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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:42:49 UTC

Update Date

2022-03-07 02:56:09 UTC

HMDB ID

HMDB0039302

Secondary Accession Numbers

HMDB39302

Metabolite Identification

Common Name

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

Description

Epicatechin 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''. Epicatechin 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 epicatechin 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 Epicatechin 3-O-gallate-(4beta->6)-epigallocatechin 3-O-gallate.

Structure

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


  Mrv0541 10221206402D          

 65 72  0  0  0  0            999 V2000
   -4.4040    0.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1185   -0.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1185   -1.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4040   -1.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6896   -1.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6896   -0.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9751    0.0438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9751   -1.6062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2606   -1.1936    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2606   -0.3686    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5462    0.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8317    1.2814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5462    0.8689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8317   -0.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1172    0.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1172    0.8689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8329    0.0437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4481   -2.0543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5973    1.2815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5973   -0.3686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4040   -2.4312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2869   -4.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2869   -4.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0013   -3.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7158   -4.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7158   -4.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0013   -5.3505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0013   -6.1755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4303   -5.3505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4303   -6.1756    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7158   -6.5880    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7157   -7.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0012   -8.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0012   -7.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4302   -7.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4302   -8.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7157   -9.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5724   -3.7005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7157   -9.8881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1447   -9.0631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4303   -3.7006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2868   -9.0630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5736   -6.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5736   -5.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2881   -5.3505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0026   -5.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0025   -6.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2881   -7.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7171   -5.3506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7170   -7.0006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2881   -4.5255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8592   -7.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8591   -7.8255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1447   -6.5880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2663   -3.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4481   -3.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4481   -4.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2664   -4.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9809   -4.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9808   -3.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2664   -5.7669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6953   -4.9418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1626   -4.9419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2663   -2.4668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9808   -2.0543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  2 17  1  0  0  0  0
  9 18  1  6  0  0  0
 16 19  1  0  0  0  0
 15 20  1  0  0  0  0
  4 21  1  0  0  0  0
 22 23  2  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 23 38  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 41  1  0  0  0  0
 27 26  2  0  0  0  0
 26 29  1  0  0  0  0
 28 27  1  0  0  0  0
 28 31  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 54  1  6  0  0  0
 31 32  1  6  0  0  0
 34 32  2  0  0  0  0
 32 35  1  0  0  0  0
 33 34  1  0  0  0  0
 33 37  2  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 40  1  0  0  0  0
 37 39  1  0  0  0  0
  8 24  1  1  0  0  0
 33 42  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 43 48  1  0  0  0  0
 46 49  1  0  0  0  0
 47 50  1  0  0  0  0
 45 51  1  0  0  0  0
 43 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 59 60  1  0  0  0  0
 55 60  2  0  0  0  0
 58 61  1  0  0  0  0
 59 62  1  0  0  0  0
 57 63  1  0  0  0  0
 55 64  1  0  0  0  0
 64 65  2  0  0  0  0
 64 18  1  0  0  0  0
M  END

HMDB0039302
     RDKit          3D
Epicatechin 3-O-gallate-(4beta->6)-epigallocatechin 3-O-gallate
 99106  0  0  0  0  0  0  0  0999 V2000
    2.7213   -2.7416    1.5966 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8555   -2.3438    1.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8732   -1.0167    0.7710 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7773   -0.1717    0.7454 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2193    0.1125   -0.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8979    0.7499   -0.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7456    1.6326    0.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4738    2.2183    0.7781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5307    1.9400   -0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7750    2.5325    0.1791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4116    1.0421   -1.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6061    0.7495   -1.9018 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2988    0.5601   -3.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4740    1.4288   -3.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8863    2.5508   -3.4501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1492    1.2420   -5.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6589    0.1769   -6.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3454   -0.0125   -7.3680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4841   -0.6923   -5.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8121   -0.5214   -4.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6428   -1.4039   -3.3834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2606   -1.1167   -2.1386 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4875   -0.3922   -2.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1636    0.1416   -1.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3347    0.8521   -1.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8938    1.0725   -2.6793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0636    1.7853   -2.8251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2385    0.5506   -3.7958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7098    0.7102   -5.0909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0719   -0.1541   -3.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2414   -0.5061   -1.2847 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5324   -0.2870    0.0646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8011   -0.8897    1.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8679   -1.6574    0.7361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0754   -0.6595    2.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1009    0.1618    2.8818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3165    0.3902    4.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3431    1.2148    4.6689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4993   -0.2111    5.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7045    0.0101    6.5519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4800   -1.0281    4.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6758   -1.6167    5.7570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2725   -1.2493    3.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1667    0.4551   -1.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0482   -0.4410   -2.3261 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7931    1.9395    1.4088 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8566    1.0232    1.6085 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0965    1.8011    1.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1958    2.8979    2.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033    3.6828    2.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4369    4.7769    3.3660 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3861    3.4070    1.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5379    4.2011    1.7391 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3258    2.3391    0.8364 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3827    2.0262    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1690    1.5453    0.7983 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0162   -3.1899    1.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8812   -4.4935    1.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9650   -5.3557    1.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8096   -6.6755    2.1580 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2087   -4.9346    1.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3045   -5.7878    1.3837 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3757   -3.6324    0.8991 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6419   -3.2416    0.5242 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2798   -2.8005    0.8595 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9303   -0.8037    1.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0227   -0.8880   -1.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388    0.7613   -1.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6024    2.9235    1.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8742    3.1792    0.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2852    1.6181   -1.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9991    2.8828   -2.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4919    1.9434   -5.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9321    0.4062   -8.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8900   -1.5354   -5.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5165   -2.1247   -1.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7803   -0.0008   -0.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8539    1.2588   -0.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5363    1.9972   -3.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5561    1.2145   -5.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5317   -0.5764   -4.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3629   -1.2330   -1.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7761    0.6618    2.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9784    1.6907    4.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4601    0.6211    6.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8169   -1.4586    6.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7562   -0.9377   -2.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 10221206402D          

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M  END
> <DATABASE_ID>
HMDB0039302

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
MCKUYLHAXMDCFO-XREIVNNOSA-N

> <FORMULA>
C44H34O21

> <MOLECULAR_WEIGHT>
898.7282

> <EXACT_MASS>
898.15925815

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
85.9429175679139

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.76

> <JCHEM_LOGP>
5.981387459333333

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.320263824455905

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.771061156057107

> <JCHEM_PKA_STRONGEST_BASIC>
-5.548931352819229

> <JCHEM_POLAR_SURFACE_AREA>
374.51

> <JCHEM_REFRACTIVITY>
220.0183000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.63e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039302
     RDKit          3D
Epicatechin 3-O-gallate-(4beta->6)-epigallocatechin 3-O-gallate
 99106  0  0  0  0  0  0  0  0999 V2000
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   -3.4993   -0.2111    5.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7045    0.0101    6.5519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4800   -1.0281    4.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6758   -1.6167    5.7570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2725   -1.2493    3.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1667    0.4551   -1.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0482   -0.4410   -2.3261 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3033    3.6828    2.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4369    4.7769    3.3660 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3861    3.4070    1.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5379    4.2011    1.7391 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3258    2.3391    0.8364 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3827    2.0262    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1690    1.5453    0.7983 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0162   -3.1899    1.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8812   -4.4935    1.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9650   -5.3557    1.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8096   -6.6755    2.1580 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2087   -4.9346    1.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3045   -5.7878    1.3837 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3757   -3.6324    0.8991 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6419   -3.2416    0.5242 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2798   -2.8005    0.8595 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9303   -0.8037    1.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0227   -0.8880   -1.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388    0.7613   -1.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6024    2.9235    1.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8742    3.1792    0.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2852    1.6181   -1.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9991    2.8828   -2.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4919    1.9434   -5.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9321    0.4062   -8.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8900   -1.5354   -5.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5165   -2.1247   -1.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7803   -0.0008   -0.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8539    1.2588   -0.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5363    1.9972   -3.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5561    1.2145   -5.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5317   -0.5764   -4.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3629   -1.2330   -1.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7761    0.6618    2.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9784    1.6907    4.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4601    0.6211    6.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8169   -1.4586    6.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4608   -1.8985    3.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7562   -0.9377   -2.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7228    0.7171    2.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3636    3.1173    3.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6526    4.9838    3.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5593    4.9777    2.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2155    2.5897    0.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1498    0.7313    0.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9285   -4.8937    1.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8997   -7.0395    2.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2191   -5.4600    1.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8647   -2.3322    0.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4233   -1.7887    0.5188 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
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 65 99  1  0
M  END

HEADER    PROTEIN                                 22-OCT-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-OCT-12         0                                  
HETATM    1  C   UNK     0      -8.221   0.082   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.555  -0.688   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.555  -2.228   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.221  -2.998   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.887  -2.228   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.887  -0.688   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -5.554   0.082   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -5.554  -2.998   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.220  -2.228   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.220  -0.688   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.886   0.082   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.553   2.392   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.886   1.622   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.553  -0.688   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.219   0.082   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.219   1.622   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0     -10.888   0.082   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -0.836  -3.835   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       1.115   2.392   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       1.115  -0.688   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -8.221  -4.538   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -4.269  -9.218   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.269  -7.678   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.602  -6.908   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.936  -7.678   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.936  -9.218   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.602  -9.988   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -5.602 -11.528   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -8.270  -9.988   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -8.270 -11.528   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.936 -12.298   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.936 -13.838   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.602 -16.148   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.602 -14.608   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -8.270 -14.608   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -8.270 -16.148   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -6.936 -16.918   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -2.935  -6.908   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -6.936 -18.458   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -9.603 -16.918   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -8.270  -6.908   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -4.269 -16.918   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0     -12.271 -12.298   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -12.271 -10.758   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -13.604  -9.988   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -14.938 -10.758   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -14.938 -12.298   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -13.604 -13.068   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0     -16.272  -9.988   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0     -16.272 -13.068   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0     -13.604  -8.448   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0     -10.937 -13.068   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0     -10.937 -14.608   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -9.603 -12.298   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       0.497  -6.145   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -0.836  -6.915   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -0.836  -8.455   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       0.497  -9.225   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       1.831  -8.455   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       1.831  -6.915   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0       0.497 -10.765   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       3.165  -9.225   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      -2.170  -9.225   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0       0.497  -4.605   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0       1.831  -3.835   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   17                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   21                                                  
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5                                                  
CONECT    7    6   10                                                       
CONECT    8    5    9   24                                                  
CONECT    9    8   10   18                                                  
CONECT   10    7    9   11                                                  
CONECT   11   10   13   14                                                  
CONECT   12   13   16                                                       
CONECT   13   11   12                                                       
CONECT   14   11   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   12   15   19                                                  
CONECT   17    2                                                            
CONECT   18    9   64                                                       
CONECT   19   16                                                            
CONECT   20   15                                                            
CONECT   21    4                                                            
CONECT   22   23   27                                                       
CONECT   23   22   24   38                                                  
CONECT   24   23   25    8                                                  
CONECT   25   24   26   41                                                  
CONECT   26   25   27   29                                                  
CONECT   27   22   26   28                                                  
CONECT   28   27   31                                                       
CONECT   29   26   30                                                       
CONECT   30   29   31   54                                                  
CONECT   31   28   30   32                                                  
CONECT   32   31   34   35                                                  
CONECT   33   34   37   42                                                  
CONECT   34   32   33                                                       
CONECT   35   32   36                                                       
CONECT   36   35   37   40                                                  
CONECT   37   33   36   39                                                  
CONECT   38   23                                                            
CONECT   39   37                                                            
CONECT   40   36                                                            
CONECT   41   25                                                            
CONECT   42   33                                                            
CONECT   43   44   48   52                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   51                                                  
CONECT   46   45   47   49                                                  
CONECT   47   46   48   50                                                  
CONECT   48   47   43                                                       
CONECT   49   46                                                            
CONECT   50   47                                                            
CONECT   51   45                                                            
CONECT   52   43   53   54                                                  
CONECT   53   52                                                            
CONECT   54   30   52                                                       
CONECT   55   56   60   64                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58   63                                                  
CONECT   58   57   59   61                                                  
CONECT   59   58   60   62                                                  
CONECT   60   59   55                                                       
CONECT   61   58                                                            
CONECT   62   59                                                            
CONECT   63   57                                                            
CONECT   64   55   65   18                                                  
CONECT   65   64                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  144    0
END

COMPND    HMDB0039302
HETATM    1  O1  UNL     1       2.721  -2.742   1.597  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.855  -2.344   1.213  1.00  0.00           C  
HETATM    3  O2  UNL     1       3.873  -1.017   0.771  1.00  0.00           O  
HETATM    4  C2  UNL     1       2.777  -0.172   0.745  1.00  0.00           C  
HETATM    5  C3  UNL     1       2.219   0.113  -0.645  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.898   0.750  -0.445  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.746   1.633   0.579  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.474   2.218   0.778  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.531   1.940  -0.018  1.00  0.00           C  
HETATM   10  O3  UNL     1      -2.775   2.532   0.179  1.00  0.00           O  
HETATM   11  C8  UNL     1      -1.412   1.042  -1.075  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.606   0.750  -1.902  1.00  0.00           C  
HETATM   13  C10 UNL     1      -2.299   0.560  -3.311  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.474   1.429  -3.986  1.00  0.00           C  
HETATM   15  O4  UNL     1      -0.886   2.551  -3.450  1.00  0.00           O  
HETATM   16  C12 UNL     1      -1.149   1.242  -5.351  1.00  0.00           C  
HETATM   17  C13 UNL     1      -1.659   0.177  -6.039  1.00  0.00           C  
HETATM   18  O5  UNL     1      -1.345  -0.013  -7.368  1.00  0.00           O  
HETATM   19  C14 UNL     1      -2.484  -0.692  -5.372  1.00  0.00           C  
HETATM   20  C15 UNL     1      -2.812  -0.521  -4.029  1.00  0.00           C  
HETATM   21  O6  UNL     1      -3.643  -1.404  -3.383  1.00  0.00           O  
HETATM   22  C16 UNL     1      -4.261  -1.117  -2.139  1.00  0.00           C  
HETATM   23  C17 UNL     1      -5.487  -0.392  -2.390  1.00  0.00           C  
HETATM   24  C18 UNL     1      -6.164   0.142  -1.278  1.00  0.00           C  
HETATM   25  C19 UNL     1      -7.335   0.852  -1.442  1.00  0.00           C  
HETATM   26  C20 UNL     1      -7.894   1.072  -2.679  1.00  0.00           C  
HETATM   27  O7  UNL     1      -9.064   1.785  -2.825  1.00  0.00           O  
HETATM   28  C21 UNL     1      -7.238   0.551  -3.796  1.00  0.00           C  
HETATM   29  O8  UNL     1      -7.710   0.710  -5.091  1.00  0.00           O  
HETATM   30  C22 UNL     1      -6.072  -0.154  -3.602  1.00  0.00           C  
HETATM   31  C23 UNL     1      -3.241  -0.506  -1.285  1.00  0.00           C  
HETATM   32  O9  UNL     1      -3.532  -0.287   0.065  1.00  0.00           O  
HETATM   33  C24 UNL     1      -2.801  -0.890   1.099  1.00  0.00           C  
HETATM   34  O10 UNL     1      -1.868  -1.657   0.736  1.00  0.00           O  
HETATM   35  C25 UNL     1      -3.075  -0.660   2.490  1.00  0.00           C  
HETATM   36  C26 UNL     1      -4.101   0.162   2.882  1.00  0.00           C  
HETATM   37  C27 UNL     1      -4.316   0.390   4.250  1.00  0.00           C  
HETATM   38  O11 UNL     1      -5.343   1.215   4.669  1.00  0.00           O  
HETATM   39  C28 UNL     1      -3.499  -0.211   5.181  1.00  0.00           C  
HETATM   40  O12 UNL     1      -3.705   0.010   6.552  1.00  0.00           O  
HETATM   41  C29 UNL     1      -2.480  -1.028   4.799  1.00  0.00           C  
HETATM   42  O13 UNL     1      -1.676  -1.617   5.757  1.00  0.00           O  
HETATM   43  C30 UNL     1      -2.272  -1.249   3.453  1.00  0.00           C  
HETATM   44  C31 UNL     1      -0.167   0.455  -1.267  1.00  0.00           C  
HETATM   45  O14 UNL     1      -0.048  -0.441  -2.326  1.00  0.00           O  
HETATM   46  O15 UNL     1       1.793   1.939   1.409  1.00  0.00           O  
HETATM   47  C32 UNL     1       2.857   1.023   1.609  1.00  0.00           C  
HETATM   48  C33 UNL     1       4.097   1.801   1.596  1.00  0.00           C  
HETATM   49  C34 UNL     1       4.196   2.898   2.463  1.00  0.00           C  
HETATM   50  C35 UNL     1       5.303   3.683   2.520  1.00  0.00           C  
HETATM   51  O16 UNL     1       5.437   4.777   3.366  1.00  0.00           O  
HETATM   52  C36 UNL     1       6.386   3.407   1.699  1.00  0.00           C  
HETATM   53  O17 UNL     1       7.538   4.201   1.739  1.00  0.00           O  
HETATM   54  C37 UNL     1       6.326   2.339   0.836  1.00  0.00           C  
HETATM   55  O18 UNL     1       7.383   2.026   0.000  1.00  0.00           O  
HETATM   56  C38 UNL     1       5.169   1.545   0.798  1.00  0.00           C  
HETATM   57  C39 UNL     1       5.016  -3.190   1.233  1.00  0.00           C  
HETATM   58  C40 UNL     1       4.881  -4.494   1.665  1.00  0.00           C  
HETATM   59  C41 UNL     1       5.965  -5.356   1.717  1.00  0.00           C  
HETATM   60  O19 UNL     1       5.810  -6.676   2.158  1.00  0.00           O  
HETATM   61  C42 UNL     1       7.209  -4.935   1.338  1.00  0.00           C  
HETATM   62  O20 UNL     1       8.305  -5.788   1.384  1.00  0.00           O  
HETATM   63  C43 UNL     1       7.376  -3.632   0.899  1.00  0.00           C  
HETATM   64  O21 UNL     1       8.642  -3.242   0.524  1.00  0.00           O  
HETATM   65  C44 UNL     1       6.280  -2.801   0.860  1.00  0.00           C  
HETATM   66  H1  UNL     1       1.930  -0.804   1.192  1.00  0.00           H  
HETATM   67  H2  UNL     1       2.023  -0.888  -1.093  1.00  0.00           H  
HETATM   68  H3  UNL     1       2.839   0.761  -1.253  1.00  0.00           H  
HETATM   69  H4  UNL     1      -0.602   2.923   1.594  1.00  0.00           H  
HETATM   70  H5  UNL     1      -2.874   3.179   0.936  1.00  0.00           H  
HETATM   71  H6  UNL     1      -3.285   1.618  -1.814  1.00  0.00           H  
HETATM   72  H7  UNL     1      -0.999   2.883  -2.557  1.00  0.00           H  
HETATM   73  H8  UNL     1      -0.492   1.943  -5.859  1.00  0.00           H  
HETATM   74  H9  UNL     1      -1.932   0.406  -8.098  1.00  0.00           H  
HETATM   75  H10 UNL     1      -2.890  -1.535  -5.910  1.00  0.00           H  
HETATM   76  H11 UNL     1      -4.516  -2.125  -1.706  1.00  0.00           H  
HETATM   77  H12 UNL     1      -5.780  -0.001  -0.272  1.00  0.00           H  
HETATM   78  H13 UNL     1      -7.854   1.259  -0.577  1.00  0.00           H  
HETATM   79  H14 UNL     1      -9.536   1.997  -3.680  1.00  0.00           H  
HETATM   80  H15 UNL     1      -8.556   1.214  -5.233  1.00  0.00           H  
HETATM   81  H16 UNL     1      -5.532  -0.576  -4.450  1.00  0.00           H  
HETATM   82  H17 UNL     1      -2.363  -1.233  -1.293  1.00  0.00           H  
HETATM   83  H18 UNL     1      -4.776   0.662   2.210  1.00  0.00           H  
HETATM   84  H19 UNL     1      -5.978   1.691   4.058  1.00  0.00           H  
HETATM   85  H20 UNL     1      -4.460   0.621   6.869  1.00  0.00           H  
HETATM   86  H21 UNL     1      -1.817  -1.459   6.725  1.00  0.00           H  
HETATM   87  H22 UNL     1      -1.461  -1.899   3.169  1.00  0.00           H  
HETATM   88  H23 UNL     1       0.756  -0.938  -2.606  1.00  0.00           H  
HETATM   89  H24 UNL     1       2.723   0.717   2.705  1.00  0.00           H  
HETATM   90  H25 UNL     1       3.364   3.117   3.102  1.00  0.00           H  
HETATM   91  H26 UNL     1       4.653   4.984   3.969  1.00  0.00           H  
HETATM   92  H27 UNL     1       7.559   4.978   2.381  1.00  0.00           H  
HETATM   93  H28 UNL     1       8.216   2.590   0.026  1.00  0.00           H  
HETATM   94  H29 UNL     1       5.150   0.731   0.111  1.00  0.00           H  
HETATM   95  H30 UNL     1       3.928  -4.894   1.977  1.00  0.00           H  
HETATM   96  H31 UNL     1       4.900  -7.039   2.453  1.00  0.00           H  
HETATM   97  H32 UNL     1       9.219  -5.460   1.101  1.00  0.00           H  
HETATM   98  H33 UNL     1       8.865  -2.332   0.191  1.00  0.00           H  
HETATM   99  H34 UNL     1       6.423  -1.789   0.519  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   57
CONECT    3    4
CONECT    4    5   47   66
CONECT    5    6   67   68
CONECT    6    7    7   44
CONECT    7    8   46
CONECT    8    9    9   69
CONECT    9   10   11
CONECT   10   70
CONECT   11   12   44   44
CONECT   12   13   31   71
CONECT   13   14   14   20
CONECT   14   15   16
CONECT   15   72
CONECT   16   17   17   73
CONECT   17   18   19
CONECT   18   74
CONECT   19   20   20   75
CONECT   20   21
CONECT   21   22
CONECT   22   23   31   76
CONECT   23   24   24   30
CONECT   24   25   77
CONECT   25   26   26   78
CONECT   26   27   28
CONECT   27   79
CONECT   28   29   30   30
CONECT   29   80
CONECT   30   81
CONECT   31   32   82
CONECT   32   33
CONECT   33   34   34   35
CONECT   35   36   36   43
CONECT   36   37   83
CONECT   37   38   39   39
CONECT   38   84
CONECT   39   40   41
CONECT   40   85
CONECT   41   42   43   43
CONECT   42   86
CONECT   43   87
CONECT   44   45
CONECT   45   88
CONECT   46   47
CONECT   47   48   89
CONECT   48   49   49   56
CONECT   49   50   90
CONECT   50   51   52   52
CONECT   51   91
CONECT   52   53   54
CONECT   53   92
CONECT   54   55   56   56
CONECT   55   93
CONECT   56   94
CONECT   57   58   58   65
CONECT   58   59   95
CONECT   59   60   61   61
CONECT   60   96
CONECT   61   62   63
CONECT   62   97
CONECT   63   64   65   65
CONECT   64   98
CONECT   65   99
END

HMDB0039302
     RDKit          3D
Epicatechin 3-O-gallate-(4beta->6)-epigallocatechin 3-O-gallate
 99106  0  0  0  0  0  0  0  0999 V2000
    2.7213   -2.7416    1.5966 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8555   -2.3438    1.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8732   -1.0167    0.7710 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7773   -0.1717    0.7454 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2193    0.1125   -0.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8979    0.7499   -0.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7456    1.6326    0.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4738    2.2183    0.7781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5307    1.9400   -0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7750    2.5325    0.1791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4116    1.0421   -1.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6061    0.7495   -1.9018 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2988    0.5601   -3.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4740    1.4288   -3.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8863    2.5508   -3.4501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1492    1.2420   -5.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6589    0.1769   -6.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3454   -0.0125   -7.3680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4841   -0.6923   -5.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8121   -0.5214   -4.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6428   -1.4039   -3.3834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2606   -1.1167   -2.1386 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4875   -0.3922   -2.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1636    0.1416   -1.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3347    0.8521   -1.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8938    1.0725   -2.6793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0636    1.7853   -2.8251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2385    0.5506   -3.7958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7098    0.7102   -5.0909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0719   -0.1541   -3.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2414   -0.5061   -1.2847 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5324   -0.2870    0.0646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8011   -0.8897    1.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8679   -1.6574    0.7361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0754   -0.6595    2.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1009    0.1618    2.8818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3165    0.3902    4.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3431    1.2148    4.6689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4993   -0.2111    5.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7045    0.0101    6.5519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4800   -1.0281    4.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6758   -1.6167    5.7570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2725   -1.2493    3.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1667    0.4551   -1.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0482   -0.4410   -2.3261 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7931    1.9395    1.4088 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8566    1.0232    1.6085 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0965    1.8011    1.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1958    2.8979    2.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033    3.6828    2.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4369    4.7769    3.3660 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3861    3.4070    1.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5379    4.2011    1.7391 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3258    2.3391    0.8364 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3827    2.0262    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1690    1.5453    0.7983 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0162   -3.1899    1.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8812   -4.4935    1.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9650   -5.3557    1.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8096   -6.6755    2.1580 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2087   -4.9346    1.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3045   -5.7878    1.3837 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3757   -3.6324    0.8991 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6419   -3.2416    0.5242 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2798   -2.8005    0.8595 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9303   -0.8037    1.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0227   -0.8880   -1.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388    0.7613   -1.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6024    2.9235    1.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8742    3.1792    0.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2852    1.6181   -1.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9991    2.8828   -2.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4919    1.9434   -5.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9321    0.4062   -8.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8900   -1.5354   -5.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5165   -2.1247   -1.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7803   -0.0008   -0.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8539    1.2588   -0.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5363    1.9972   -3.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5561    1.2145   -5.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5317   -0.5764   -4.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3629   -1.2330   -1.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7761    0.6618    2.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9784    1.6907    4.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4601    0.6211    6.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8169   -1.4586    6.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4608   -1.8985    3.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7562   -0.9377   -2.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7228    0.7171    2.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3636    3.1173    3.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6526    4.9838    3.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5593    4.9777    2.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2155    2.5897    0.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1498    0.7313    0.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9285   -4.8937    1.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8997   -7.0395    2.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2191   -5.4600    1.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8647   -2.3322    0.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4233   -1.7887    0.5188 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
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Epicatechin 3-O-gallate-(4b->6)-epigallocatechin 3-O-gallate	Generator
Epicatechin 3-O-gallate-(4β->6)-epigallocatechin 3-O-gallate	Generator
Epicatechin 3-O-gallic acid-(4b->6)-epigallocatechin 3-O-gallic acid	Generator
Epicatechin 3-O-gallic acid-(4beta->6)-epigallocatechin 3-O-gallic acid	Generator
Epicatechin 3-O-gallic acid-(4β->6)-epigallocatechin 3-O-gallic acid	Generator
3-O-Galloylepicatechin-(4beta->6)-epigallocatechin-3-O-gallate	HMDB
Epicatechin 3-O-gallate (4b->6)epigallocatechin 3-O-gallate	HMDB
(2R,3R)-6-[(2R,3R,4S)-2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-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
Epicatechin-(4b->6)-epigallocatechin 3,3'-digallate	Generator
Epicatechin-(4b->6)-epigallocatechin 3,3'-digallic acid	Generator
Epicatechin-(4beta->6)-epigallocatechin 3,3'-digallic acid	Generator
Epicatechin-(4β->6)-epigallocatechin 3,3'-digallate	Generator
Epicatechin-(4β->6)-epigallocatechin 3,3'-digallic acid	Generator

Chemical Formula

C₄₄H₃₄O₂₁

Average Molecular Weight

898.7282

Monoisotopic Molecular Weight

898.15925815

IUPAC Name

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

Traditional Name

CAS Registry Number

126715-91-1

SMILES

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

InChI Identifier

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

InChI Key

MCKUYLHAXMDCFO-XREIVNNOSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Biflavonoids and polyflavonoids

Direct Parent

Biflavonoids and polyflavonoids

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0039302)

Cellular substructure

Membrane (HMDB: HMDB0039302)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039302)

Source

Exogenous

Food

Food (HMDB: HMDB0039302)

Tea

Endogenous

Plant

Plant (HMDB: HMDB0039302)

Not Available

Nutrient (HMDB: HMDB0039302)

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	0.16 g/L	ALOGPS
logP	3.76	ALOGPS
logP	5.98	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	7.77	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	15	ChemAxon
Polar Surface Area	374.51 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	220.02 m³·mol⁻¹	ChemAxon
Polarizability	85.94 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	279.367	30932474
DeepCCS	[M-H]-	277.643	30932474
DeepCCS	[M-2H]-	311.675	30932474
DeepCCS	[M+Na]+	285.629	30932474
AllCCS	[M+H]+	282.4	32859911
AllCCS	[M+H-H2O]+	282.4	32859911
AllCCS	[M+NH4]+	282.3	32859911
AllCCS	[M+Na]+	282.3	32859911
AllCCS	[M-H]-	275.8	32859911
AllCCS	[M+Na-2H]-	280.0	32859911
AllCCS	[M+HCOO]-	284.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Epicatechin 3-O-gallate-(4beta->6)-epigallocatechin 3-O-gallate	OC1=CC2=C([C@@H]([C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](O2)C2=CC=C(O)C(O)=C2)C2=C(O)C3=C(O[C@@H]([C@@H](C3)OC(=O)C3=CC(O)=C(O)C(O)=C3)C3=CC(O)=C(O)C(O)=C3)C=C2O)C(O)=C1	11741.3	Standard polar	33892256
Epicatechin 3-O-gallate-(4beta->6)-epigallocatechin 3-O-gallate	OC1=CC2=C([C@@H]([C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](O2)C2=CC=C(O)C(O)=C2)C2=C(O)C3=C(O[C@@H]([C@@H](C3)OC(=O)C3=CC(O)=C(O)C(O)=C3)C3=CC(O)=C(O)C(O)=C3)C=C2O)C(O)=C1	6920.7	Standard non polar	33892256
Epicatechin 3-O-gallate-(4beta->6)-epigallocatechin 3-O-gallate	OC1=CC2=C([C@@H]([C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](O2)C2=CC=C(O)C(O)=C2)C2=C(O)C3=C(O[C@@H]([C@@H](C3)OC(=O)C3=CC(O)=C(O)C(O)=C3)C3=CC(O)=C(O)C(O)=C3)C=C2O)C(O)=C1	8796.7	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epicatechin 3-O-gallate-(4beta->6)-epigallocatechin 3-O-gallate 10V, Positive-QTOF	splash10-004j-0510190450-e6b942111246a9f97b4d	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epicatechin 3-O-gallate-(4beta->6)-epigallocatechin 3-O-gallate 20V, Positive-QTOF	splash10-0zfu-0960341110-557fe17c88d4c03ea1f4	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epicatechin 3-O-gallate-(4beta->6)-epigallocatechin 3-O-gallate 40V, Positive-QTOF	splash10-0zfr-0980110000-df016723e310d7b69dea	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epicatechin 3-O-gallate-(4beta->6)-epigallocatechin 3-O-gallate 10V, Negative-QTOF	splash10-0002-0300100390-37f38f22051fe915ce3f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epicatechin 3-O-gallate-(4beta->6)-epigallocatechin 3-O-gallate 20V, Negative-QTOF	splash10-016r-0914300440-0e3f87c560dddae5b267	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epicatechin 3-O-gallate-(4beta->6)-epigallocatechin 3-O-gallate 40V, Negative-QTOF	splash10-016r-0900000100-b01b78e4aa5293fd618d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epicatechin 3-O-gallate-(4beta->6)-epigallocatechin 3-O-gallate 10V, Positive-QTOF	splash10-0fis-0100003950-a781e150033f9a64827d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epicatechin 3-O-gallate-(4beta->6)-epigallocatechin 3-O-gallate 20V, Positive-QTOF	splash10-004m-0200221980-b70702152415c3d1188e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epicatechin 3-O-gallate-(4beta->6)-epigallocatechin 3-O-gallate 40V, Positive-QTOF	splash10-001d-0800122490-f59aa66e6abf8a2dae70	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epicatechin 3-O-gallate-(4beta->6)-epigallocatechin 3-O-gallate 10V, Negative-QTOF	splash10-0002-0000000490-e1e3312dcb8bf1a94262	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epicatechin 3-O-gallate-(4beta->6)-epigallocatechin 3-O-gallate 20V, Negative-QTOF	splash10-004j-0600010890-bb1f29ece6df1bc9c7c3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epicatechin 3-O-gallate-(4beta->6)-epigallocatechin 3-O-gallate 40V, Negative-QTOF	splash10-00p3-0300010190-2b28d53c2185a35dea96	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

FDB018848

KNApSAcK ID

C00009217

Chemspider ID

30777343

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101834717

PDB ID

Not Available

ChEBI ID

169229

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 Epicatechin 3-O-gallate-(4beta->6)-epigallocatechin 3-O-gallate (HMDB0039302)

MOL for HMDB0039302 (Epicatechin 3-O-gallate-(4beta->6)-epigallocatechin 3-O-gallate)

3D MOL for HMDB0039302 (Epicatechin 3-O-gallate-(4beta->6)-epigallocatechin 3-O-gallate)

3D SDF for HMDB0039302 (Epicatechin 3-O-gallate-(4beta->6)-epigallocatechin 3-O-gallate)

3D-SDF for HMDB0039302 (Epicatechin 3-O-gallate-(4beta->6)-epigallocatechin 3-O-gallate)

PDB for HMDB0039302 (Epicatechin 3-O-gallate-(4beta->6)-epigallocatechin 3-O-gallate)

3D PDB for HMDB0039302 (Epicatechin 3-O-gallate-(4beta->6)-epigallocatechin 3-O-gallate)

SMILES for HMDB0039302 (Epicatechin 3-O-gallate-(4beta->6)-epigallocatechin 3-O-gallate)

INCHI for HMDB0039302 (Epicatechin 3-O-gallate-(4beta->6)-epigallocatechin 3-O-gallate)

Structure for HMDB0039302 (Epicatechin 3-O-gallate-(4beta->6)-epigallocatechin 3-O-gallate)

3D Structure for HMDB0039302 (Epicatechin 3-O-gallate-(4beta->6)-epigallocatechin 3-O-gallate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra