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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:18:42 UTC

Update Date

2022-03-07 02:56:20 UTC

HMDB ID

HMDB0039772

Secondary Accession Numbers

HMDB39772

Metabolite Identification

Common Name

Epigallocatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate

Description

Epigallocatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''. Epigallocatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate has been detected, but not quantified in, several different foods, such as black tea, green tea, herbal tea, red tea, and teas (Camellia sinensis). This could make epigallocatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Epigallocatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate.

Structure

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


  Mrv0541 10221206552D          

 65 72  0  0  0  0            999 V2000
   -4.5630   -0.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2775   -0.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2775   -1.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5629   -1.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8485   -1.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8485   -0.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1341   -0.1856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1340   -1.8356    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4196   -1.4231    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4196   -0.5980    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7051   -0.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9907    1.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7051    0.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9907   -0.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2762   -0.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2762    0.6395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9919   -0.1857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6071   -2.2838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4383    1.0520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4383   -0.5980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5629   -2.6606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4458   -5.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4458   -4.3424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1603   -3.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8748   -4.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8747   -5.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1602   -5.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1602   -6.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5892   -5.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5892   -6.4050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8747   -6.8175    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8747   -7.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1602   -8.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1602   -8.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5892   -8.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5892   -8.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8747   -9.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7313   -3.9299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8747  -10.1175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3036   -9.2925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5893   -3.9300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7326   -6.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7326   -5.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4471   -5.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1615   -5.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1615   -6.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4470   -7.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8760   -5.5800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8760   -7.2300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4471   -4.7549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0181   -7.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0181   -8.0549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3036   -6.8174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1074   -3.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6070   -3.9337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6070   -4.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1074   -5.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8219   -4.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8219   -3.9338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1074   -5.9963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5364   -5.1712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3215   -5.1713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1074   -2.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8219   -2.2837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9907    1.8770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  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
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  2 17  1  0  0  0  0
  9 18  1  6  0  0  0
 16 19  1  0  0  0  0
 15 20  1  0  0  0  0
  4 21  1  0  0  0  0
 22 23  2  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 23 38  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 41  1  0  0  0  0
 27 26  2  0  0  0  0
 26 29  1  0  0  0  0
 28 27  1  0  0  0  0
 28 31  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 53  1  6  0  0  0
 31 32  1  6  0  0  0
 34 32  2  0  0  0  0
 32 35  1  0  0  0  0
 33 34  1  0  0  0  0
 33 37  2  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 40  1  0  0  0  0
 37 39  1  0  0  0  0
  8 24  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
 45 48  1  0  0  0  0
 46 49  1  0  0  0  0
 44 50  1  0  0  0  0
 42 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 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
 57 60  1  0  0  0  0
 58 61  1  0  0  0  0
 56 62  1  0  0  0  0
 54 63  1  0  0  0  0
 63 64  2  0  0  0  0
 63 18  1  0  0  0  0
 12 65  1  0  0  0  0
M  END

HMDB0039772
     RDKit          3D
Epigallocatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate
 99106  0  0  0  0  0  0  0  0999 V2000
   -3.7857    1.9117   -1.1180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6222    0.9366   -1.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3748   -0.0179   -0.1646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3231    0.0564    0.7588 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3391   -1.1001    0.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2241   -0.8726    1.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4695   -0.4014    2.7757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4594   -0.1620    3.6454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8818   -0.4031    3.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8268   -0.1053    4.1998 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1758   -0.8788    1.9802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5481   -1.0773    1.4991 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1913   -2.3636    1.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9159   -3.2335    2.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9161   -2.9423    3.5777 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6406   -4.4463    2.8605 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6252   -4.7672    2.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3579   -5.9728    2.1764 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9426   -3.9526    0.9566 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2192   -2.7575    0.7884 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4969   -1.9106   -0.2719 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2716   -1.3874   -0.8926 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6011   -0.7518   -2.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9025    0.3989   -2.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2190    1.0983   -3.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5368    2.2132   -4.1738 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3046    0.5991   -4.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6456    1.2942   -5.6978 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9252   -0.4827   -4.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0065   -1.0525   -4.8474 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6220   -1.1922   -2.9744 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7691   -0.4469    0.1371 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8300    0.5271    0.2576 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6135    1.8953    0.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278    2.2855    0.1110 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7237    2.8434    0.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0246    2.3439    0.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0648    3.2362    0.5912 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4017    2.8241    0.7500 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8615    4.6249    0.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9603    5.4748    0.6079 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6127    5.0787    0.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3213    6.4520    0.2595 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5159    4.2023    0.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1021   -1.1077    1.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3471   -1.5895   -0.0941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8280   -0.1692    3.1329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8162    0.1522    2.1608 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1365   -0.4257    2.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8833   -0.0155    3.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1409   -0.4521    3.8406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6796   -1.4736    3.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9571   -1.9530    3.3468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9614   -1.9149    1.9703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4505   -2.9503    1.1075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6757   -1.4367    1.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6904    0.9039   -2.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8363    1.9471   -2.9717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8788    1.9105   -3.9442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9461    3.0233   -4.7921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7381    0.8899   -4.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7330    0.8640   -4.9820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6146   -0.1917   -3.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4884   -1.2472   -3.2557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6027   -0.1508   -2.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7058    0.9958    0.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0361   -1.0247   -0.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8835   -2.0355    0.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6306    0.1834    4.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8052   -0.2603    4.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1601   -0.3757    2.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7523   -3.6295    4.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3852   -5.1154    3.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1915   -5.9186    2.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7301   -4.2034    0.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6724   -2.2708   -1.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0693    0.7903   -2.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7546    2.7697   -4.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4155    1.0361   -6.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3312   -0.6501   -5.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1702   -2.0612   -2.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8821    0.1677   -0.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2069    1.2819    0.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1352    3.5023    0.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8041    6.4691    0.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0242    7.1643    0.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5495    4.6531    0.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 10221206552D          

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M  END
> <DATABASE_ID>
HMDB0039772

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C44H34O21/c45-18-10-22(48)33-31(11-18)63-41(15-4-24(50)37(57)25(51)5-15)42(65-44(61)17-8-28(54)39(59)29(55)9-17)35(33)34-23(49)13-30-19(36(34)56)12-32(40(62-30)14-1-2-20(46)21(47)3-14)64-43(60)16-6-26(52)38(58)27(53)7-16/h1-11,13,32,35,40-42,45-59H,12H2/t32-,35-,40-,41-,42-/m1/s1

> <INCHI_KEY>
KRHJUZZZEMFSIW-XREIVNNOSA-N

> <FORMULA>
C44H34O21

> <MOLECULAR_WEIGHT>
898.7282

> <EXACT_MASS>
898.15925815

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
85.95053338800201

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.76

> <JCHEM_LOGP>
5.981387459333333

> <ALOGPS_LOGS>
-3.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.320258448291035

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.771058805508238

> <JCHEM_PKA_STRONGEST_BASIC>
-5.548931352793802

> <JCHEM_POLAR_SURFACE_AREA>
374.51000000000005

> <JCHEM_REFRACTIVITY>
220.01830000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.66e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039772
     RDKit          3D
Epigallocatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate
 99106  0  0  0  0  0  0  0  0999 V2000
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    7.0648    3.2362    0.5912 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4017    2.8241    0.7500 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8615    4.6249    0.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9603    5.4748    0.6079 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6127    5.0787    0.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3213    6.4520    0.2595 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5159    4.2023    0.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1021   -1.1077    1.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3471   -1.5895   -0.0941 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8162    0.1522    2.1608 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1365   -0.4257    2.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8833   -0.0155    3.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1409   -0.4521    3.8406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6796   -1.4736    3.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9571   -1.9530    3.3468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9614   -1.9149    1.9703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4505   -2.9503    1.1075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6757   -1.4367    1.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6904    0.9039   -2.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8363    1.9471   -2.9717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8788    1.9105   -3.9442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9461    3.0233   -4.7921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7381    0.8899   -4.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7330    0.8640   -4.9820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6146   -0.1917   -3.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4884   -1.2472   -3.2557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6027   -0.1508   -2.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7058    0.9958    0.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0361   -1.0247   -0.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8835   -2.0355    0.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6306    0.1834    4.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8052   -0.2603    4.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1601   -0.3757    2.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7523   -3.6295    4.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3852   -5.1154    3.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1915   -5.9186    2.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7301   -4.2034    0.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6724   -2.2708   -1.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0693    0.7903   -2.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7546    2.7697   -4.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4155    1.0361   -6.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3312   -0.6501   -5.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1702   -2.0612   -2.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8821    0.1677   -0.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2069    1.2819    0.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1352    3.5023    0.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8041    6.4691    0.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0242    7.1643    0.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5495    4.6531    0.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2459   -1.8184   -0.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9557    1.2995    2.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4928    0.7902    4.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6975   -0.0891    4.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4344   -1.5564    4.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3447   -3.3152    1.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2089   -1.8584    0.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1776    2.7837   -2.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6912    3.0128   -5.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3804    0.0433   -5.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3693   -2.0192   -2.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4788   -0.9721   -1.5346 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
  8  9  2  0
  9 10  1  0
  9 11  1  0
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 65 99  1  0
M  END

HEADER    PROTEIN                                 22-OCT-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-OCT-12         0                                  
HETATM    1  C   UNK     0      -8.518  -0.346   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.851  -1.116   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.851  -2.657   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.517  -3.426   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.184  -2.656   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.184  -1.116   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -5.850  -0.346   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -5.850  -3.426   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.517  -2.656   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.517  -1.116   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.183  -0.346   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.849   1.964   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.183   1.194   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.849  -1.116   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.516  -0.346   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.516   1.194   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0     -11.185  -0.347   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -1.133  -4.263   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       0.818   1.964   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       0.818  -1.116   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -8.517  -4.966   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -4.565  -9.646   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.565  -8.106   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.899  -7.336   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -7.233  -8.106   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -7.233  -9.646   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.899 -10.416   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -5.899 -11.956   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -8.567 -10.416   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -8.567 -11.956   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -7.233 -12.726   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -7.233 -14.266   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.899 -16.576   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.899 -15.036   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -8.567 -15.036   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -8.567 -16.576   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -7.233 -17.346   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -3.232  -7.336   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -7.233 -18.886   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -9.900 -17.346   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -8.567  -7.336   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0     -12.568 -12.726   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -12.568 -11.186   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -13.901 -10.416   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -15.235 -11.186   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -15.235 -12.726   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -13.901 -13.496   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0     -16.569 -10.416   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0     -16.569 -13.496   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0     -13.901  -8.876   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0     -11.234 -13.496   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0     -11.234 -15.036   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -9.900 -12.726   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       0.200  -6.573   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -1.133  -7.343   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -1.133  -8.883   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       0.200  -9.653   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       1.534  -8.883   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       1.534  -7.343   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       0.200 -11.193   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       2.868  -9.653   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      -2.467  -9.653   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0       0.200  -5.033   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       1.534  -4.263   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      -1.849   3.504   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   17                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   21                                                  
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5                                                  
CONECT    7    6   10                                                       
CONECT    8    5    9   24                                                  
CONECT    9    8   10   18                                                  
CONECT   10    7    9   11                                                  
CONECT   11   10   13   14                                                  
CONECT   12   13   16   65                                                  
CONECT   13   11   12                                                       
CONECT   14   11   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   12   15   19                                                  
CONECT   17    2                                                            
CONECT   18    9   63                                                       
CONECT   19   16                                                            
CONECT   20   15                                                            
CONECT   21    4                                                            
CONECT   22   23   27                                                       
CONECT   23   22   24   38                                                  
CONECT   24   23   25    8                                                  
CONECT   25   24   26   41                                                  
CONECT   26   25   27   29                                                  
CONECT   27   22   26   28                                                  
CONECT   28   27   31                                                       
CONECT   29   26   30                                                       
CONECT   30   29   31   53                                                  
CONECT   31   28   30   32                                                  
CONECT   32   31   34   35                                                  
CONECT   33   34   37                                                       
CONECT   34   32   33                                                       
CONECT   35   32   36                                                       
CONECT   36   35   37   40                                                  
CONECT   37   33   36   39                                                  
CONECT   38   23                                                            
CONECT   39   37                                                            
CONECT   40   36                                                            
CONECT   41   25                                                            
CONECT   42   43   47   51                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   50                                                  
CONECT   45   44   46   48                                                  
CONECT   46   45   47   49                                                  
CONECT   47   46   42                                                       
CONECT   48   45                                                            
CONECT   49   46                                                            
CONECT   50   44                                                            
CONECT   51   42   52   53                                                  
CONECT   52   51                                                            
CONECT   53   30   51                                                       
CONECT   54   55   59   63                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57   62                                                  
CONECT   57   56   58   60                                                  
CONECT   58   57   59   61                                                  
CONECT   59   58   54                                                       
CONECT   60   57                                                            
CONECT   61   58                                                            
CONECT   62   56                                                            
CONECT   63   54   64   18                                                  
CONECT   64   63                                                            
CONECT   65   12                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  144    0
END

COMPND    HMDB0039772
HETATM    1  O1  UNL     1      -3.786   1.912  -1.118  1.00  0.00           O  
HETATM    2  C1  UNL     1      -4.622   0.937  -1.136  1.00  0.00           C  
HETATM    3  O2  UNL     1      -4.375  -0.018  -0.165  1.00  0.00           O  
HETATM    4  C2  UNL     1      -3.323   0.056   0.759  1.00  0.00           C  
HETATM    5  C3  UNL     1      -2.339  -1.100   0.555  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.224  -0.873   1.511  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.469  -0.401   2.776  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.459  -0.162   3.645  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.882  -0.403   3.235  1.00  0.00           C  
HETATM   10  O3  UNL     1       1.827  -0.105   4.200  1.00  0.00           O  
HETATM   11  C8  UNL     1       1.176  -0.879   1.980  1.00  0.00           C  
HETATM   12  C9  UNL     1       2.548  -1.077   1.499  1.00  0.00           C  
HETATM   13  C10 UNL     1       3.191  -2.364   1.653  1.00  0.00           C  
HETATM   14  C11 UNL     1       2.916  -3.234   2.686  1.00  0.00           C  
HETATM   15  O4  UNL     1       1.916  -2.942   3.578  1.00  0.00           O  
HETATM   16  C12 UNL     1       3.641  -4.446   2.861  1.00  0.00           C  
HETATM   17  C13 UNL     1       4.625  -4.767   2.003  1.00  0.00           C  
HETATM   18  O5  UNL     1       5.358  -5.973   2.176  1.00  0.00           O  
HETATM   19  C14 UNL     1       4.943  -3.953   0.957  1.00  0.00           C  
HETATM   20  C15 UNL     1       4.219  -2.758   0.788  1.00  0.00           C  
HETATM   21  O6  UNL     1       4.497  -1.911  -0.272  1.00  0.00           O  
HETATM   22  C16 UNL     1       3.272  -1.387  -0.893  1.00  0.00           C  
HETATM   23  C17 UNL     1       3.601  -0.752  -2.190  1.00  0.00           C  
HETATM   24  C18 UNL     1       2.903   0.399  -2.615  1.00  0.00           C  
HETATM   25  C19 UNL     1       3.219   1.098  -3.782  1.00  0.00           C  
HETATM   26  O7  UNL     1       2.537   2.213  -4.174  1.00  0.00           O  
HETATM   27  C20 UNL     1       4.305   0.599  -4.558  1.00  0.00           C  
HETATM   28  O8  UNL     1       4.646   1.294  -5.698  1.00  0.00           O  
HETATM   29  C21 UNL     1       4.925  -0.483  -4.138  1.00  0.00           C  
HETATM   30  O9  UNL     1       6.007  -1.053  -4.847  1.00  0.00           O  
HETATM   31  C22 UNL     1       4.622  -1.192  -2.974  1.00  0.00           C  
HETATM   32  C23 UNL     1       2.769  -0.447   0.137  1.00  0.00           C  
HETATM   33  O10 UNL     1       3.830   0.527   0.258  1.00  0.00           O  
HETATM   34  C24 UNL     1       3.614   1.895   0.235  1.00  0.00           C  
HETATM   35  O11 UNL     1       2.428   2.285   0.111  1.00  0.00           O  
HETATM   36  C25 UNL     1       4.724   2.843   0.355  1.00  0.00           C  
HETATM   37  C26 UNL     1       6.025   2.344   0.511  1.00  0.00           C  
HETATM   38  C27 UNL     1       7.065   3.236   0.591  1.00  0.00           C  
HETATM   39  O12 UNL     1       8.402   2.824   0.750  1.00  0.00           O  
HETATM   40  C28 UNL     1       6.862   4.625   0.519  1.00  0.00           C  
HETATM   41  O13 UNL     1       7.960   5.475   0.608  1.00  0.00           O  
HETATM   42  C29 UNL     1       5.613   5.079   0.366  1.00  0.00           C  
HETATM   43  O14 UNL     1       5.321   6.452   0.260  1.00  0.00           O  
HETATM   44  C30 UNL     1       4.516   4.202   0.285  1.00  0.00           C  
HETATM   45  C31 UNL     1       0.102  -1.108   1.140  1.00  0.00           C  
HETATM   46  O15 UNL     1       0.347  -1.590  -0.094  1.00  0.00           O  
HETATM   47  O16 UNL     1      -2.828  -0.169   3.133  1.00  0.00           O  
HETATM   48  C32 UNL     1      -3.816   0.152   2.161  1.00  0.00           C  
HETATM   49  C33 UNL     1      -5.136  -0.426   2.433  1.00  0.00           C  
HETATM   50  C34 UNL     1      -5.883  -0.015   3.461  1.00  0.00           C  
HETATM   51  C35 UNL     1      -7.141  -0.452   3.841  1.00  0.00           C  
HETATM   52  C36 UNL     1      -7.680  -1.474   3.008  1.00  0.00           C  
HETATM   53  O17 UNL     1      -8.957  -1.953   3.347  1.00  0.00           O  
HETATM   54  C37 UNL     1      -6.961  -1.915   1.970  1.00  0.00           C  
HETATM   55  O18 UNL     1      -7.450  -2.950   1.108  1.00  0.00           O  
HETATM   56  C38 UNL     1      -5.676  -1.437   1.616  1.00  0.00           C  
HETATM   57  C39 UNL     1      -5.690   0.904  -2.096  1.00  0.00           C  
HETATM   58  C40 UNL     1      -5.836   1.947  -2.972  1.00  0.00           C  
HETATM   59  C41 UNL     1      -6.879   1.910  -3.944  1.00  0.00           C  
HETATM   60  O19 UNL     1      -6.946   3.023  -4.792  1.00  0.00           O  
HETATM   61  C42 UNL     1      -7.738   0.890  -4.046  1.00  0.00           C  
HETATM   62  O20 UNL     1      -8.733   0.864  -4.982  1.00  0.00           O  
HETATM   63  C43 UNL     1      -7.615  -0.192  -3.165  1.00  0.00           C  
HETATM   64  O21 UNL     1      -8.488  -1.247  -3.256  1.00  0.00           O  
HETATM   65  C44 UNL     1      -6.603  -0.151  -2.226  1.00  0.00           C  
HETATM   66  H1  UNL     1      -2.706   0.996   0.589  1.00  0.00           H  
HETATM   67  H2  UNL     1      -2.036  -1.025  -0.515  1.00  0.00           H  
HETATM   68  H3  UNL     1      -2.884  -2.035   0.735  1.00  0.00           H  
HETATM   69  H4  UNL     1      -0.631   0.183   4.659  1.00  0.00           H  
HETATM   70  H5  UNL     1       2.805  -0.260   4.042  1.00  0.00           H  
HETATM   71  H6  UNL     1       3.160  -0.376   2.192  1.00  0.00           H  
HETATM   72  H7  UNL     1       1.752  -3.629   4.337  1.00  0.00           H  
HETATM   73  H8  UNL     1       3.385  -5.115   3.680  1.00  0.00           H  
HETATM   74  H9  UNL     1       6.191  -5.919   2.739  1.00  0.00           H  
HETATM   75  H10 UNL     1       5.730  -4.203   0.264  1.00  0.00           H  
HETATM   76  H11 UNL     1       2.672  -2.271  -1.125  1.00  0.00           H  
HETATM   77  H12 UNL     1       2.069   0.790  -2.062  1.00  0.00           H  
HETATM   78  H13 UNL     1       2.755   2.770  -4.995  1.00  0.00           H  
HETATM   79  H14 UNL     1       5.416   1.036  -6.290  1.00  0.00           H  
HETATM   80  H15 UNL     1       6.331  -0.650  -5.696  1.00  0.00           H  
HETATM   81  H16 UNL     1       5.170  -2.061  -2.701  1.00  0.00           H  
HETATM   82  H17 UNL     1       1.882   0.168  -0.136  1.00  0.00           H  
HETATM   83  H18 UNL     1       6.207   1.282   0.570  1.00  0.00           H  
HETATM   84  H19 UNL     1       9.135   3.502   0.812  1.00  0.00           H  
HETATM   85  H20 UNL     1       7.804   6.469   0.571  1.00  0.00           H  
HETATM   86  H21 UNL     1       6.024   7.164   0.264  1.00  0.00           H  
HETATM   87  H22 UNL     1       3.549   4.653   0.179  1.00  0.00           H  
HETATM   88  H23 UNL     1      -0.246  -1.818  -0.840  1.00  0.00           H  
HETATM   89  H24 UNL     1      -3.956   1.299   2.344  1.00  0.00           H  
HETATM   90  H25 UNL     1      -5.493   0.790   4.137  1.00  0.00           H  
HETATM   91  H26 UNL     1      -7.698  -0.089   4.673  1.00  0.00           H  
HETATM   92  H27 UNL     1      -9.434  -1.556   4.144  1.00  0.00           H  
HETATM   93  H28 UNL     1      -8.345  -3.315   1.321  1.00  0.00           H  
HETATM   94  H29 UNL     1      -5.209  -1.858   0.777  1.00  0.00           H  
HETATM   95  H30 UNL     1      -5.178   2.784  -2.929  1.00  0.00           H  
HETATM   96  H31 UNL     1      -7.691   3.013  -5.509  1.00  0.00           H  
HETATM   97  H32 UNL     1      -9.380   0.043  -5.002  1.00  0.00           H  
HETATM   98  H33 UNL     1      -8.369  -2.019  -2.624  1.00  0.00           H  
HETATM   99  H34 UNL     1      -6.479  -0.972  -1.535  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   57
CONECT    3    4
CONECT    4    5   48   66
CONECT    5    6   67   68
CONECT    6    7    7   45
CONECT    7    8   47
CONECT    8    9    9   69
CONECT    9   10   11
CONECT   10   70
CONECT   11   12   45   45
CONECT   12   13   32   71
CONECT   13   14   14   20
CONECT   14   15   16
CONECT   15   72
CONECT   16   17   17   73
CONECT   17   18   19
CONECT   18   74
CONECT   19   20   20   75
CONECT   20   21
CONECT   21   22
CONECT   22   23   32   76
CONECT   23   24   24   31
CONECT   24   25   77
CONECT   25   26   27   27
CONECT   26   78
CONECT   27   28   29
CONECT   28   79
CONECT   29   30   31   31
CONECT   30   80
CONECT   31   81
CONECT   32   33   82
CONECT   33   34
CONECT   34   35   35   36
CONECT   36   37   37   44
CONECT   37   38   83
CONECT   38   39   40   40
CONECT   39   84
CONECT   40   41   42
CONECT   41   85
CONECT   42   43   44   44
CONECT   43   86
CONECT   44   87
CONECT   45   46
CONECT   46   88
CONECT   47   48
CONECT   48   49   89
CONECT   49   50   50   56
CONECT   50   51   90
CONECT   51   52   52   91
CONECT   52   53   54
CONECT   53   92
CONECT   54   55   56   56
CONECT   55   93
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

HMDB0039772
     RDKit          3D
Epigallocatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate
 99106  0  0  0  0  0  0  0  0999 V2000
   -3.7857    1.9117   -1.1180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6222    0.9366   -1.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3748   -0.0179   -0.1646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3231    0.0564    0.7588 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3391   -1.1001    0.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2241   -0.8726    1.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4695   -0.4014    2.7757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4594   -0.1620    3.6454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8818   -0.4031    3.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8268   -0.1053    4.1998 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1758   -0.8788    1.9802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5481   -1.0773    1.4991 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1913   -2.3636    1.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9159   -3.2335    2.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9161   -2.9423    3.5777 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6406   -4.4463    2.8605 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6252   -4.7672    2.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3579   -5.9728    2.1764 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9426   -3.9526    0.9566 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2192   -2.7575    0.7884 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4969   -1.9106   -0.2719 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2716   -1.3874   -0.8926 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6011   -0.7518   -2.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9025    0.3989   -2.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2190    1.0983   -3.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5368    2.2132   -4.1738 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3046    0.5991   -4.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6456    1.2942   -5.6978 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9252   -0.4827   -4.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0065   -1.0525   -4.8474 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6220   -1.1922   -2.9744 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7691   -0.4469    0.1371 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8300    0.5271    0.2576 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6135    1.8953    0.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278    2.2855    0.1110 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7237    2.8434    0.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0246    2.3439    0.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0648    3.2362    0.5912 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4017    2.8241    0.7500 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8615    4.6249    0.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9603    5.4748    0.6079 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6127    5.0787    0.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3213    6.4520    0.2595 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5159    4.2023    0.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1021   -1.1077    1.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3471   -1.5895   -0.0941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8280   -0.1692    3.1329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8162    0.1522    2.1608 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1365   -0.4257    2.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8833   -0.0155    3.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1409   -0.4521    3.8406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6796   -1.4736    3.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9571   -1.9530    3.3468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9614   -1.9149    1.9703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4505   -2.9503    1.1075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6757   -1.4367    1.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6904    0.9039   -2.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8363    1.9471   -2.9717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8788    1.9105   -3.9442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9461    3.0233   -4.7921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7381    0.8899   -4.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7330    0.8640   -4.9820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6146   -0.1917   -3.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4884   -1.2472   -3.2557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6027   -0.1508   -2.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7058    0.9958    0.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0361   -1.0247   -0.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8835   -2.0355    0.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6306    0.1834    4.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8052   -0.2603    4.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1601   -0.3757    2.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7523   -3.6295    4.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3852   -5.1154    3.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1915   -5.9186    2.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7301   -4.2034    0.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6724   -2.2708   -1.1253 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0693    0.7903   -2.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7546    2.7697   -4.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4155    1.0361   -6.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3312   -0.6501   -5.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1702   -2.0612   -2.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8821    0.1677   -0.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2069    1.2819    0.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1352    3.5023    0.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8041    6.4691    0.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0242    7.1643    0.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5495    4.6531    0.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2459   -1.8184   -0.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9557    1.2995    2.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4928    0.7902    4.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6975   -0.0891    4.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4344   -1.5564    4.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3447   -3.3152    1.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2089   -1.8584    0.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1776    2.7837   -2.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6912    3.0128   -5.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3804    0.0433   -5.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3693   -2.0192   -2.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4788   -0.9721   -1.5346 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
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Epigallocatechin 3-O-gallate-(4b->6)-epicatechin 3-O-gallate	Generator
Epigallocatechin 3-O-gallate-(4β->6)-epicatechin 3-O-gallate	Generator
Epigallocatechin 3-O-gallic acid-(4b->6)-epicatechin 3-O-gallic acid	Generator
Epigallocatechin 3-O-gallic acid-(4beta->6)-epicatechin 3-O-gallic acid	Generator
Epigallocatechin 3-O-gallic acid-(4β->6)-epicatechin 3-O-gallic acid	Generator
3-O-Galloylepigallocatechin-(4beta->6)-epicatechin-3-O-gallate	HMDB
Epigallocatechin 3-O-gallate(4b->6)-epicatechin 3-O-gallate	HMDB
(2R,3R)-6-[(2R,3R,4S)-5,7-Dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoic acid	Generator
Epigallocatechin-(4b->6)-epicatechin 3,3'-digallate	Generator
Epigallocatechin-(4b->6)-epicatechin 3,3'-digallic acid	Generator
Epigallocatechin-(4beta->6)-epicatechin 3,3'-digallic acid	Generator
Epigallocatechin-(4β->6)-epicatechin 3,3'-digallate	Generator
Epigallocatechin-(4β->6)-epicatechin 3,3'-digallic acid	Generator

Chemical Formula

C₄₄H₃₄O₂₁

Average Molecular Weight

898.7282

Monoisotopic Molecular Weight

898.15925815

IUPAC Name

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

Traditional Name

CAS Registry Number

126715-92-2

SMILES

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

InChI Identifier

InChI=1S/C44H34O21/c45-18-10-22(48)33-31(11-18)63-41(15-4-24(50)37(57)25(51)5-15)42(65-44(61)17-8-28(54)39(59)29(55)9-17)35(33)34-23(49)13-30-19(36(34)56)12-32(40(62-30)14-1-2-20(46)21(47)3-14)64-43(60)16-6-26(52)38(58)27(53)7-16/h1-11,13,32,35,40-42,45-59H,12H2/t32-,35-,40-,41-,42-/m1/s1

InChI Key

KRHJUZZZEMFSIW-XREIVNNOSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Biflavonoids and polyflavonoids

Direct Parent

Biflavonoids and polyflavonoids

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0039772)

Cellular substructure

Membrane (HMDB: HMDB0039772)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039772)

Source

Exogenous

Food

Food (HMDB: HMDB0039772)

Tea

Endogenous

Plant

Plant (HMDB: HMDB0039772)

Not Available

Nutrient (HMDB: HMDB0039772)

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	0.17 g/L	ALOGPS
logP	3.76	ALOGPS
logP	5.98	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	7.77	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	9	ChemAxon
Refractivity	220.02 m³·mol⁻¹	ChemAxon
Polarizability	85.95 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]+	279.618	30932474
DeepCCS	[M-H]-	277.895	30932474
DeepCCS	[M-2H]-	311.927	30932474
DeepCCS	[M+Na]+	285.88	30932474
AllCCS	[M+H]+	282.4	32859911
AllCCS	[M+H-H2O]+	282.4	32859911
AllCCS	[M+NH4]+	282.3	32859911
AllCCS	[M+Na]+	282.3	32859911
AllCCS	[M-H]-	275.8	32859911
AllCCS	[M+Na-2H]-	280.0	32859911
AllCCS	[M+HCOO]-	284.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Epigallocatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate	OC1=CC2=C([C@@H]([C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](O2)C2=CC(O)=C(O)C(O)=C2)C2=C(O)C3=C(O[C@@H]([C@@H](C3)OC(=O)C3=CC(O)=C(O)C(O)=C3)C3=CC=C(O)C(O)=C3)C=C2O)C(O)=C1	11741.3	Standard polar	33892256
Epigallocatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate	OC1=CC2=C([C@@H]([C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](O2)C2=CC(O)=C(O)C(O)=C2)C2=C(O)C3=C(O[C@@H]([C@@H](C3)OC(=O)C3=CC(O)=C(O)C(O)=C3)C3=CC=C(O)C(O)=C3)C=C2O)C(O)=C1	6921.8	Standard non polar	33892256
Epigallocatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate	OC1=CC2=C([C@@H]([C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](O2)C2=CC(O)=C(O)C(O)=C2)C2=C(O)C3=C(O[C@@H]([C@@H](C3)OC(=O)C3=CC(O)=C(O)C(O)=C3)C3=CC=C(O)C(O)=C3)C=C2O)C(O)=C1	8798.7	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epigallocatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate 10V, Positive-QTOF	splash10-002b-0510190550-e441f0565a2bdd01470b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epigallocatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate 20V, Positive-QTOF	splash10-0k96-0961450210-af17d13114afde04df82	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epigallocatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate 40V, Positive-QTOF	splash10-0zfr-0980100000-72b028d2cdad23c19828	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epigallocatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate 10V, Negative-QTOF	splash10-0002-0300100390-756d61e8616c22c52d83	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epigallocatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate 20V, Negative-QTOF	splash10-0gdi-0914300440-0e2b9ef4e352dd0d548a	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epigallocatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate 40V, Negative-QTOF	splash10-016r-0901000100-31008d3364cef8d68f0d	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epigallocatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate 10V, Positive-QTOF	splash10-0fmj-0100004930-efbcb5c7ca6701932b72	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epigallocatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate 20V, Positive-QTOF	splash10-002e-0200220890-d48573c4cb345705486a	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epigallocatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate 40V, Positive-QTOF	splash10-0096-0400030590-9f8f30d161ef6da87295	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epigallocatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate 10V, Negative-QTOF	splash10-0002-0010000790-7f95aac19777900f86af	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epigallocatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate 20V, Negative-QTOF	splash10-004j-0700010980-6569ed302a8ea72bc972	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epigallocatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate 40V, Negative-QTOF	splash10-00ou-0400010390-7fc91c8eb95ebb5203ae	2021-09-25	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

FDB019420

KNApSAcK ID

C00009230

Chemspider ID

9832739

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11658004

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 Epigallocatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate (HMDB0039772)

MOL for HMDB0039772 (Epigallocatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate)

3D MOL for HMDB0039772 (Epigallocatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate)

3D SDF for HMDB0039772 (Epigallocatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate)

3D-SDF for HMDB0039772 (Epigallocatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate)

PDB for HMDB0039772 (Epigallocatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate)

3D PDB for HMDB0039772 (Epigallocatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate)

SMILES for HMDB0039772 (Epigallocatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate)

INCHI for HMDB0039772 (Epigallocatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate)

Structure for HMDB0039772 (Epigallocatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate)

3D Structure for HMDB0039772 (Epigallocatechin 3-O-gallate-(4beta->6)-epicatechin 3-O-gallate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra