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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:42:45 UTC

Update Date

2022-03-07 02:56:09 UTC

HMDB ID

HMDB0039301

Secondary Accession Numbers

HMDB39301

Metabolite Identification

Common Name

Epiafzelechin 3-O-gallate-(4beta->6)-epigallocatechin 3-O-gallate

Description

Epiafzelechin 3-O-gallate-(4beta->6)-epigallocatechin 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''. Epiafzelechin 3-O-gallate-(4beta->6)-epigallocatechin 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 epiafzelechin 3-O-gallate-(4beta->6)-epigallocatechin 3-O-gallate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Epiafzelechin 3-O-gallate-(4beta->6)-epigallocatechin 3-O-gallate.

Structure

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


  Mrv0541 05061310592D          

 64 71  0  0  0  0            999 V2000
    4.6567   -3.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6671   -2.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2401   -4.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2504   -3.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8702   -3.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0369   -4.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6203   -4.8085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0374    0.0862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
 15  1  2  0  0  0  0
 15  2  1  0  0  0  0
 16  5  2  0  0  0  0
 16  6  1  0  0  0  0
 17  7  2  0  0  0  0
 17  8  1  0  0  0  0
 18  9  2  0  0  0  0
 18 10  1  0  0  0  0
 19  3  2  0  0  0  0
 19  4  1  0  0  0  0
 20 11  2  0  0  0  0
 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
 22 11  1  0  0  0  0
 23 14  2  0  0  0  0
 24  5  1  0  0  0  0
 25  6  2  0  0  0  0
 26  7  1  0  0  0  0
 27  8  2  0  0  0  0
 28  9  1  0  0  0  0
 29 10  2  0  0  0  0
 30 14  1  0  0  0  0
 30 21  2  0  0  0  0
 31 12  2  0  0  0  0
 32 13  1  0  0  0  0
 33 22  2  0  0  0  0
 33 31  1  0  0  0  0
 34 23  1  0  0  0  0
 35 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 21  1  0  0  0  0
 36 34  2  0  0  0  0
 37 24  2  0  0  0  0
 37 25  1  0  0  0  0
 38 26  2  0  0  0  0
 38 27  1  0  0  0  0
 39 28  2  0  0  0  0
 39 29  1  0  0  0  0
 40 16  1  0  0  0  0
 40 32  1  0  0  0  0
 41 15  1  0  0  0  0
 42 35  1  0  0  0  0
 42 41  1  0  0  0  0
 43 17  1  0  0  0  0
 44 18  1  0  0  0  0
 45 19  1  0  0  0  0
 46 20  1  0  0  0  0
 47 22  1  0  0  0  0
 48 23  1  0  0  0  0
 49 24  1  0  0  0  0
 50 25  1  0  0  0  0
 51 26  1  0  0  0  0
 52 27  1  0  0  0  0
 53 28  1  0  0  0  0
 54 29  1  0  0  0  0
 55 36  1  0  0  0  0
 56 37  1  0  0  0  0
 57 38  1  0  0  0  0
 58 39  1  0  0  0  0
 59 43  2  0  0  0  0
 60 44  2  0  0  0  0
 61 30  1  0  0  0  0
 61 40  1  0  0  0  0
 62 31  1  0  0  0  0
 62 41  1  0  0  0  0
 63 32  1  0  0  0  0
 63 43  1  0  0  0  0
 64 42  1  0  0  0  0
 64 44  1  0  0  0  0
M  END

HMDB0039301
     RDKit          3D
Epiafzelechin 3-O-gallate-(4beta->6)-epigallocatechin 3-O-gallate
 98105  0  0  0  0  0  0  0  0999 V2000
    5.9855   -1.4395    1.4915 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6961   -0.3059    1.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5386   -0.1209    0.3416 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6209   -1.1656    0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3260   -0.8596    0.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1732   -0.6361   -0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1636   -0.9870   -1.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0489   -0.7266   -2.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0476   -0.1162   -1.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1366    0.1250   -2.5502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0766    0.2505   -0.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2797    0.9310    0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9808    1.5871    1.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3459    2.8380    1.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9775    3.4859    0.3592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1159    3.3710    2.7638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4661    2.7563    3.9367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2076    3.3424    5.1581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0854    1.5308    3.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3581    0.9176    2.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9803   -0.3189    2.5285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9437   -0.4707    1.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3701   -1.8840    1.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4322   -2.8891    1.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7862   -4.2301    1.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1054   -4.5981    1.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4488   -5.9454    0.9708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0472   -3.5978    1.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6836   -2.2728    1.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5176    0.0725    0.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5660    0.9265   -0.2962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3423    0.7120   -1.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1469   -0.3160   -2.0765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3623    1.6999   -1.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1675    1.5243   -2.8227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1466    2.4539   -3.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9410    2.2327   -4.2868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3433    3.5800   -2.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3342    4.4645   -2.7693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5432    3.7623   -1.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7041    4.8742   -0.4859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5796    2.8342   -0.9682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0498   -0.0180    0.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0718    0.3226    1.7270 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -1.5986   -2.0027 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5805   -1.2960   -1.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5097   -2.3864   -1.8653 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0690   -3.6837   -1.7420 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9243   -4.7180   -2.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4851   -6.0273   -1.9919 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1851   -4.4746   -2.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9787   -5.5557   -2.9468 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6184   -3.1722   -2.7170 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8819   -2.8730   -3.1992 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7738   -2.1554   -2.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5731    0.8492    1.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2450    2.1035    0.8508 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0649    3.1600    1.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7541    4.4232    0.6307 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2245    3.0214    1.8649 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0262    4.1407    2.1031 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5572    1.7761    2.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7199    1.6310    3.1116 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7177    0.6912    2.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0632   -2.0805    0.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0784   -1.6835    1.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4082    0.0557    1.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1011   -1.0232   -3.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1745   -0.1136   -3.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4251    1.8073   -0.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0638    3.2377   -0.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6243    4.3380    2.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9072    3.9456    5.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3901    0.9778    4.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8989    0.0735    1.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3850   -2.6314    1.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0344   -5.0243    1.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6514   -6.4214    1.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0792   -3.8693    0.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4132   -1.4588    1.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4069   -0.8060   -0.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0226    0.6350   -3.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6575    2.8978   -4.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5229    5.2948   -2.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3688    5.6110   -0.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9168    2.9397   -0.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7620    0.2006    2.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0021   -0.3713   -1.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0696   -3.9178   -1.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5649   -6.2246   -1.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9076   -5.5186   -3.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061310592D          

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M  END
> <DATABASE_ID>
HMDB0039301

> <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=C(O)C2=C(OC(C(C2)OC(=O)C2=CC(O)=C(O)C(O)=C2)C2=CC(O)=C(O)C(O)=C2)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C44H34O20/c45-19-3-1-15(2-4-19)41-42(64-44(60)18-9-28(53)39(58)29(54)10-18)35(33-22(47)11-20(46)12-31(33)62-41)34-23(48)14-30-21(36(34)55)13-32(40(61-30)16-5-24(49)37(56)25(50)6-16)63-43(59)17-7-26(51)38(57)27(52)8-17/h1-12,14,32,35,40-42,45-58H,13H2

> <INCHI_KEY>
BZQGRVQEWHQYDX-UHFFFAOYSA-N

> <FORMULA>
C44H34O20

> <MOLECULAR_WEIGHT>
882.7288

> <EXACT_MASS>
882.164343528

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
84.64633806827072

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.91

> <JCHEM_LOGP>
6.284952780999999

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.320263827793818

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.771061159774384

> <JCHEM_PKA_STRONGEST_BASIC>
-5.548931352819229

> <JCHEM_POLAR_SURFACE_AREA>
354.28000000000003

> <JCHEM_REFRACTIVITY>
218.0374000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.03e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039301
     RDKit          3D
Epiafzelechin 3-O-gallate-(4beta->6)-epigallocatechin 3-O-gallate
 98105  0  0  0  0  0  0  0  0999 V2000
    5.9855   -1.4395    1.4915 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5386   -0.1209    0.3416 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6209   -1.1656    0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3260   -0.8596    0.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1732   -0.6361   -0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1636   -0.9870   -1.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0489   -0.7266   -2.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0476   -0.1162   -1.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1366    0.1250   -2.5502 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1675    1.5243   -2.8227 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.7041    4.8742   -0.4859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5796    2.8342   -0.9682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0498   -0.0180    0.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0718    0.3226    1.7270 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -1.5986   -2.0027 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5805   -1.2960   -1.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5097   -2.3864   -1.8653 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0690   -3.6837   -1.7420 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9243   -4.7180   -2.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4851   -6.0273   -1.9919 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1851   -4.4746   -2.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9787   -5.5557   -2.9468 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6184   -3.1722   -2.7170 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8819   -2.8730   -3.1992 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7738   -2.1554   -2.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5731    0.8492    1.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2450    2.1035    0.8508 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0649    3.1600    1.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7541    4.4232    0.6307 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2245    3.0214    1.8649 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0262    4.1407    2.1031 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5572    1.7761    2.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7199    1.6310    3.1116 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7177    0.6912    2.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0632   -2.0805    0.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0784   -1.6835    1.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4082    0.0557    1.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1011   -1.0232   -3.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1745   -0.1136   -3.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4251    1.8073   -0.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0638    3.2377   -0.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6243    4.3380    2.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9072    3.9456    5.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3901    0.9778    4.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8989    0.0735    1.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3850   -2.6314    1.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0344   -5.0243    1.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6514   -6.4214    1.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0792   -3.8693    0.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4132   -1.4588    1.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4069   -0.8060   -0.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0226    0.6350   -3.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6575    2.8978   -4.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5229    5.2948   -2.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3688    5.6110   -0.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9168    2.9397   -0.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7620    0.2006    2.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0021   -0.3713   -1.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0696   -3.9178   -1.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5649   -6.2246   -1.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9076   -5.5186   -3.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5382   -3.5870   -3.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1041   -1.1186   -2.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3463    2.1779    0.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9173    4.5982    0.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7679    5.0278    1.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0015    0.7442    3.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0049   -0.2654    2.4883 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
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 64 98  1  0
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       8.693  -7.197   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.579  -5.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.782  -8.285   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.667  -6.399   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.671   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.091  -5.709   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.269  -7.887   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.671   6.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.004   4.620   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.671  -2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      16.004   6.160   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      14.671  -0.770   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      12.358  -8.976   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       3.803   0.161   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       5.335   9.240   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      10.669   9.240   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      14.671   8.470   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      17.338   3.850   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      13.337   1.540   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      16.004  -3.080   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       8.002  10.780   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      17.338   6.930   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      16.004   0.000   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      12.003   2.310   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      10.669   4.620   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
CONECT    1    3   15                                                       
CONECT    2    4   15                                                       
CONECT    3    1   19                                                       
CONECT    4    2   19                                                       
CONECT    5   16   24                                                       
CONECT    6   16   25                                                       
CONECT    7   17   26                                                       
CONECT    8   17   27                                                       
CONECT    9   18   28                                                       
CONECT   10   18   29                                                       
CONECT   11   20   22                                                       
CONECT   12   20   31                                                       
CONECT   13   21   32                                                       
CONECT   14   23   30                                                       
CONECT   15    1    2   41                                                  
CONECT   16    5    6   40                                                  
CONECT   17    7    8   43                                                  
CONECT   18    9   10   44                                                  
CONECT   19    3    4   45                                                  
CONECT   20   11   12   46                                                  
CONECT   21   13   30   36                                                  
CONECT   22   11   33   47                                                  
CONECT   23   14   34   48                                                  
CONECT   24    5   37   49                                                  
CONECT   25    6   37   50                                                  
CONECT   26    7   38   51                                                  
CONECT   27    8   38   52                                                  
CONECT   28    9   39   53                                                  
CONECT   29   10   39   54                                                  
CONECT   30   14   21   61                                                  
CONECT   31   12   33   62                                                  
CONECT   32   13   40   63                                                  
CONECT   33   22   31   35                                                  
CONECT   34   23   35   36                                                  
CONECT   35   33   34   42                                                  
CONECT   36   21   34   55                                                  
CONECT   37   24   25   56                                                  
CONECT   38   26   27   57                                                  
CONECT   39   28   29   58                                                  
CONECT   40   16   32   61                                                  
CONECT   41   15   42   62                                                  
CONECT   42   35   41   64                                                  
CONECT   43   17   59   63                                                  
CONECT   44   18   60   64                                                  
CONECT   45   19                                                            
CONECT   46   20                                                            
CONECT   47   22                                                            
CONECT   48   23                                                            
CONECT   49   24                                                            
CONECT   50   25                                                            
CONECT   51   26                                                            
CONECT   52   27                                                            
CONECT   53   28                                                            
CONECT   54   29                                                            
CONECT   55   36                                                            
CONECT   56   37                                                            
CONECT   57   38                                                            
CONECT   58   39                                                            
CONECT   59   43                                                            
CONECT   60   44                                                            
CONECT   61   30   40                                                       
CONECT   62   31   41                                                       
CONECT   63   32   43                                                       
CONECT   64   42   44                                                       
MASTER        0    0    0    0    0    0    0    0   64    0  142    0
END

COMPND    HMDB0039301
HETATM    1  O1  UNL     1       5.986  -1.439   1.492  1.00  0.00           O  
HETATM    2  C1  UNL     1       5.696  -0.306   1.072  1.00  0.00           C  
HETATM    3  O2  UNL     1       4.539  -0.121   0.342  1.00  0.00           O  
HETATM    4  C2  UNL     1       3.621  -1.166   0.019  1.00  0.00           C  
HETATM    5  C3  UNL     1       2.326  -0.860   0.701  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.173  -0.636  -0.175  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.164  -0.987  -1.516  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.049  -0.727  -2.297  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.048  -0.116  -1.728  1.00  0.00           C  
HETATM   10  O3  UNL     1      -2.137   0.125  -2.550  1.00  0.00           O  
HETATM   11  C8  UNL     1      -1.077   0.251  -0.382  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.280   0.931   0.177  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.981   1.587   1.472  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.346   2.838   1.506  1.00  0.00           C  
HETATM   15  O4  UNL     1      -0.977   3.486   0.359  1.00  0.00           O  
HETATM   16  C12 UNL     1      -1.116   3.371   2.764  1.00  0.00           C  
HETATM   17  C13 UNL     1      -1.466   2.756   3.937  1.00  0.00           C  
HETATM   18  O5  UNL     1      -1.208   3.342   5.158  1.00  0.00           O  
HETATM   19  C14 UNL     1      -2.085   1.531   3.837  1.00  0.00           C  
HETATM   20  C15 UNL     1      -2.358   0.918   2.629  1.00  0.00           C  
HETATM   21  O6  UNL     1      -2.980  -0.319   2.528  1.00  0.00           O  
HETATM   22  C16 UNL     1      -3.944  -0.471   1.494  1.00  0.00           C  
HETATM   23  C17 UNL     1      -4.370  -1.884   1.358  1.00  0.00           C  
HETATM   24  C18 UNL     1      -3.432  -2.889   1.388  1.00  0.00           C  
HETATM   25  C19 UNL     1      -3.786  -4.230   1.260  1.00  0.00           C  
HETATM   26  C20 UNL     1      -5.105  -4.598   1.098  1.00  0.00           C  
HETATM   27  O7  UNL     1      -5.449  -5.945   0.971  1.00  0.00           O  
HETATM   28  C21 UNL     1      -6.047  -3.598   1.068  1.00  0.00           C  
HETATM   29  C22 UNL     1      -5.684  -2.273   1.196  1.00  0.00           C  
HETATM   30  C23 UNL     1      -3.518   0.072   0.171  1.00  0.00           C  
HETATM   31  O8  UNL     1      -4.566   0.927  -0.296  1.00  0.00           O  
HETATM   32  C24 UNL     1      -5.342   0.712  -1.396  1.00  0.00           C  
HETATM   33  O9  UNL     1      -5.147  -0.316  -2.076  1.00  0.00           O  
HETATM   34  C25 UNL     1      -6.362   1.700  -1.718  1.00  0.00           C  
HETATM   35  C26 UNL     1      -7.167   1.524  -2.823  1.00  0.00           C  
HETATM   36  C27 UNL     1      -8.147   2.454  -3.153  1.00  0.00           C  
HETATM   37  O10 UNL     1      -8.941   2.233  -4.287  1.00  0.00           O  
HETATM   38  C28 UNL     1      -8.343   3.580  -2.386  1.00  0.00           C  
HETATM   39  O11 UNL     1      -9.334   4.465  -2.769  1.00  0.00           O  
HETATM   40  C29 UNL     1      -7.543   3.762  -1.282  1.00  0.00           C  
HETATM   41  O12 UNL     1      -7.704   4.874  -0.486  1.00  0.00           O  
HETATM   42  C30 UNL     1      -6.580   2.834  -0.968  1.00  0.00           C  
HETATM   43  C31 UNL     1       0.050  -0.018   0.389  1.00  0.00           C  
HETATM   44  O13 UNL     1       0.072   0.323   1.727  1.00  0.00           O  
HETATM   45  O14 UNL     1       2.312  -1.599  -2.003  1.00  0.00           O  
HETATM   46  C32 UNL     1       3.581  -1.296  -1.459  1.00  0.00           C  
HETATM   47  C33 UNL     1       4.510  -2.386  -1.865  1.00  0.00           C  
HETATM   48  C34 UNL     1       4.069  -3.684  -1.742  1.00  0.00           C  
HETATM   49  C35 UNL     1       4.924  -4.718  -2.114  1.00  0.00           C  
HETATM   50  O15 UNL     1       4.485  -6.027  -1.992  1.00  0.00           O  
HETATM   51  C36 UNL     1       6.185  -4.475  -2.597  1.00  0.00           C  
HETATM   52  O16 UNL     1       6.979  -5.556  -2.947  1.00  0.00           O  
HETATM   53  C37 UNL     1       6.618  -3.172  -2.717  1.00  0.00           C  
HETATM   54  O17 UNL     1       7.882  -2.873  -3.199  1.00  0.00           O  
HETATM   55  C38 UNL     1       5.774  -2.155  -2.350  1.00  0.00           C  
HETATM   56  C39 UNL     1       6.573   0.849   1.343  1.00  0.00           C  
HETATM   57  C40 UNL     1       6.245   2.103   0.851  1.00  0.00           C  
HETATM   58  C41 UNL     1       7.065   3.160   1.115  1.00  0.00           C  
HETATM   59  O18 UNL     1       6.754   4.423   0.631  1.00  0.00           O  
HETATM   60  C42 UNL     1       8.225   3.021   1.865  1.00  0.00           C  
HETATM   61  O19 UNL     1       9.026   4.141   2.103  1.00  0.00           O  
HETATM   62  C43 UNL     1       8.557   1.776   2.358  1.00  0.00           C  
HETATM   63  O20 UNL     1       9.720   1.631   3.112  1.00  0.00           O  
HETATM   64  C44 UNL     1       7.718   0.691   2.089  1.00  0.00           C  
HETATM   65  H1  UNL     1       4.063  -2.081   0.457  1.00  0.00           H  
HETATM   66  H2  UNL     1       2.078  -1.683   1.399  1.00  0.00           H  
HETATM   67  H3  UNL     1       2.408   0.056   1.344  1.00  0.00           H  
HETATM   68  H4  UNL     1       0.101  -1.023  -3.337  1.00  0.00           H  
HETATM   69  H5  UNL     1      -2.175  -0.114  -3.510  1.00  0.00           H  
HETATM   70  H6  UNL     1      -2.425   1.807  -0.539  1.00  0.00           H  
HETATM   71  H7  UNL     1      -1.064   3.238  -0.582  1.00  0.00           H  
HETATM   72  H8  UNL     1      -0.624   4.338   2.777  1.00  0.00           H  
HETATM   73  H9  UNL     1      -1.907   3.946   5.554  1.00  0.00           H  
HETATM   74  H10 UNL     1      -2.390   0.978   4.742  1.00  0.00           H  
HETATM   75  H11 UNL     1      -4.899   0.074   1.788  1.00  0.00           H  
HETATM   76  H12 UNL     1      -2.385  -2.631   1.514  1.00  0.00           H  
HETATM   77  H13 UNL     1      -3.034  -5.024   1.284  1.00  0.00           H  
HETATM   78  H14 UNL     1      -5.651  -6.421   1.861  1.00  0.00           H  
HETATM   79  H15 UNL     1      -7.079  -3.869   0.941  1.00  0.00           H  
HETATM   80  H16 UNL     1      -6.413  -1.459   1.175  1.00  0.00           H  
HETATM   81  H17 UNL     1      -3.407  -0.806  -0.510  1.00  0.00           H  
HETATM   82  H18 UNL     1      -7.023   0.635  -3.441  1.00  0.00           H  
HETATM   83  H19 UNL     1      -9.658   2.898  -4.544  1.00  0.00           H  
HETATM   84  H20 UNL     1      -9.523   5.295  -2.260  1.00  0.00           H  
HETATM   85  H21 UNL     1      -8.369   5.611  -0.619  1.00  0.00           H  
HETATM   86  H22 UNL     1      -5.917   2.940  -0.094  1.00  0.00           H  
HETATM   87  H23 UNL     1       0.762   0.201   2.406  1.00  0.00           H  
HETATM   88  H24 UNL     1       4.002  -0.371  -1.944  1.00  0.00           H  
HETATM   89  H25 UNL     1       3.070  -3.918  -1.363  1.00  0.00           H  
HETATM   90  H26 UNL     1       3.565  -6.225  -1.642  1.00  0.00           H  
HETATM   91  H27 UNL     1       7.908  -5.519  -3.308  1.00  0.00           H  
HETATM   92  H28 UNL     1       8.538  -3.587  -3.483  1.00  0.00           H  
HETATM   93  H29 UNL     1       6.104  -1.119  -2.440  1.00  0.00           H  
HETATM   94  H30 UNL     1       5.346   2.178   0.276  1.00  0.00           H  
HETATM   95  H31 UNL     1       5.917   4.598   0.074  1.00  0.00           H  
HETATM   96  H32 UNL     1       8.768   5.028   1.738  1.00  0.00           H  
HETATM   97  H33 UNL     1      10.002   0.744   3.493  1.00  0.00           H  
HETATM   98  H34 UNL     1       8.005  -0.265   2.488  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   56
CONECT    3    4
CONECT    4    5   46   65
CONECT    5    6   66   67
CONECT    6    7    7   43
CONECT    7    8   45
CONECT    8    9    9   68
CONECT    9   10   11
CONECT   10   69
CONECT   11   12   43   43
CONECT   12   13   30   70
CONECT   13   14   14   20
CONECT   14   15   16
CONECT   15   71
CONECT   16   17   17   72
CONECT   17   18   19
CONECT   18   73
CONECT   19   20   20   74
CONECT   20   21
CONECT   21   22
CONECT   22   23   30   75
CONECT   23   24   24   29
CONECT   24   25   76
CONECT   25   26   26   77
CONECT   26   27   28
CONECT   27   78
CONECT   28   29   29   79
CONECT   29   80
CONECT   30   31   81
CONECT   31   32
CONECT   32   33   33   34
CONECT   34   35   35   42
CONECT   35   36   82
CONECT   36   37   38   38
CONECT   37   83
CONECT   38   39   40
CONECT   39   84
CONECT   40   41   42   42
CONECT   41   85
CONECT   42   86
CONECT   43   44
CONECT   44   87
CONECT   45   46
CONECT   46   47   88
CONECT   47   48   48   55
CONECT   48   49   89
CONECT   49   50   51   51
CONECT   50   90
CONECT   51   52   53
CONECT   52   91
CONECT   53   54   55   55
CONECT   54   92
CONECT   55   93
CONECT   56   57   57   64
CONECT   57   58   94
CONECT   58   59   60   60
CONECT   59   95
CONECT   60   61   62
CONECT   61   96
CONECT   62   63   64   64
CONECT   63   97
CONECT   64   98
END

HMDB0039301
     RDKit          3D
Epiafzelechin 3-O-gallate-(4beta->6)-epigallocatechin 3-O-gallate
 98105  0  0  0  0  0  0  0  0999 V2000
    5.9855   -1.4395    1.4915 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6961   -0.3059    1.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5386   -0.1209    0.3416 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6209   -1.1656    0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3260   -0.8596    0.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1732   -0.6361   -0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1636   -0.9870   -1.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0489   -0.7266   -2.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0476   -0.1162   -1.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1366    0.1250   -2.5502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0766    0.2505   -0.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2797    0.9310    0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9808    1.5871    1.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3459    2.8380    1.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9775    3.4859    0.3592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1159    3.3710    2.7638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4661    2.7563    3.9367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2076    3.3424    5.1581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0854    1.5308    3.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3581    0.9176    2.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9803   -0.3189    2.5285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9437   -0.4707    1.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3701   -1.8840    1.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4322   -2.8891    1.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7862   -4.2301    1.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1054   -4.5981    1.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4488   -5.9454    0.9708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0472   -3.5978    1.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6836   -2.2728    1.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5176    0.0725    0.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5660    0.9265   -0.2962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3423    0.7120   -1.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1469   -0.3160   -2.0765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3623    1.6999   -1.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1675    1.5243   -2.8227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1466    2.4539   -3.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9410    2.2327   -4.2868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3433    3.5800   -2.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3342    4.4645   -2.7693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5432    3.7623   -1.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7041    4.8742   -0.4859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5796    2.8342   -0.9682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0498   -0.0180    0.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0718    0.3226    1.7270 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -1.5986   -2.0027 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5805   -1.2960   -1.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5097   -2.3864   -1.8653 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0690   -3.6837   -1.7420 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9243   -4.7180   -2.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4851   -6.0273   -1.9919 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1851   -4.4746   -2.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9787   -5.5557   -2.9468 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6184   -3.1722   -2.7170 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8819   -2.8730   -3.1992 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7738   -2.1554   -2.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5731    0.8492    1.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2450    2.1035    0.8508 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0649    3.1600    1.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7541    4.4232    0.6307 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2245    3.0214    1.8649 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0262    4.1407    2.1031 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5572    1.7761    2.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7199    1.6310    3.1116 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7177    0.6912    2.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0632   -2.0805    0.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0784   -1.6835    1.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4082    0.0557    1.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1011   -1.0232   -3.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1745   -0.1136   -3.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4251    1.8073   -0.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0638    3.2377   -0.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6243    4.3380    2.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9072    3.9456    5.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3901    0.9778    4.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8989    0.0735    1.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3850   -2.6314    1.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0344   -5.0243    1.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6514   -6.4214    1.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0792   -3.8693    0.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4132   -1.4588    1.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4069   -0.8060   -0.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0226    0.6350   -3.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6575    2.8978   -4.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5229    5.2948   -2.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3688    5.6110   -0.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9168    2.9397   -0.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7620    0.2006    2.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0021   -0.3713   -1.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0696   -3.9178   -1.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5649   -6.2246   -1.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9076   -5.5186   -3.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5382   -3.5870   -3.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1041   -1.1186   -2.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3463    2.1779    0.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9173    4.5982    0.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7679    5.0278    1.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0015    0.7442    3.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0049   -0.2654    2.4883 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
 14 16  1  0
 16 17  2  0
 17 18  1  0
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 20 21  1  0
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 31 32  1  0
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 35 36  1  0
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 11 43  2  0
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 27 78  1  0
 28 79  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Epiafzelechin 3-O-gallate-(4b->6)-epigallocatechin 3-O-gallate	Generator
Epiafzelechin 3-O-gallate-(4β->6)-epigallocatechin 3-O-gallate	Generator
Epiafzelechin 3-O-gallic acid-(4b->6)-epigallocatechin 3-O-gallic acid	Generator
Epiafzelechin 3-O-gallic acid-(4beta->6)-epigallocatechin 3-O-gallic acid	Generator
Epiafzelechin 3-O-gallic acid-(4β->6)-epigallocatechin 3-O-gallic acid	Generator
3-O-Galloylepiafzelechin-(4beta->6)-epigallocatechin-3-O-gallate	HMDB
6-[5,7-Dihydroxy-2-(4-hydroxyphenyl)-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-4-yl]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoic acid	Generator
Epiafzelechin-(4b->6)-epigallocatechin 3,3'-digallate	Generator
Epiafzelechin-(4b->6)-epigallocatechin 3,3'-digallic acid	Generator
Epiafzelechin-(4beta->6)-epigallocatechin 3,3'-digallic acid	Generator
Epiafzelechin-(4β->6)-epigallocatechin 3,3'-digallate	Generator
Epiafzelechin-(4β->6)-epigallocatechin 3,3'-digallic acid	Generator

Chemical Formula

C₄₄H₃₄O₂₀

Average Molecular Weight

882.7288

Monoisotopic Molecular Weight

882.164343528

IUPAC Name

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

Traditional Name

CAS Registry Number

126715-93-3

SMILES

OC1=CC=C(C=C1)C1OC2=CC(O)=CC(O)=C2C(C1OC(=O)C1=CC(O)=C(O)C(O)=C1)C1=C(O)C2=C(OC(C(C2)OC(=O)C2=CC(O)=C(O)C(O)=C2)C2=CC(O)=C(O)C(O)=C2)C=C1O

InChI Identifier

InChI=1S/C44H34O20/c45-19-3-1-15(2-4-19)41-42(64-44(60)18-9-28(53)39(58)29(54)10-18)35(33-22(47)11-20(46)12-31(33)62-41)34-23(48)14-30-21(36(34)55)13-32(40(61-30)16-5-24(49)37(56)25(50)6-16)63-43(59)17-7-26(51)38(57)27(52)8-17/h1-12,14,32,35,40-42,45-58H,13H2

InChI Key

BZQGRVQEWHQYDX-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
Bi- and polyflavonoid skeleton
Catechin gallate
Epigallocatechin
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
Phenol
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Carboxylic acid ester
Polyol
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Ether
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: HMDB0039301)

Cellular substructure

Membrane (HMDB: HMDB0039301)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039301)

Source

Exogenous

Food

Food (HMDB: HMDB0039301)

Tea

Endogenous

Plant

Plant (HMDB: HMDB0039301)

Not Available

Nutrient (HMDB: HMDB0039301)

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	0.1 g/L	ALOGPS
logP	3.91	ALOGPS
logP	6.28	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	7.77	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	354.28 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	218.04 m³·mol⁻¹	ChemAxon
Polarizability	84.65 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]+	270.872	30932474
DeepCCS	[M-H]-	269.032	30932474
DeepCCS	[M-2H]-	303.065	30932474
DeepCCS	[M+Na]+	277.085	30932474
AllCCS	[M+H]+	281.3	32859911
AllCCS	[M+H-H2O]+	281.3	32859911
AllCCS	[M+NH4]+	281.3	32859911
AllCCS	[M+Na]+	281.3	32859911
AllCCS	[M-H]-	270.1	32859911
AllCCS	[M+Na-2H]-	274.1	32859911
AllCCS	[M+HCOO]-	278.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Epiafzelechin 3-O-gallate-(4beta->6)-epigallocatechin 3-O-gallate	OC1=CC=C(C=C1)C1OC2=CC(O)=CC(O)=C2C(C1OC(=O)C1=CC(O)=C(O)C(O)=C1)C1=C(O)C2=C(OC(C(C2)OC(=O)C2=CC(O)=C(O)C(O)=C2)C2=CC(O)=C(O)C(O)=C2)C=C1O	10947.2	Standard polar	33892256
Epiafzelechin 3-O-gallate-(4beta->6)-epigallocatechin 3-O-gallate	OC1=CC=C(C=C1)C1OC2=CC(O)=CC(O)=C2C(C1OC(=O)C1=CC(O)=C(O)C(O)=C1)C1=C(O)C2=C(OC(C(C2)OC(=O)C2=CC(O)=C(O)C(O)=C2)C2=CC(O)=C(O)C(O)=C2)C=C1O	6784.4	Standard non polar	33892256
Epiafzelechin 3-O-gallate-(4beta->6)-epigallocatechin 3-O-gallate	OC1=CC=C(C=C1)C1OC2=CC(O)=CC(O)=C2C(C1OC(=O)C1=CC(O)=C(O)C(O)=C1)C1=C(O)C2=C(OC(C(C2)OC(=O)C2=CC(O)=C(O)C(O)=C2)C2=CC(O)=C(O)C(O)=C2)C=C1O	8883.6	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 - Epiafzelechin 3-O-gallate-(4beta->6)-epigallocatechin 3-O-gallate 10V, Positive-QTOF	splash10-03e9-0510090550-0f3674731c868b897abd	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epiafzelechin 3-O-gallate-(4beta->6)-epigallocatechin 3-O-gallate 20V, Positive-QTOF	splash10-0zfu-0951351100-13980e45f7df6ad9acad	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epiafzelechin 3-O-gallate-(4beta->6)-epigallocatechin 3-O-gallate 40V, Positive-QTOF	splash10-0zfr-0971010000-9866dc23489e4efcf665	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epiafzelechin 3-O-gallate-(4beta->6)-epigallocatechin 3-O-gallate 10V, Negative-QTOF	splash10-001i-0400100390-f6cc8d1ae9dc43bba9ec	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epiafzelechin 3-O-gallate-(4beta->6)-epigallocatechin 3-O-gallate 20V, Negative-QTOF	splash10-016r-0913300430-099fda72275b41106496	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epiafzelechin 3-O-gallate-(4beta->6)-epigallocatechin 3-O-gallate 40V, Negative-QTOF	splash10-016r-0910000000-bf2b230fc81cd2276278	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epiafzelechin 3-O-gallate-(4beta->6)-epigallocatechin 3-O-gallate 10V, Negative-QTOF	splash10-003r-0100000690-67d1086ee380e5fc628d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epiafzelechin 3-O-gallate-(4beta->6)-epigallocatechin 3-O-gallate 20V, Negative-QTOF	splash10-0in9-0600101690-133f9ec40fa4296a6913	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epiafzelechin 3-O-gallate-(4beta->6)-epigallocatechin 3-O-gallate 40V, Negative-QTOF	splash10-004i-0900110080-4aa772a10b3db3d144a8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epiafzelechin 3-O-gallate-(4beta->6)-epigallocatechin 3-O-gallate 10V, Positive-QTOF	splash10-07d0-0100010960-89f9d0a26556f29ef64b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epiafzelechin 3-O-gallate-(4beta->6)-epigallocatechin 3-O-gallate 20V, Positive-QTOF	splash10-01si-0300310590-6dcb15bad9487431794f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epiafzelechin 3-O-gallate-(4beta->6)-epigallocatechin 3-O-gallate 40V, Positive-QTOF	splash10-0uy0-1900030380-fd6a3254c6484997edec	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB018847

KNApSAcK ID

C00009205

Chemspider ID

35014774

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14521010

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 3-O-gallate-(4beta->6)-epigallocatechin 3-O-gallate (HMDB0039301)

MOL for HMDB0039301 (Epiafzelechin 3-O-gallate-(4beta->6)-epigallocatechin 3-O-gallate)

3D MOL for HMDB0039301 (Epiafzelechin 3-O-gallate-(4beta->6)-epigallocatechin 3-O-gallate)

3D SDF for HMDB0039301 (Epiafzelechin 3-O-gallate-(4beta->6)-epigallocatechin 3-O-gallate)

3D-SDF for HMDB0039301 (Epiafzelechin 3-O-gallate-(4beta->6)-epigallocatechin 3-O-gallate)

PDB for HMDB0039301 (Epiafzelechin 3-O-gallate-(4beta->6)-epigallocatechin 3-O-gallate)

3D PDB for HMDB0039301 (Epiafzelechin 3-O-gallate-(4beta->6)-epigallocatechin 3-O-gallate)

SMILES for HMDB0039301 (Epiafzelechin 3-O-gallate-(4beta->6)-epigallocatechin 3-O-gallate)

INCHI for HMDB0039301 (Epiafzelechin 3-O-gallate-(4beta->6)-epigallocatechin 3-O-gallate)

Structure for HMDB0039301 (Epiafzelechin 3-O-gallate-(4beta->6)-epigallocatechin 3-O-gallate)

3D Structure for HMDB0039301 (Epiafzelechin 3-O-gallate-(4beta->6)-epigallocatechin 3-O-gallate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra