   -6.4029    1.8705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5080   -6.1836    0.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1868   -7.5508    0.3260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8292   -5.3948   -0.7001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1766   -5.9611   -1.4813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1436   -4.0343   -0.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1964    0.3305   -0.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0226    0.0892   -2.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5276    0.0215   -3.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6990    1.6971   -5.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3828    4.1416   -4.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4003    6.4605   -2.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3788    4.9742   -1.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3110    0.9755    0.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2995    0.3065   -2.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4618    0.0783   -4.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5820    2.4296   -2.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0621    3.1157   -0.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5278   -0.3074    1.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6146    0.0940   -0.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5373   -1.1037   -0.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4398   -3.9497    0.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8999   -5.0745    2.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8359   -2.5208    2.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8842   -2.5164    3.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1715   -0.6853    3.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2982   -0.9479    4.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4382    1.5277    4.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3021    3.3267    5.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8092    5.9813    3.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2114    5.5984    0.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5859   -3.8049    1.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9184   -6.0349    2.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6636   -8.1514    0.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4004   -6.9266   -1.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6020   -3.4282   -1.5410 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  1  0
 22 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 26 40  2  0
 40 41  1  0
 41 42  1  0
 41 43  2  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
  2 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 53 55  2  0
 15  4  1  0
 24 16  1  0
 45 25  2  0
 55 47  1  0
 13  6  1  0
 38 27  1  0
 36 29  1  0
  4 56  1  1
  5 57  1  0
  5 58  1  0
  8 59  1  0
  9 60  1  0
 11 61  1  0
 12 62  1  0
 15 63  1  1
 17 64  1  0
 19 65  1  0
 21 66  1  0
 23 67  1  0
 27 68  1  6
 30 69  1  0
 32 70  1  0
 33 71  1  0
 35 72  1  0
 37 73  1  0
 37 74  1  0
 38 75  1  1
 39 76  1  0
 40 77  1  0
 42 78  1  0
 44 79  1  0
 46 80  1  0
 48 81  1  0
 50 82  1  0
 52 83  1  0
 54 84  1  0
 55 85  1  0
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  O   UNK     0     -10.319 -24.915   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0     -11.653 -25.685   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -11.653 -27.225   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0     -12.987 -24.915   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0     -10.319 -27.995   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -12.987 -27.995   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -12.986 -29.535   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -11.653 -30.305   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -10.319 -29.535   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -8.985 -30.305   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0     -11.653 -31.845   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0     -14.320 -30.305   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0     -12.505 -13.585   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -13.839 -14.355   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -13.839 -15.895   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -12.505 -16.665   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -11.172 -15.895   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -11.172 -14.355   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -9.838 -13.585   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -9.838 -16.665   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -8.504 -15.895   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -8.504 -14.355   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -7.171 -16.665   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.837 -15.895   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -7.171 -18.205   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.837 -18.975   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.503 -18.205   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.503 -16.665   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -10.319 -20.295   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -11.653 -19.525   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -12.987 -20.295   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -12.987 -21.835   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -11.653 -22.605   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -10.319 -21.835   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -8.986 -22.605   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -7.652 -21.835   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -8.986 -24.145   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -7.652 -24.915   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.318 -24.145   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -6.318 -22.605   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.985 -21.835   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.985 -24.915   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -3.651 -24.145   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -3.651 -22.605   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0     -12.505 -12.045   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0     -15.173 -16.665   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -7.171 -13.585   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -3.170 -15.895   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -3.170 -18.975   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0     -14.320 -19.525   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0     -14.320 -22.605   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -2.317 -21.835   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -4.985 -26.455   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0     -11.653 -17.985   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -5.837 -20.515   0.000  0.00  0.00           O+0
CONECT    1    2   37                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2    5    6                                                  
CONECT    4    2                                                            
CONECT    5    3    9                                                       
CONECT    6    3    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9   11                                                  
CONECT    9    8    5   10                                                  
CONECT   10    9                                                            
CONECT   11    8                                                            
CONECT   12    7                                                            
CONECT   13   14   18   45                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   46                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   13   19   17                                                  
CONECT   19   18   22                                                       
CONECT   20   17   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21   19   47                                                  
CONECT   23   21   25   24                                                  
CONECT   24   28   23                                                       
CONECT   25   23   26   29                                                  
CONECT   26   25   27   55                                                  
CONECT   27   26   28   49                                                  
CONECT   28   27   24   48                                                  
CONECT   29   25   30   34                                                  
CONECT   30   29   31   54                                                  
CONECT   31   30   32   50                                                  
CONECT   32   31   33   51                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   29                                                  
CONECT   35   36   37   34                                                  
CONECT   36   35   40                                                       
CONECT   37   35   38    1                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   42                                                  
CONECT   40   36   41   39                                                  
CONECT   41   40   44                                                       
CONECT   42   39   43   53                                                  
CONECT   43   42   44                                                       
CONECT   44   43   41   52                                                  
CONECT   45   13                                                            
CONECT   46   15                                                            
CONECT   47   22                                                            
CONECT   48   28                                                            
CONECT   49   27                                                            
CONECT   50   31                                                            
CONECT   51   32                                                            
CONECT   52   44                                                            
CONECT   53   42                                                            
CONECT   54   30                                                            
CONECT   55   26                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  122    0
END

COMPND    HMDB0038359
HETATM    1  O1  UNL     1      -3.460  -1.587   0.565  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.515  -2.045  -0.162  1.00  0.00           C  
HETATM    3  O2  UNL     1      -1.931  -1.123  -0.989  1.00  0.00           O  
HETATM    4  C2  UNL     1      -2.319   0.259  -1.068  1.00  0.00           C  
HETATM    5  C3  UNL     1      -2.965   0.557  -2.370  1.00  0.00           C  
HETATM    6  C4  UNL     1      -3.103   1.999  -2.607  1.00  0.00           C  
HETATM    7  C5  UNL     1      -3.747   2.410  -3.765  1.00  0.00           C  
HETATM    8  O3  UNL     1      -4.230   1.464  -4.658  1.00  0.00           O  
HETATM    9  C6  UNL     1      -3.882   3.757  -3.985  1.00  0.00           C  
HETATM   10  C7  UNL     1      -3.394   4.673  -3.084  1.00  0.00           C  
HETATM   11  O4  UNL     1      -3.541   6.033  -3.325  1.00  0.00           O  
HETATM   12  C8  UNL     1      -2.753   4.234  -1.934  1.00  0.00           C  
HETATM   13  C9  UNL     1      -2.606   2.891  -1.692  1.00  0.00           C  
HETATM   14  O5  UNL     1      -1.959   2.487  -0.531  1.00  0.00           O  
HETATM   15  C10 UNL     1      -1.332   1.176  -0.498  1.00  0.00           C  
HETATM   16  C11 UNL     1      -0.013   1.327  -1.070  1.00  0.00           C  
HETATM   17  C12 UNL     1       0.380   0.865  -2.305  1.00  0.00           C  
HETATM   18  C13 UNL     1       1.643   1.049  -2.833  1.00  0.00           C  
HETATM   19  O6  UNL     1       2.034   0.590  -4.060  1.00  0.00           O  
HETATM   20  C14 UNL     1       2.598   1.746  -2.081  1.00  0.00           C  
HETATM   21  O7  UNL     1       3.871   1.945  -2.584  1.00  0.00           O  
HETATM   22  C15 UNL     1       2.258   2.222  -0.852  1.00  0.00           C  
HETATM   23  O8  UNL     1       3.128   2.932  -0.019  1.00  0.00           O  
HETATM   24  C16 UNL     1       0.962   2.007  -0.362  1.00  0.00           C  
HETATM   25  C17 UNL     1       0.615   2.497   0.968  1.00  0.00           C  
HETATM   26  C18 UNL     1       0.722   1.640   2.060  1.00  0.00           C  
HETATM   27  C19 UNL     1       1.183   0.260   1.901  1.00  0.00           C  
HETATM   28  O9  UNL     1       2.461   0.282   1.279  1.00  0.00           O  
HETATM   29  C20 UNL     1       3.233  -0.855   1.212  1.00  0.00           C  
HETATM   30  C21 UNL     1       4.370  -0.808   0.402  1.00  0.00           C  
HETATM   31  C22 UNL     1       5.145  -1.956   0.338  1.00  0.00           C  
HETATM   32  O10 UNL     1       6.273  -1.928  -0.457  1.00  0.00           O  
HETATM   33  C23 UNL     1       4.784  -3.098   1.059  1.00  0.00           C  
HETATM   34  C24 UNL     1       3.653  -3.109   1.850  1.00  0.00           C  
HETATM   35  O11 UNL     1       3.313  -4.254   2.559  1.00  0.00           O  
HETATM   36  C25 UNL     1       2.882  -1.964   1.912  1.00  0.00           C  
HETATM   37  C26 UNL     1       1.673  -1.976   2.754  1.00  0.00           C  
HETATM   38  C27 UNL     1       1.204  -0.577   3.146  1.00  0.00           C  
HETATM   39  O12 UNL     1       2.016  -0.139   4.153  1.00  0.00           O  
HETATM   40  C28 UNL     1       0.389   2.134   3.299  1.00  0.00           C  
HETATM   41  C29 UNL     1      -0.037   3.451   3.419  1.00  0.00           C  
HETATM   42  O13 UNL     1      -0.367   3.921   4.684  1.00  0.00           O  
HETATM   43  C30 UNL     1      -0.130   4.271   2.317  1.00  0.00           C  
HETATM   44  O14 UNL     1      -0.558   5.592   2.448  1.00  0.00           O  
HETATM   45  C31 UNL     1       0.202   3.787   1.070  1.00  0.00           C  
HETATM   46  O15 UNL     1       0.101   4.646  -0.040  1.00  0.00           O  
HETATM   47  C32 UNL     1      -2.128  -3.450  -0.078  1.00  0.00           C  
HETATM   48  C33 UNL     1      -2.796  -4.257   0.818  1.00  0.00           C  
HETATM   49  C34 UNL     1      -2.495  -5.606   0.958  1.00  0.00           C  
HETATM   50  O16 UNL     1      -3.184  -6.403   1.871  1.00  0.00           O  
HETATM   51  C35 UNL     1      -1.508  -6.184   0.199  1.00  0.00           C  
HETATM   52  O17 UNL     1      -1.187  -7.551   0.326  1.00  0.00           O  
HETATM   53  C36 UNL     1      -0.829  -5.395  -0.700  1.00  0.00           C  
HETATM   54  O18 UNL     1       0.177  -5.961  -1.481  1.00  0.00           O  
HETATM   55  C37 UNL     1      -1.144  -4.034  -0.832  1.00  0.00           C  
HETATM   56  H1  UNL     1      -3.196   0.330  -0.312  1.00  0.00           H  
HETATM   57  H2  UNL     1      -4.023   0.089  -2.290  1.00  0.00           H  
HETATM   58  H3  UNL     1      -2.528   0.021  -3.252  1.00  0.00           H  
HETATM   59  H4  UNL     1      -4.699   1.697  -5.502  1.00  0.00           H  
HETATM   60  H5  UNL     1      -4.383   4.142  -4.885  1.00  0.00           H  
HETATM   61  H6  UNL     1      -4.400   6.461  -2.954  1.00  0.00           H  
HETATM   62  H7  UNL     1      -2.379   4.974  -1.242  1.00  0.00           H  
HETATM   63  H8  UNL     1      -1.311   0.975   0.615  1.00  0.00           H  
HETATM   64  H9  UNL     1      -0.300   0.307  -2.954  1.00  0.00           H  
HETATM   65  H10 UNL     1       1.462   0.078  -4.704  1.00  0.00           H  
HETATM   66  H11 UNL     1       4.582   2.430  -2.096  1.00  0.00           H  
HETATM   67  H12 UNL     1       4.062   3.116  -0.319  1.00  0.00           H  
HETATM   68  H13 UNL     1       0.528  -0.307   1.184  1.00  0.00           H  
HETATM   69  H14 UNL     1       4.615   0.094  -0.140  1.00  0.00           H  
HETATM   70  H15 UNL     1       6.537  -1.104  -0.979  1.00  0.00           H  
HETATM   71  H16 UNL     1       5.440  -3.950   0.953  1.00  0.00           H  
HETATM   72  H17 UNL     1       3.900  -5.075   2.490  1.00  0.00           H  
HETATM   73  H18 UNL     1       0.836  -2.521   2.250  1.00  0.00           H  
HETATM   74  H19 UNL     1       1.884  -2.516   3.703  1.00  0.00           H  
HETATM   75  H20 UNL     1       0.172  -0.685   3.526  1.00  0.00           H  
HETATM   76  H21 UNL     1       2.298  -0.948   4.689  1.00  0.00           H  
HETATM   77  H22 UNL     1       0.438   1.528   4.220  1.00  0.00           H  
HETATM   78  H23 UNL     1      -0.302   3.327   5.497  1.00  0.00           H  
HETATM   79  H24 UNL     1      -0.809   5.981   3.342  1.00  0.00           H  
HETATM   80  H25 UNL     1      -0.211   5.598   0.087  1.00  0.00           H  
HETATM   81  H26 UNL     1      -3.586  -3.805   1.430  1.00  0.00           H  
HETATM   82  H27 UNL     1      -3.918  -6.035   2.455  1.00  0.00           H  
HETATM   83  H28 UNL     1      -1.664  -8.151   0.972  1.00  0.00           H  
HETATM   84  H29 UNL     1       0.400  -6.927  -1.389  1.00  0.00           H  
HETATM   85  H30 UNL     1      -0.602  -3.428  -1.541  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   47
CONECT    3    4
CONECT    4    5   15   56
CONECT    5    6   57   58
CONECT    6    7    7   13
CONECT    7    8    9
CONECT    8   59
CONECT    9   10   10   60
CONECT   10   11   12
CONECT   11   61
CONECT   12   13   13   62
CONECT   13   14
CONECT   14   15
CONECT   15   16   63
CONECT   16   17   17   24
CONECT   17   18   64
CONECT   18   19   20   20
CONECT   19   65
CONECT   20   21   22
CONECT   21   66
CONECT   22   23   24   24
CONECT   23   67
CONECT   24   25
CONECT   25   26   45   45
CONECT   26   27   40   40
CONECT   27   28   38   68
CONECT   28   29
CONECT   29   30   30   36
CONECT   30   31   69
CONECT   31   32   33   33
CONECT   32   70
CONECT   33   34   71
CONECT   34   35   36   36
CONECT   35   72
CONECT   36   37
CONECT   37   38   73   74
CONECT   38   39   75
CONECT   39   76
CONECT   40   41   77
CONECT   41   42   43   43
CONECT   42   78
CONECT   43   44   45
CONECT   44   79
CONECT   45   46
CONECT   46   80
CONECT   47   48   48   55
CONECT   48   49   81
CONECT   49   50   51   51
CONECT   50   82
CONECT   51   52   53
CONECT   52   83
CONECT   53   54   55   55
CONECT   54   84
CONECT   55   85
END

HMDB0038359
     RDKit          3D
Theasinensin B
 85 91  0  0  0  0  0  0  0  0999 V2000
   -3.4603   -1.5873    0.5654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5151   -2.0451   -0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9312   -1.1226   -0.9894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3190    0.2590   -1.0684 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9655    0.5567   -2.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1027    1.9992   -2.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7467    2.4099   -3.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2303    1.4639   -4.6581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8818    3.7568   -3.9848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3939    4.6733   -3.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5408    6.0332   -3.3250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7533    4.2342   -1.9336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6060    2.8906   -1.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9588    2.4866   -0.5312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3325    1.1756   -0.4984 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0126    1.3272   -1.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3802    0.8651   -2.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6429    1.0487   -2.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0344    0.5903   -4.0597 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.7456   -2.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8707    1.9454   -2.5837 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2584    2.2225   -0.8517 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1277    2.9324   -0.0193 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9621    2.0074   -0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6149    2.4971    0.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7220    1.6398    2.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1829    0.2603    1.9013 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4607    0.2816    1.2794 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2332   -0.8549    1.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3703   -0.8079    0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1451   -1.9556    0.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2730   -1.9277   -0.4572 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7841   -3.0977    1.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6527   -3.1093    1.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3128   -4.2541    2.5591 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8824   -1.9638    1.9124 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6734   -1.9763    2.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2045   -0.5772    3.1460 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0159   -0.1385    4.1534 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3886    2.1337    3.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0370    3.4513    3.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3675    3.9206    4.6839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1300    4.2710    2.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5579    5.5924    2.4478 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2016    3.7874    1.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1014    4.6465   -0.0395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1279   -3.4497   -0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7964   -4.2574    0.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4947   -5.6065    0.9581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1844   -6.4029    1.8705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5080   -6.1836    0.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1868   -7.5508    0.3260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8292   -5.3948   -0.7001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1766   -5.9611   -1.4813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1436   -4.0343   -0.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1964    0.3305   -0.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0226    0.0892   -2.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5276    0.0215   -3.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6990    1.6971   -5.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3828    4.1416   -4.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4003    6.4605   -2.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3788    4.9742   -1.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3110    0.9755    0.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2995    0.3065   -2.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4618    0.0783   -4.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5820    2.4296   -2.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0621    3.1157   -0.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5278   -0.3074    1.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6146    0.0940   -0.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5373   -1.1037   -0.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4398   -3.9497    0.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8999   -5.0745    2.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8359   -2.5208    2.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8842   -2.5164    3.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1715   -0.6853    3.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2982   -0.9479    4.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4382    1.5277    4.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3021    3.3267    5.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8092    5.9813    3.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2114    5.5984    0.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5859   -3.8049    1.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9184   -6.0349    2.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6636   -8.1514    0.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4004   -6.9266   -1.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6020   -3.4282   -1.5410 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  1  0
 22 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 26 40  2  0
 40 41  1  0
 41 42  1  0
 41 43  2  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
  2 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 53 55  2  0
 15  4  1  0
 24 16  1  0
 45 25  2  0
 55 47  1  0
 13  6  1  0
 38 27  1  0
 36 29  1  0
  4 56  1  1
  5 57  1  0
  5 58  1  0
  8 59  1  0
  9 60  1  0
 11 61  1  0
 12 62  1  0
 15 63  1  1
 17 64  1  0
 19 65  1  0
 21 66  1  0
 23 67  1  0
 27 68  1  6
 30 69  1  0
 32 70  1  0
 33 71  1  0
 35 72  1  0
 37 73  1  0
 37 74  1  0
 38 75  1  1
 39 76  1  0
 40 77  1  0
 42 78  1  0
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 46 80  1  0
 48 81  1  0
 50 82  1  0
 52 83  1  0
 54 84  1  0
 55 85  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Epigallocatechin-3-O-gallate epigallocatechin dimer	MeSH
EGCG-egc dimer	MeSH
(2R,3R)-2-{2',3',4,4',5,6-hexahydroxy-6'-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]-[1,1'-biphenyl]-2-yl}-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoic acid	Generator
Theasinensin b	MeSH

Chemical Formula

C₃₇H₃₀O₁₈

Average Molecular Weight

762.6233

Monoisotopic Molecular Weight

762.143214156

IUPAC Name

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

Traditional Name

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

CAS Registry Number

89064-32-4

SMILES

O[C@@H]1CC2=C(O[C@@H]1C1=C(C(O)=C(O)C(O)=C1)C1=C(O)C(O)=C(O)C=C1[C@H]1OC3=C(C[C@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1)C(O)=CC(O)=C3)C=C(O)C=C2O

InChI Identifier

InChI=1S/C37H30O18/c38-12-3-18(40)14-7-24(46)35(53-25(14)5-12)16-8-22(44)31(48)33(50)28(16)29-17(9-23(45)32(49)34(29)51)36-27(10-15-19(41)4-13(39)6-26(15)54-36)55-37(52)11-1-20(42)30(47)21(43)2-11/h1-6,8-9,24,27,35-36,38-51H,7,10H2/t24-,27-,35-,36-/m1/s1

InChI Key

CTVAVEOYQKVFFY-DUSGSIEYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as complex tannins. These are tannins made of a catechin bound to a gallotannin or elagitannin.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Complex tannins

Direct Parent

Complex tannins

Alternative Parents

Substituents

Complex tannin
Catechin gallate
Epigallocatechin
Catechin
Hydroxyflavonoid
Flavan-3-ol
3'-hydroxyflavonoid
7-hydroxyflavonoid
5-hydroxyflavonoid
4'-hydroxyflavonoid
3-hydroxyflavonoid
Flavan
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
Pyrogallol derivative
Benzoic acid or derivatives
Benzoyl
Phenol
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Secondary alcohol
Carboxylic acid ester
Oxacycle
Polyol
Monocarboxylic acid or derivatives
Ether
Organoheterocyclic compound
Carboxylic acid derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Alcohol
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0038359)
Cell membrane (HMDB: HMDB0038359)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038359)

Source

Exogenous

Exogenous (HMDB: HMDB0038359)

Food

Food (HMDB: HMDB0038359)

Tea

Endogenous

Plant

Plant (HMDB: HMDB0038359)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0038359)

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	0.18 g/L	ALOGPS
logP	2.86	ALOGPS
logP	4.24	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	7.89	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	327.98 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	186.8 m³·mol⁻¹	ChemAxon
Polarizability	72.51 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	244.979	30932474
DeepCCS	[M-H]-	243.084	30932474
DeepCCS	[M-2H]-	277.0	30932474
DeepCCS	[M+Na]+	251.103	30932474
AllCCS	[M+H]+	265.0	32859911
AllCCS	[M+H-H2O]+	264.4	32859911
AllCCS	[M+NH4]+	265.5	32859911
AllCCS	[M+Na]+	265.7	32859911
AllCCS	[M-H]-	262.1	32859911
AllCCS	[M+Na-2H]-	265.4	32859911
AllCCS	[M+HCOO]-	269.1	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.	3.03 minutes	32390414
Predicted by Siyang on May 30, 2022	13.1714 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.66 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	124.9 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1394.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	131.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	95.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	97.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	113.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	812.9 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	463.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	1163.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	740.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	336.8 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	1578.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	242.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	320.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	592.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	616.3 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	689.4 seconds	40023050

Predicted Kovats Retention Indices

Not Available

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Theasinensin B GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Theasinensin B GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Theasinensin B GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Theasinensin B GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Theasinensin B GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Theasinensin B GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Theasinensin B GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Theasinensin B GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Theasinensin B GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Theasinensin B GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Theasinensin B GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Theasinensin B GC-MS (TMS_1_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Theasinensin B GC-MS (TMS_1_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Theasinensin B GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Theasinensin B GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Theasinensin B GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Theasinensin B GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Theasinensin B GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Theasinensin B GC-MS (TBDMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Theasinensin B GC-MS (TBDMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Theasinensin B GC-MS (TBDMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Theasinensin B GC-MS (TBDMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Theasinensin B GC-MS (TBDMS_1_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Theasinensin B GC-MS (TBDMS_1_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Theasinensin B GC-MS (TBDMS_1_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theasinensin B 10V, Positive-QTOF	splash10-0iki-0900231800-2060d59d35b42ee0d41b	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theasinensin B 20V, Positive-QTOF	splash10-0f79-0900110100-dfa1fc7a29c6af3cd037	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theasinensin B 40V, Positive-QTOF	splash10-0079-1900110100-23f031026aef19ab6518	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theasinensin B 10V, Negative-QTOF	splash10-03di-0401001900-5c671f0dd9d29396823c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theasinensin B 20V, Negative-QTOF	splash10-05w0-0912204400-aacfe18dc8380d20cd52	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theasinensin B 40V, Negative-QTOF	splash10-004i-0900000000-a3b976802a43bc45e208	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theasinensin B 10V, Positive-QTOF	splash10-03dl-0000060900-130a5b4587b4d3b6d527	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theasinensin B 20V, Positive-QTOF	splash10-01ox-0400062900-70128685086cb522a3ba	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theasinensin B 40V, Positive-QTOF	splash10-0002-6850954800-8989d656e958f947de2f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theasinensin B 10V, Negative-QTOF	splash10-03di-0100014900-c95ee5dcc0079f0b0d8a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theasinensin B 20V, Negative-QTOF	splash10-01tc-0900011600-71e5bc4f16171104aed4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theasinensin B 40V, Negative-QTOF	splash10-004i-0900002200-ae0019f0164ab4f43248	2021-09-22	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

FDB017696

KNApSAcK ID

C00008916

Chemspider ID

410676

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Theasinensin B

METLIN ID

Not Available

PubChem Compound

5152866

PDB ID

Not Available

ChEBI ID

Not Available

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 B (HMDB0038359)

MOL for HMDB0038359 (Theasinensin B)

3D MOL for HMDB0038359 (Theasinensin B)

3D SDF for HMDB0038359 (Theasinensin B)

3D-SDF for HMDB0038359 (Theasinensin B)

PDB for HMDB0038359 (Theasinensin B)

3D PDB for HMDB0038359 (Theasinensin B)

SMILES for HMDB0038359 (Theasinensin B)

INCHI for HMDB0038359 (Theasinensin B)

Structure for HMDB0038359 (Theasinensin B)

3D Structure for HMDB0038359 (Theasinensin B)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

GC-MS Spectra

MS/MS Spectra