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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:25:51 UTC

Update Date

2022-03-07 02:56:23 UTC

HMDB ID

HMDB0039890

Secondary Accession Numbers

HMDB39890

Metabolite Identification

Common Name

Epiafzelechin-(4b->8)-epicatechin 3,3'-digallate

Description

Epiafzelechin-(4b->8)-epicatechin 3,3'-digallate 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''. Epiafzelechin-(4b->8)-epicatechin 3,3'-digallate 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 epiafzelechin-(4b->8)-epicatechin 3,3'-digallate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Epiafzelechin-(4b->8)-epicatechin 3,3'-digallate.

Structure

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


  Mrv0541 05061311282D          

 63 70  0  0  0  0            999 V2000
    0.2363   -1.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2781   -2.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4134   -2.5576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1495   -2.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1913   -1.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4999   -0.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0509   -0.2181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5786    0.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3132    0.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0057    0.5067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2274   -3.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9201   -3.9751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6545   -3.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3472   -4.0475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3553   -0.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0899   -1.1411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6963   -2.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0037   -2.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2692   -2.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5766   -2.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8421   -2.6305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0944    2.3112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0522    1.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7447    1.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7026    0.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3951   -0.2335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8019    1.6332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1094    1.1847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6252    1.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3177    1.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2755    0.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9680   -0.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9257   -0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6184   -1.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2312   -0.8803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6629   -1.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9283   -0.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8861   -0.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1515    0.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5409   -0.0876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0128   -2.4846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7598    2.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0161   -1.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1885   -1.9412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6286   -0.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4523    2.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0252    2.8326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4562    0.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0687    0.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8536    0.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0260   -0.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4135   -0.8358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4102    3.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1026    4.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8372    3.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8794    2.9785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1869    2.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6140    2.6030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5297    4.2508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0605    5.0018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8109   -0.5372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4661    1.0764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8963    1.5845    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
  2 41  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  2  0  0  0  0
  5 33  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 38  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 11 12  2  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  2  0  0  0  0
 15 16  1  0  0  0  0
 15 36  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 34  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 30  2  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 32  1  0  0  0  0
 27 28  1  0  0  0  0
 27 42  1  0  0  0  0
 28 29  1  0  0  0  0
 28 39  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 40  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 43  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 42 46  1  0  0  0  0
 42 47  2  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 48  2  0  0  0  0
 45 52  1  0  0  0  0
 46 53  2  0  0  0  0
 46 57  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 63  1  0  0  0  0
 50 51  1  0  0  0  0
 50 62  1  0  0  0  0
 51 52  2  0  0  0  0
 51 61  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 54 60  1  0  0  0  0
 55 56  1  0  0  0  0
 55 59  1  0  0  0  0
 56 57  2  0  0  0  0
 56 58  1  0  0  0  0
M  END

HMDB0039890
     RDKit          3D
Epiafzelechin-(4b->8)-epicatechin 3,3'-digallate
 97104  0  0  0  0  0  0  0  0999 V2000
    4.7969    3.0606    1.5632 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8286    1.8795    1.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6891    1.2796    0.7012 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4038    1.9233    0.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1423    2.0375   -0.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5837    0.7891   -1.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.3358   -2.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8614    0.9872   -3.4642 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3892   -0.8578   -3.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4757   -1.6051   -2.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0227   -2.7700   -2.9747 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1190   -1.1195   -1.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9119   -1.8513   -0.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6661   -3.2732   -0.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3518   -3.7676    0.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2408   -2.9080    1.2628 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5782   -5.1136    0.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2528   -6.0078    0.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0008   -7.3693    0.3300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2852   -5.5477   -0.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5004   -4.2004   -0.8231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5465   -3.7766   -1.6190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9180   -2.4467   -1.8312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4041   -2.3536   -1.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1333   -1.5609   -2.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5264   -1.4806   -2.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2024   -2.1799   -1.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5961   -2.0748   -1.4057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4686   -2.9665   -0.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0786   -3.0540   -0.7381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3068   -1.5402   -0.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4252   -0.1688   -1.2144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1945    0.7656   -0.5623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8414    0.3616    0.4428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2754    2.1572   -0.9903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0470    3.0942   -0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1183    4.4095   -0.7620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9129    5.3266   -0.0941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3914    4.8568   -1.8540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4259    6.1587   -2.2981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6040    3.9316   -2.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8425    4.2960   -3.6159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5410    2.6044   -2.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6599    0.0514   -0.6802 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3546    0.6040    0.5559 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4250    1.1183    1.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7856    1.7476    2.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2207    2.8857    3.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4994    3.3808    4.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6247    2.7433    4.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3322    3.2457    5.7862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0733    1.5819    4.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1996    0.9211    4.5688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3618    1.1110    3.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1105    1.1609    1.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1330   -0.1662    0.7971 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3226   -0.8934    0.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3517   -2.2198    0.4032 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4934   -0.3111    1.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7007   -1.0045    1.2650 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4724    1.0051    1.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6566    1.6279    2.0825 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2888    1.7176    1.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4921    2.9420    1.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0678    2.2850   -1.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4085    2.8501   -1.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3450    1.8230   -3.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6897   -1.2097   -4.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2793   -3.0590   -3.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8638   -1.4055    0.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2182   -1.9281    1.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4063   -5.4719    1.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6441   -7.7999   -0.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9127   -6.3059   -1.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6828   -2.2037   -2.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6053   -1.0142   -3.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1083   -0.8619   -3.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2318   -2.6846   -1.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0108   -3.5183    0.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5349   -3.6851   -0.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9634   -1.6182    0.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6415    2.7810    0.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4469    5.0225    0.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9837    6.8528   -1.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2618    3.6386   -4.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9218    1.8893   -2.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9839    0.2213    1.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0854    3.4602    2.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8339    4.3016    4.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0031    4.1080    6.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7389    1.2417    5.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7037    0.2001    2.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061311282D          

 63 70  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0039890

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC=C(C=C1)C1OC2=CC(O)=CC(O)=C2C(C1OC(=O)C1=CC(O)=C(O)C(O)=C1)C1=C2OC(C(CC2=C(O)C=C1O)OC(=O)C1=CC(O)=C(O)C(O)=C1)C1=CC=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C44H34O19/c45-20-4-1-16(2-5-20)40-42(63-44(59)19-10-30(54)38(57)31(55)11-19)36(34-26(50)12-21(46)13-32(34)60-40)35-27(51)15-24(48)22-14-33(61-43(58)18-8-28(52)37(56)29(53)9-18)39(62-41(22)35)17-3-6-23(47)25(49)7-17/h1-13,15,33,36,39-40,42,45-57H,14H2

> <INCHI_KEY>
OLRSODFNPBNPAH-UHFFFAOYSA-N

> <FORMULA>
C44H34O19

> <MOLECULAR_WEIGHT>
866.7294

> <EXACT_MASS>
866.169428906

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
81.51192342474542

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-8-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
4.09

> <JCHEM_LOGP>
6.588518102666665

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.32195598008095

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.772582064184088

> <JCHEM_PKA_STRONGEST_BASIC>
-5.4856878539228555

> <JCHEM_POLAR_SURFACE_AREA>
334.05

> <JCHEM_REFRACTIVITY>
216.05650000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.30e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-8-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039890
     RDKit          3D
Epiafzelechin-(4b->8)-epicatechin 3,3'-digallate
 97104  0  0  0  0  0  0  0  0999 V2000
    4.7969    3.0606    1.5632 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8286    1.8795    1.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6891    1.2796    0.7012 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4038    1.9233    0.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1423    2.0375   -0.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5837    0.7891   -1.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.3358   -2.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8614    0.9872   -3.4642 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3892   -0.8578   -3.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4757   -1.6051   -2.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0227   -2.7700   -2.9747 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1190   -1.1195   -1.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9119   -1.8513   -0.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6661   -3.2732   -0.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2528   -6.0078    0.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0008   -7.3693    0.3300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2852   -5.5477   -0.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5004   -4.2004   -0.8231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5465   -3.7766   -1.6190 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1333   -1.5609   -2.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2024   -2.1799   -1.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5961   -2.0748   -1.4057 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0786   -3.0540   -0.7381 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4252   -0.1688   -1.2144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1945    0.7656   -0.5623 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0470    3.0942   -0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3914    4.8568   -1.8540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4259    6.1587   -2.2981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6040    3.9316   -2.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8425    4.2960   -3.6159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5410    2.6044   -2.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6599    0.0514   -0.6802 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3546    0.6040    0.5559 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4250    1.1183    1.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7856    1.7476    2.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2207    2.8857    3.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4994    3.3808    4.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6247    2.7433    4.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3322    3.2457    5.7862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0733    1.5819    4.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1996    0.9211    4.5688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3618    1.1110    3.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1105    1.1609    1.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1330   -0.1662    0.7971 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3226   -0.8934    0.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3517   -2.2198    0.4032 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4934   -0.3111    1.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7007   -1.0045    1.2650 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4724    1.0051    1.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6566    1.6279    2.0825 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2888    1.7176    1.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4921    2.9420    1.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0678    2.2850   -1.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4085    2.8501   -1.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3450    1.8230   -3.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2793   -3.0590   -3.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8638   -1.4055    0.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2182   -1.9281    1.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4063   -5.4719    1.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6441   -7.7999   -0.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9127   -6.3059   -1.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6828   -2.2037   -2.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1083   -0.8619   -3.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2318   -2.6846   -1.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0108   -3.5183    0.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5349   -3.6851   -0.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9634   -1.6182    0.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6415    2.7810    0.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4469    5.0225    0.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9837    6.8528   -1.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2618    3.6386   -4.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9218    1.8893   -2.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9839    0.2213    1.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0854    3.4602    2.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8339    4.3016    4.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0031    4.1080    6.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7389    1.2417    5.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7037    0.2001    2.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2252   -0.6334    0.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4907   -2.6767    0.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7893   -1.9650    0.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5110    1.0895    2.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2882    2.7666    1.9543 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
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M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       0.441  -2.399   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.519  -3.937   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.772  -4.774   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.146  -4.074   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.224  -2.536   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.933  -1.699   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.095  -0.407   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.947   0.810   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.318   0.109   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.611   0.946   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -6.024  -6.584   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.318  -7.420   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.688  -6.719   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -9.981  -7.555   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.397  -1.429   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.768  -2.130   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -8.766  -5.181   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -7.474  -4.344   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.103  -5.045   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.810  -4.209   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.439  -4.910   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -3.910   4.314   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -3.831   2.776   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.123   1.939   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.045   0.401   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -6.338  -0.436   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       1.497   3.049   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.204   2.211   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.167   2.912   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.460   2.075   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.381   0.537   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.674  -0.300   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.595  -1.834   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.888  -2.671   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -6.032  -1.643   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       3.104  -2.266   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.733  -1.565   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.654  -0.027   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.283   0.673   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -1.010  -0.164   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       1.891  -4.638   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       1.418   4.587   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -7.497  -2.118   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -7.819  -3.624   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -8.640  -1.086   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.711   5.424   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       0.047   5.288   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -8.318   0.420   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -9.462   1.452   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -10.927   0.978   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -11.249  -0.528   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -10.105  -1.560   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       2.632   6.962   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       3.925   7.799   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       5.296   7.098   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       5.375   5.560   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       4.082   4.723   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       6.746   4.859   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       6.589   7.935   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       3.846   9.337   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0     -12.714  -1.003   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0     -12.070   2.009   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      -9.140   2.958   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   41                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   21                                                  
CONECT    5    4    6   33                                                  
CONECT    6    1    5    7                                                  
CONECT    7    6                                                            
CONECT    8    9   38                                                       
CONECT    9    8   10   15                                                  
CONECT   10    9                                                            
CONECT   11   12   19                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   17                                                  
CONECT   14   13                                                            
CONECT   15    9   16   36                                                  
CONECT   16   15                                                            
CONECT   17   13   18                                                       
CONECT   18   17   19                                                       
CONECT   19   11   18   20                                                  
CONECT   20   19   21   34                                                  
CONECT   21    4   20                                                       
CONECT   22   23                                                            
CONECT   23   22   24   30                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   32                                                  
CONECT   26   25                                                            
CONECT   27   28   42                                                       
CONECT   28   27   29   39                                                  
CONECT   29   28   30                                                       
CONECT   30   23   29   31                                                  
CONECT   31   30   32   40                                                  
CONECT   32   25   31   33                                                  
CONECT   33    5   32   34                                                  
CONECT   34   20   33   35                                                  
CONECT   35   34   43                                                       
CONECT   36   15   37                                                       
CONECT   37   36   38                                                       
CONECT   38    8   37   39                                                  
CONECT   39   28   38   40                                                  
CONECT   40   31   39                                                       
CONECT   41    2                                                            
CONECT   42   27   46   47                                                  
CONECT   43   35   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   48   52                                                  
CONECT   46   42   53   57                                                  
CONECT   47   42                                                            
CONECT   48   45   49                                                       
CONECT   49   48   50   63                                                  
CONECT   50   49   51   62                                                  
CONECT   51   50   52   61                                                  
CONECT   52   45   51                                                       
CONECT   53   46   54                                                       
CONECT   54   53   55   60                                                  
CONECT   55   54   56   59                                                  
CONECT   56   55   57   58                                                  
CONECT   57   46   56                                                       
CONECT   58   56                                                            
CONECT   59   55                                                            
CONECT   60   54                                                            
CONECT   61   51                                                            
CONECT   62   50                                                            
CONECT   63   49                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  140    0
END

COMPND    HMDB0039890
HETATM    1  O1  UNL     1       4.797   3.061   1.563  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.829   1.880   1.165  1.00  0.00           C  
HETATM    3  O2  UNL     1       3.689   1.280   0.701  1.00  0.00           O  
HETATM    4  C2  UNL     1       2.404   1.923   0.635  1.00  0.00           C  
HETATM    5  C3  UNL     1       2.142   2.037  -0.865  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.584   0.789  -1.415  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.952   0.336  -2.643  1.00  0.00           C  
HETATM    8  O3  UNL     1       2.861   0.987  -3.464  1.00  0.00           O  
HETATM    9  C6  UNL     1       1.389  -0.858  -3.124  1.00  0.00           C  
HETATM   10  C7  UNL     1       0.476  -1.605  -2.418  1.00  0.00           C  
HETATM   11  O4  UNL     1      -0.023  -2.770  -2.975  1.00  0.00           O  
HETATM   12  C8  UNL     1       0.119  -1.120  -1.174  1.00  0.00           C  
HETATM   13  C9  UNL     1      -0.912  -1.851  -0.398  1.00  0.00           C  
HETATM   14  C10 UNL     1      -0.666  -3.273  -0.192  1.00  0.00           C  
HETATM   15  C11 UNL     1       0.352  -3.768   0.585  1.00  0.00           C  
HETATM   16  O5  UNL     1       1.241  -2.908   1.263  1.00  0.00           O  
HETATM   17  C12 UNL     1       0.578  -5.114   0.762  1.00  0.00           C  
HETATM   18  C13 UNL     1      -0.253  -6.008   0.133  1.00  0.00           C  
HETATM   19  O6  UNL     1       0.001  -7.369   0.330  1.00  0.00           O  
HETATM   20  C14 UNL     1      -1.285  -5.548  -0.654  1.00  0.00           C  
HETATM   21  C15 UNL     1      -1.500  -4.200  -0.823  1.00  0.00           C  
HETATM   22  O7  UNL     1      -2.547  -3.777  -1.619  1.00  0.00           O  
HETATM   23  C16 UNL     1      -2.918  -2.447  -1.831  1.00  0.00           C  
HETATM   24  C17 UNL     1      -4.404  -2.354  -1.704  1.00  0.00           C  
HETATM   25  C18 UNL     1      -5.133  -1.561  -2.569  1.00  0.00           C  
HETATM   26  C19 UNL     1      -6.526  -1.481  -2.455  1.00  0.00           C  
HETATM   27  C20 UNL     1      -7.202  -2.180  -1.490  1.00  0.00           C  
HETATM   28  O8  UNL     1      -8.596  -2.075  -1.406  1.00  0.00           O  
HETATM   29  C21 UNL     1      -6.469  -2.966  -0.633  1.00  0.00           C  
HETATM   30  C22 UNL     1      -5.079  -3.054  -0.738  1.00  0.00           C  
HETATM   31  C23 UNL     1      -2.307  -1.540  -0.838  1.00  0.00           C  
HETATM   32  O9  UNL     1      -2.425  -0.169  -1.214  1.00  0.00           O  
HETATM   33  C24 UNL     1      -3.195   0.766  -0.562  1.00  0.00           C  
HETATM   34  O10 UNL     1      -3.841   0.362   0.443  1.00  0.00           O  
HETATM   35  C25 UNL     1      -3.275   2.157  -0.990  1.00  0.00           C  
HETATM   36  C26 UNL     1      -4.047   3.094  -0.359  1.00  0.00           C  
HETATM   37  C27 UNL     1      -4.118   4.409  -0.762  1.00  0.00           C  
HETATM   38  O11 UNL     1      -4.913   5.327  -0.094  1.00  0.00           O  
HETATM   39  C28 UNL     1      -3.391   4.857  -1.854  1.00  0.00           C  
HETATM   40  O12 UNL     1      -3.426   6.159  -2.298  1.00  0.00           O  
HETATM   41  C29 UNL     1      -2.604   3.932  -2.510  1.00  0.00           C  
HETATM   42  O13 UNL     1      -1.842   4.296  -3.616  1.00  0.00           O  
HETATM   43  C30 UNL     1      -2.541   2.604  -2.093  1.00  0.00           C  
HETATM   44  C31 UNL     1       0.660   0.051  -0.680  1.00  0.00           C  
HETATM   45  O14 UNL     1       0.355   0.604   0.556  1.00  0.00           O  
HETATM   46  C32 UNL     1       1.425   1.118   1.384  1.00  0.00           C  
HETATM   47  C33 UNL     1       0.786   1.748   2.531  1.00  0.00           C  
HETATM   48  C34 UNL     1       1.221   2.886   3.118  1.00  0.00           C  
HETATM   49  C35 UNL     1       0.499   3.381   4.213  1.00  0.00           C  
HETATM   50  C36 UNL     1      -0.625   2.743   4.697  1.00  0.00           C  
HETATM   51  O15 UNL     1      -1.332   3.246   5.786  1.00  0.00           O  
HETATM   52  C37 UNL     1      -1.073   1.582   4.102  1.00  0.00           C  
HETATM   53  O16 UNL     1      -2.200   0.921   4.569  1.00  0.00           O  
HETATM   54  C38 UNL     1      -0.362   1.111   3.037  1.00  0.00           C  
HETATM   55  C39 UNL     1       6.110   1.161   1.210  1.00  0.00           C  
HETATM   56  C40 UNL     1       6.133  -0.166   0.797  1.00  0.00           C  
HETATM   57  C41 UNL     1       7.323  -0.893   0.813  1.00  0.00           C  
HETATM   58  O17 UNL     1       7.352  -2.220   0.403  1.00  0.00           O  
HETATM   59  C42 UNL     1       8.493  -0.311   1.235  1.00  0.00           C  
HETATM   60  O18 UNL     1       9.701  -1.004   1.265  1.00  0.00           O  
HETATM   61  C43 UNL     1       8.472   1.005   1.645  1.00  0.00           C  
HETATM   62  O19 UNL     1       9.657   1.628   2.083  1.00  0.00           O  
HETATM   63  C44 UNL     1       7.289   1.718   1.626  1.00  0.00           C  
HETATM   64  H1  UNL     1       2.492   2.942   1.040  1.00  0.00           H  
HETATM   65  H2  UNL     1       3.068   2.285  -1.410  1.00  0.00           H  
HETATM   66  H3  UNL     1       1.408   2.850  -1.029  1.00  0.00           H  
HETATM   67  H4  UNL     1       3.345   1.823  -3.299  1.00  0.00           H  
HETATM   68  H5  UNL     1       1.690  -1.210  -4.101  1.00  0.00           H  
HETATM   69  H6  UNL     1       0.279  -3.059  -3.874  1.00  0.00           H  
HETATM   70  H7  UNL     1      -0.864  -1.406   0.669  1.00  0.00           H  
HETATM   71  H8  UNL     1       1.218  -1.928   1.256  1.00  0.00           H  
HETATM   72  H9  UNL     1       1.406  -5.472   1.392  1.00  0.00           H  
HETATM   73  H10 UNL     1       0.644  -7.800  -0.347  1.00  0.00           H  
HETATM   74  H11 UNL     1      -1.913  -6.306  -1.129  1.00  0.00           H  
HETATM   75  H12 UNL     1      -2.683  -2.204  -2.888  1.00  0.00           H  
HETATM   76  H13 UNL     1      -4.605  -1.014  -3.321  1.00  0.00           H  
HETATM   77  H14 UNL     1      -7.108  -0.862  -3.128  1.00  0.00           H  
HETATM   78  H15 UNL     1      -9.232  -2.685  -1.899  1.00  0.00           H  
HETATM   79  H16 UNL     1      -7.011  -3.518   0.129  1.00  0.00           H  
HETATM   80  H17 UNL     1      -4.535  -3.685  -0.046  1.00  0.00           H  
HETATM   81  H18 UNL     1      -2.963  -1.618   0.083  1.00  0.00           H  
HETATM   82  H19 UNL     1      -4.641   2.781   0.514  1.00  0.00           H  
HETATM   83  H20 UNL     1      -5.447   5.023   0.706  1.00  0.00           H  
HETATM   84  H21 UNL     1      -3.984   6.853  -1.848  1.00  0.00           H  
HETATM   85  H22 UNL     1      -1.262   3.639  -4.111  1.00  0.00           H  
HETATM   86  H23 UNL     1      -1.922   1.889  -2.612  1.00  0.00           H  
HETATM   87  H24 UNL     1       1.984   0.221   1.813  1.00  0.00           H  
HETATM   88  H25 UNL     1       2.085   3.460   2.832  1.00  0.00           H  
HETATM   89  H26 UNL     1       0.834   4.302   4.705  1.00  0.00           H  
HETATM   90  H27 UNL     1      -1.003   4.108   6.233  1.00  0.00           H  
HETATM   91  H28 UNL     1      -2.739   1.242   5.347  1.00  0.00           H  
HETATM   92  H29 UNL     1      -0.704   0.200   2.561  1.00  0.00           H  
HETATM   93  H30 UNL     1       5.225  -0.633   0.465  1.00  0.00           H  
HETATM   94  H31 UNL     1       6.491  -2.677   0.086  1.00  0.00           H  
HETATM   95  H32 UNL     1       9.789  -1.965   0.982  1.00  0.00           H  
HETATM   96  H33 UNL     1      10.511   1.090   2.088  1.00  0.00           H  
HETATM   97  H34 UNL     1       7.288   2.767   1.954  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   55
CONECT    3    4
CONECT    4    5   46   64
CONECT    5    6   65   66
CONECT    6    7    7   44
CONECT    7    8    9
CONECT    8   67
CONECT    9   10   10   68
CONECT   10   11   12
CONECT   11   69
CONECT   12   13   44   44
CONECT   13   14   31   70
CONECT   14   15   15   21
CONECT   15   16   17
CONECT   16   71
CONECT   17   18   18   72
CONECT   18   19   20
CONECT   19   73
CONECT   20   21   21   74
CONECT   21   22
CONECT   22   23
CONECT   23   24   31   75
CONECT   24   25   25   30
CONECT   25   26   76
CONECT   26   27   27   77
CONECT   27   28   29
CONECT   28   78
CONECT   29   30   30   79
CONECT   30   80
CONECT   31   32   81
CONECT   32   33
CONECT   33   34   34   35
CONECT   35   36   36   43
CONECT   36   37   82
CONECT   37   38   39   39
CONECT   38   83
CONECT   39   40   41
CONECT   40   84
CONECT   41   42   43   43
CONECT   42   85
CONECT   43   86
CONECT   44   45
CONECT   45   46
CONECT   46   47   87
CONECT   47   48   48   54
CONECT   48   49   88
CONECT   49   50   50   89
CONECT   50   51   52
CONECT   51   90
CONECT   52   53   54   54
CONECT   53   91
CONECT   54   92
CONECT   55   56   56   63
CONECT   56   57   93
CONECT   57   58   59   59
CONECT   58   94
CONECT   59   60   61
CONECT   60   95
CONECT   61   62   63   63
CONECT   62   96
CONECT   63   97
END

HMDB0039890
     RDKit          3D
Epiafzelechin-(4b->8)-epicatechin 3,3'-digallate
 97104  0  0  0  0  0  0  0  0999 V2000
    4.7969    3.0606    1.5632 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8286    1.8795    1.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6891    1.2796    0.7012 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4038    1.9233    0.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1423    2.0375   -0.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5837    0.7891   -1.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.3358   -2.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8614    0.9872   -3.4642 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3892   -0.8578   -3.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4757   -1.6051   -2.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0227   -2.7700   -2.9747 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1190   -1.1195   -1.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9119   -1.8513   -0.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6661   -3.2732   -0.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3518   -3.7676    0.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2408   -2.9080    1.2628 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5782   -5.1136    0.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2528   -6.0078    0.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0008   -7.3693    0.3300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2852   -5.5477   -0.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5004   -4.2004   -0.8231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5465   -3.7766   -1.6190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9180   -2.4467   -1.8312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4041   -2.3536   -1.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1333   -1.5609   -2.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5264   -1.4806   -2.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2024   -2.1799   -1.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5961   -2.0748   -1.4057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4686   -2.9665   -0.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0786   -3.0540   -0.7381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3068   -1.5402   -0.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4252   -0.1688   -1.2144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1945    0.7656   -0.5623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8414    0.3616    0.4428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2754    2.1572   -0.9903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0470    3.0942   -0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1183    4.4095   -0.7620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9129    5.3266   -0.0941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3914    4.8568   -1.8540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4259    6.1587   -2.2981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6040    3.9316   -2.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8425    4.2960   -3.6159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5410    2.6044   -2.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6599    0.0514   -0.6802 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3546    0.6040    0.5559 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4250    1.1183    1.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7856    1.7476    2.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2207    2.8857    3.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4994    3.3808    4.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6247    2.7433    4.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3322    3.2457    5.7862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0733    1.5819    4.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1996    0.9211    4.5688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3618    1.1110    3.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1105    1.1609    1.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1330   -0.1662    0.7971 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3226   -0.8934    0.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3517   -2.2198    0.4032 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4934   -0.3111    1.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7007   -1.0045    1.2650 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4724    1.0051    1.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6566    1.6279    2.0825 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2888    1.7176    1.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4921    2.9420    1.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0678    2.2850   -1.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4085    2.8501   -1.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3450    1.8230   -3.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6897   -1.2097   -4.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2793   -3.0590   -3.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8638   -1.4055    0.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2182   -1.9281    1.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4063   -5.4719    1.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6441   -7.7999   -0.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9127   -6.3059   -1.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6828   -2.2037   -2.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6053   -1.0142   -3.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1083   -0.8619   -3.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2318   -2.6846   -1.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0108   -3.5183    0.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5349   -3.6851   -0.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9634   -1.6182    0.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6415    2.7810    0.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4469    5.0225    0.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9837    6.8528   -1.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2618    3.6386   -4.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9218    1.8893   -2.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9839    0.2213    1.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0854    3.4602    2.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8339    4.3016    4.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0031    4.1080    6.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7389    1.2417    5.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7037    0.2001    2.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2252   -0.6334    0.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4907   -2.6767    0.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7893   -1.9650    0.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5110    1.0895    2.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2882    2.7666    1.9543 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  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 23 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  2  0
 12 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 52 54  2  0
  2 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 57 59  2  0
 59 60  1  0
 59 61  1  0
 61 62  1  0
 61 63  2  0
 46  4  1  0
 54 47  1  0
 63 55  1  0
 44  6  1  0
 31 13  1  0
 43 35  1  0
 21 14  1  0
 30 24  1  0
  4 64  1  0
  5 65  1  0
  5 66  1  0
  8 67  1  0
  9 68  1  0
 11 69  1  0
 13 70  1  0
 16 71  1  0
 17 72  1  0
 19 73  1  0
 20 74  1  0
 23 75  1  0
 25 76  1  0
 26 77  1  0
 28 78  1  0
 29 79  1  0
 30 80  1  0
 31 81  1  0
 36 82  1  0
 38 83  1  0
 40 84  1  0
 42 85  1  0
 43 86  1  0
 46 87  1  0
 48 88  1  0
 49 89  1  0
 51 90  1  0
 53 91  1  0
 54 92  1  0
 56 93  1  0
 58 94  1  0
 60 95  1  0
 62 96  1  0
 63 97  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Epiafzelechin-(4b->8)-epicatechin 3,3'-digallic acid	Generator
8-[5,7-Dihydroxy-2-(4-hydroxyphenyl)-3-(3,4,5-trihydroxybenzoyloxy)-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

Chemical Formula

C₄₄H₃₄O₁₉

Average Molecular Weight

866.7294

Monoisotopic Molecular Weight

866.169428906

IUPAC Name

4-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-8-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

Traditional Name

4-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-8-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate

CAS Registry Number

Not Available

SMILES

OC1=CC=C(C=C1)C1OC2=CC(O)=CC(O)=C2C(C1OC(=O)C1=CC(O)=C(O)C(O)=C1)C1=C2OC(C(CC2=C(O)C=C1O)OC(=O)C1=CC(O)=C(O)C(O)=C1)C1=CC=C(O)C(O)=C1

InChI Identifier

InChI=1S/C44H34O19/c45-20-4-1-16(2-5-20)40-42(63-44(59)19-10-30(54)38(57)31(55)11-19)36(34-26(50)12-21(46)13-32(34)60-40)35-27(51)15-24(48)22-14-33(61-43(58)18-8-28(52)37(56)29(53)9-18)39(62-41(22)35)17-3-6-23(47)25(49)7-17/h1-13,15,33,36,39-40,42,45-57H,14H2

InChI Key

OLRSODFNPBNPAH-UHFFFAOYSA-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
Catechin
Hydroxyflavonoid
Flavan-3-ol
3'-hydroxyflavonoid
7-hydroxyflavonoid
5-hydroxyflavonoid
4'-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
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0039890)

Cellular substructure

Membrane (HMDB: HMDB0039890)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039890)

Source

Exogenous

Food

Food (HMDB: HMDB0039890)

Tea

Endogenous

Plant

Plant (HMDB: HMDB0039890)

Not Available

Nutrient (HMDB: HMDB0039890)

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	0.073 g/L	ALOGPS
logP	4.09	ALOGPS
logP	6.59	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	7.77	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	334.05 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	216.06 m³·mol⁻¹	ChemAxon
Polarizability	81.51 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]+	267.56	30932474
DeepCCS	[M-H]-	265.453	30932474
DeepCCS	[M-2H]-	299.217	30932474
DeepCCS	[M+Na]+	273.585	30932474
AllCCS	[M+H]+	280.2	32859911
AllCCS	[M+H-H2O]+	280.2	32859911
AllCCS	[M+NH4]+	280.3	32859911
AllCCS	[M+Na]+	280.3	32859911
AllCCS	[M-H]-	265.3	32859911
AllCCS	[M+Na-2H]-	269.1	32859911
AllCCS	[M+HCOO]-	273.3	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epiafzelechin-(4b->8)-epicatechin 3,3'-digallate 10V, Positive-QTOF	splash10-0j4j-0710094150-77601f79f4b6307977ba	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epiafzelechin-(4b->8)-epicatechin 3,3'-digallate 20V, Positive-QTOF	splash10-0udl-0931250000-a9bc111a626367511c17	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epiafzelechin-(4b->8)-epicatechin 3,3'-digallate 40V, Positive-QTOF	splash10-0zfr-0951000000-93b3a72501cc9e24e5a0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epiafzelechin-(4b->8)-epicatechin 3,3'-digallate 10V, Negative-QTOF	splash10-014i-0400100390-399ff93639bce8fd7d37	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epiafzelechin-(4b->8)-epicatechin 3,3'-digallate 20V, Negative-QTOF	splash10-0gb9-0913200320-3c3918b7d9694ea11643	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epiafzelechin-(4b->8)-epicatechin 3,3'-digallate 40V, Negative-QTOF	splash10-016r-0910000000-2bf904c1b6be5de0af30	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epiafzelechin-(4b->8)-epicatechin 3,3'-digallate 10V, Positive-QTOF	splash10-00kb-0100117490-faff5eea314bca9e0370	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epiafzelechin-(4b->8)-epicatechin 3,3'-digallate 20V, Positive-QTOF	splash10-0292-0120515190-c2e2546db2edacac5973	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epiafzelechin-(4b->8)-epicatechin 3,3'-digallate 40V, Positive-QTOF	splash10-0gbd-2710122940-fb27cdbf4b104831bd7a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epiafzelechin-(4b->8)-epicatechin 3,3'-digallate 10V, Negative-QTOF	splash10-014i-0100000290-2efa6386af98cb92ee33	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epiafzelechin-(4b->8)-epicatechin 3,3'-digallate 20V, Negative-QTOF	splash10-014j-0500103490-205e595e2d738226816c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epiafzelechin-(4b->8)-epicatechin 3,3'-digallate 40V, Negative-QTOF	splash10-004i-1900000350-8a4cfeb7f43f997f98f2	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

FDB019549

KNApSAcK ID

Not Available

Chemspider ID

35014892

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752746

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 Epiafzelechin-(4b->8)-epicatechin 3,3'-digallate (HMDB0039890)

MOL for HMDB0039890 (Epiafzelechin-(4b->8)-epicatechin 3,3'-digallate)

3D MOL for HMDB0039890 (Epiafzelechin-(4b->8)-epicatechin 3,3'-digallate)

3D SDF for HMDB0039890 (Epiafzelechin-(4b->8)-epicatechin 3,3'-digallate)

3D-SDF for HMDB0039890 (Epiafzelechin-(4b->8)-epicatechin 3,3'-digallate)

PDB for HMDB0039890 (Epiafzelechin-(4b->8)-epicatechin 3,3'-digallate)

3D PDB for HMDB0039890 (Epiafzelechin-(4b->8)-epicatechin 3,3'-digallate)

SMILES for HMDB0039890 (Epiafzelechin-(4b->8)-epicatechin 3,3'-digallate)

INCHI for HMDB0039890 (Epiafzelechin-(4b->8)-epicatechin 3,3'-digallate)

Structure for HMDB0039890 (Epiafzelechin-(4b->8)-epicatechin 3,3'-digallate)

3D Structure for HMDB0039890 (Epiafzelechin-(4b->8)-epicatechin 3,3'-digallate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra