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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:55:45 UTC

Update Date

2022-03-07 02:56:13 UTC

HMDB ID

HMDB0039462

Secondary Accession Numbers

HMDB39462

Metabolite Identification

Common Name

Epiafzelechin-(4beta->6)-epicatechin 3,3'-digallate

Description

Epiafzelechin-(4beta->6)-epicatechin 3,3'-digallate belongs to the class of organic compounds known as fatty acyl thioesters. These are thioester derivatives of a fatty acid with the general formula RC(=O)SR', where R is the fatty acyl chain. Based on a literature review very few articles have been published on Epiafzelechin-(4beta->6)-epicatechin 3,3'-digallate.

Structure

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


  Mrv0541 05061311102D          

 63 70  0  0  0  0            999 V2000
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    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
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    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
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    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
    3.5724    3.7125    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
    5.0013   -2.8875    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
    2.1434    6.1875    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   -3.7125    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
    4.2868    4.9500    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
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    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
    3.5724    1.2375    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
    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
    0.7145    7.0125    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
    4.2868   -1.6500    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
    2.8579    5.7750    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
    7.1447   -4.1250    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
    4.2868    5.7750    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
    0.0000    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.2500    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
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    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
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    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
    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
    2.8579    4.9500    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
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  3  2  0  0  0  0
 16  1  2  0  0  0  0
 16  2  1  0  0  0  0
 17  3  1  0  0  0  0
 17 11  2  0  0  0  0
 18  7  2  0  0  0  0
 18  8  1  0  0  0  0
 19  9  2  0  0  0  0
 19 10  1  0  0  0  0
 20  4  2  0  0  0  0
 20  5  1  0  0  0  0
 21 12  2  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 23  6  1  0  0  0  0
 24 12  1  0  0  0  0
 25 15  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 15  1  0  0  0  0
 30 22  2  0  0  0  0
 31 11  1  0  0  0  0
 31 23  2  0  0  0  0
 32 13  2  0  0  0  0
 33 14  1  0  0  0  0
 34 24  2  0  0  0  0
 34 32  1  0  0  0  0
 35 25  1  0  0  0  0
 36 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 22  1  0  0  0  0
 37 35  2  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 36  1  0  0  0  0
 41 17  1  0  0  0  0
 41 33  1  0  0  0  0
 42 16  1  0  0  0  0
 42 40  1  0  0  0  0
 43 18  1  0  0  0  0
 44 19  1  0  0  0  0
 45 20  1  0  0  0  0
 46 21  1  0  0  0  0
 47 23  1  0  0  0  0
 48 24  1  0  0  0  0
 49 25  1  0  0  0  0
 50 26  1  0  0  0  0
 51 27  1  0  0  0  0
 52 28  1  0  0  0  0
 53 29  1  0  0  0  0
 54 37  1  0  0  0  0
 55 38  1  0  0  0  0
 56 39  1  0  0  0  0
 57 40  1  0  0  0  0
 58 43  2  0  0  0  0
 59 44  2  0  0  0  0
 60 30  1  0  0  0  0
 60 41  1  0  0  0  0
 61 32  1  0  0  0  0
 61 42  1  0  0  0  0
 62 31  1  0  0  0  0
 62 43  1  0  0  0  0
 63 33  1  0  0  0  0
 63 44  1  0  0  0  0
M  END

HMDB0039462
     RDKit          3D
Epiafzelechin-(4beta->6)-epicatechin 3,3'-digallate
 97104  0  0  0  0  0  0  0  0999 V2000
   -6.8574   -2.2536    1.3505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8234   -2.6688    0.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1391   -1.9189   -0.7640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4931   -0.7052   -0.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1538   -0.6225   -0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5780    0.6344    0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1561    0.7066    0.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6803   -0.1906    1.3804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3117   -0.3447    1.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4236   -1.4899    1.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7982   -1.4941    1.6622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4940   -2.6865    1.7020 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5134   -0.2981    1.7366 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9473   -0.1763    1.7637 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6730    0.4308    2.8643 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2508    0.6591    4.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0173    0.2784    4.5603 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0963    1.3183    5.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3467    1.7128    4.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1638    2.3568    5.6047 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8022    1.4846    3.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9860    0.8480    2.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2876    0.5379    1.1722 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0689   -0.8212    0.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2526   -0.7881   -0.7317 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2950   -0.0457   -1.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5267   -0.0117   -2.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7230   -0.7295   -3.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9621   -0.6958   -4.9173 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7114   -1.4513   -2.9935 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4775   -1.4813   -1.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7527   -1.3566    1.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0207   -2.2663    2.2408 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7318    0.8900    1.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4468    2.0804    1.7695 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3697    0.8856    1.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4844    2.0784    1.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6387    2.1043    0.7188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3392    2.8299   -0.3216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4949    3.7824   -1.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5525    4.5158   -0.9897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6589    4.1087   -2.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9801    5.1602   -3.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2159    5.5162   -4.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5915    6.5957   -5.0204 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8913    4.7575   -4.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7236    5.0264   -5.6015 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2664    3.6645   -3.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3871    2.9374   -4.0355 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4618    3.3697   -2.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4085    1.7097    0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7799    1.6269   -0.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3336    0.4012   -0.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6667    0.2366   -0.8170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5111   -3.9231   -0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5209   -4.4225   -1.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2150   -5.5916   -1.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2481   -6.1218   -2.9837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8898   -6.2457   -0.6826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5786   -7.4174   -0.9643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8837   -5.7535    0.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5642   -6.4090    1.6329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1919   -4.5932    0.8200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5379   -1.4986   -0.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5746    0.4594   -0.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1268   -2.4474    1.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0850   -3.5892    1.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1444    0.6022    0.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2600   -0.1826    4.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6960    1.4738    6.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7730    1.7056    6.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8018    1.7957    3.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8773   -1.4537    1.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9112    0.5058   -0.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3258    0.5634   -3.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5896   -1.3876   -5.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0822   -2.0235   -3.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6285   -2.1103   -1.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2467   -1.9178    0.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5942   -3.0135    1.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9823    2.9487    1.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9952    2.0189    2.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0426    3.0337    1.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5429    2.5634    1.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8620    5.7903   -2.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0472    6.8761   -5.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5783    5.7635   -6.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7386    2.1506   -3.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7102    2.5394   -1.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0356    2.7016    0.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3888    2.5261   -0.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3365    0.9883   -0.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9811   -3.9065   -2.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7803   -5.6637   -3.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0726   -7.8953   -0.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5436   -6.0130    2.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1711   -4.1748    1.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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M  END


  Mrv0541 05061311102D          

 63 70  0  0  0  0            999 V2000
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 43 18  1  0  0  0  0
 44 19  1  0  0  0  0
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 49 25  1  0  0  0  0
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 63 33  1  0  0  0  0
 63 44  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039462

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1C(OC2=CC(O)=CC(O)=C2C1C1=C(O)C2=C(OC(C(C2)OC(=O)C2=CC(O)=C(O)C(O)=C2)C2=CC(OC(=O)C3=CC(O)=C(O)C(O)=C3)=C(O)C=C2)C=C1O)C1=CC=C(O)C=C1

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

> <INCHI_KEY>
IZXCBTVNQUYTED-UHFFFAOYSA-N

> <FORMULA>
C44H34O19

> <MOLECULAR_WEIGHT>
866.7294

> <EXACT_MASS>
866.169428906

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
84.89636770638737

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.06

> <JCHEM_LOGP>
6.708218988333333

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.352351292517733

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.77077645606642

> <JCHEM_PKA_STRONGEST_BASIC>
-4.35181791626134

> <JCHEM_POLAR_SURFACE_AREA>
334.05

> <JCHEM_REFRACTIVITY>
216.0565000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.63e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039462
     RDKit          3D
Epiafzelechin-(4beta->6)-epicatechin 3,3'-digallate
 97104  0  0  0  0  0  0  0  0999 V2000
   -6.8574   -2.2536    1.3505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8234   -2.6688    0.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1391   -1.9189   -0.7640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4931   -0.7052   -0.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1538   -0.6225   -0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5780    0.6344    0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1561    0.7066    0.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6803   -0.1906    1.3804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3117   -0.3447    1.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4236   -1.4899    1.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7982   -1.4941    1.6622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4940   -2.6865    1.7020 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5134   -0.2981    1.7366 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9473   -0.1763    1.7637 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6730    0.4308    2.8643 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2508    0.6591    4.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0173    0.2784    4.5603 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7318    0.8900    1.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4468    2.0804    1.7695 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3697    0.8856    1.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4844    2.0784    1.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6387    2.1043    0.7188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3392    2.8299   -0.3216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4949    3.7824   -1.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5525    4.5158   -0.9897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6589    4.1087   -2.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9801    5.1602   -3.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2159    5.5162   -4.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5915    6.5957   -5.0204 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8913    4.7575   -4.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7236    5.0264   -5.6015 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2664    3.6645   -3.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3871    2.9374   -4.0355 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4618    3.3697   -2.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4085    1.7097    0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7799    1.6269   -0.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3336    0.4012   -0.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6667    0.2366   -0.8170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5111   -3.9231   -0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5209   -4.4225   -1.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2150   -5.5916   -1.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2481   -6.1218   -2.9837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8898   -6.2457   -0.6826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5786   -7.4174   -0.9643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8837   -5.7535    0.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5642   -6.4090    1.6329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1919   -4.5932    0.8200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5379   -1.4986   -0.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5746    0.4594   -0.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1268   -2.4474    1.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0850   -3.5892    1.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1444    0.6022    0.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2600   -0.1826    4.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6960    1.4738    6.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7730    1.7056    6.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8018    1.7957    3.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8773   -1.4537    1.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9112    0.5058   -0.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3258    0.5634   -3.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5896   -1.3876   -5.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0822   -2.0235   -3.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6285   -2.1103   -1.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2467   -1.9178    0.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5942   -3.0135    1.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9823    2.9487    1.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9952    2.0189    2.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0426    3.0337    1.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5429    2.5634    1.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8620    5.7903   -2.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0472    6.8761   -5.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5783    5.7635   -6.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7386    2.1506   -3.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7102    2.5394   -1.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0356    2.7016    0.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3888    2.5261   -0.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3365    0.9883   -0.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9811   -3.9065   -2.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7803   -5.6637   -3.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0726   -7.8953   -0.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5436   -6.0130    2.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1711   -4.1748    1.8329 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
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 44 46  2  0
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 46 48  1  0
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 48 50  2  0
  6 51  2  0
 51 52  1  0
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 62 96  1  0
 63 97  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       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  13.090   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.671   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.667  13.860   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.671   6.930   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.004   4.620   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       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.334  13.090   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      16.004   6.160   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.002  -3.080   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  -4.620   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      13.337  -7.700   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       8.002  10.780   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       3.803   0.161   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       0.000  10.780   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       2.667  15.400   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      14.671   8.470   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      17.338   3.850   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       0.000  13.860   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      17.338   6.930   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       6.668  11.550   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       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       5.335   9.240   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
CONECT    1    4   16                                                       
CONECT    2    5   16                                                       
CONECT    3    6   17                                                       
CONECT    4    1   20                                                       
CONECT    5    2   20                                                       
CONECT    6    3   23                                                       
CONECT    7   18   26                                                       
CONECT    8   18   27                                                       
CONECT    9   19   28                                                       
CONECT   10   19   29                                                       
CONECT   11   17   31                                                       
CONECT   12   21   24                                                       
CONECT   13   21   32                                                       
CONECT   14   22   33                                                       
CONECT   15   25   30                                                       
CONECT   16    1    2   42                                                  
CONECT   17    3   11   41                                                  
CONECT   18    7    8   43                                                  
CONECT   19    9   10   44                                                  
CONECT   20    4    5   45                                                  
CONECT   21   12   13   46                                                  
CONECT   22   14   30   37                                                  
CONECT   23    6   31   47                                                  
CONECT   24   12   34   48                                                  
CONECT   25   15   35   49                                                  
CONECT   26    7   38   50                                                  
CONECT   27    8   38   51                                                  
CONECT   28    9   39   52                                                  
CONECT   29   10   39   53                                                  
CONECT   30   15   22   60                                                  
CONECT   31   11   23   62                                                  
CONECT   32   13   34   61                                                  
CONECT   33   14   41   63                                                  
CONECT   34   24   32   36                                                  
CONECT   35   25   36   37                                                  
CONECT   36   34   35   40                                                  
CONECT   37   22   35   54                                                  
CONECT   38   26   27   55                                                  
CONECT   39   28   29   56                                                  
CONECT   40   36   42   57                                                  
CONECT   41   17   33   60                                                  
CONECT   42   16   40   61                                                  
CONECT   43   18   58   62                                                  
CONECT   44   19   59   63                                                  
CONECT   45   20                                                            
CONECT   46   21                                                            
CONECT   47   23                                                            
CONECT   48   24                                                            
CONECT   49   25                                                            
CONECT   50   26                                                            
CONECT   51   27                                                            
CONECT   52   28                                                            
CONECT   53   29                                                            
CONECT   54   37                                                            
CONECT   55   38                                                            
CONECT   56   39                                                            
CONECT   57   40                                                            
CONECT   58   43                                                            
CONECT   59   44                                                            
CONECT   60   30   41                                                       
CONECT   61   32   42                                                       
CONECT   62   31   43                                                       
CONECT   63   33   44                                                       
MASTER        0    0    0    0    0    0    0    0   63    0  140    0
END

COMPND    HMDB0039462
HETATM    1  O1  UNL     1      -6.857  -2.254   1.350  1.00  0.00           O  
HETATM    2  C1  UNL     1      -6.823  -2.669   0.165  1.00  0.00           C  
HETATM    3  O2  UNL     1      -6.139  -1.919  -0.764  1.00  0.00           O  
HETATM    4  C2  UNL     1      -5.493  -0.705  -0.469  1.00  0.00           C  
HETATM    5  C3  UNL     1      -4.154  -0.622  -0.169  1.00  0.00           C  
HETATM    6  C4  UNL     1      -3.578   0.634   0.111  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.156   0.707   0.408  1.00  0.00           C  
HETATM    8  O3  UNL     1      -1.680  -0.191   1.380  1.00  0.00           O  
HETATM    9  C6  UNL     1      -0.312  -0.345   1.507  1.00  0.00           C  
HETATM   10  C7  UNL     1       0.424  -1.490   1.551  1.00  0.00           C  
HETATM   11  C8  UNL     1       1.798  -1.494   1.662  1.00  0.00           C  
HETATM   12  O4  UNL     1       2.494  -2.687   1.702  1.00  0.00           O  
HETATM   13  C9  UNL     1       2.513  -0.298   1.737  1.00  0.00           C  
HETATM   14  C10 UNL     1       3.947  -0.176   1.764  1.00  0.00           C  
HETATM   15  C11 UNL     1       4.673   0.431   2.864  1.00  0.00           C  
HETATM   16  C12 UNL     1       4.251   0.659   4.117  1.00  0.00           C  
HETATM   17  O5  UNL     1       3.017   0.278   4.560  1.00  0.00           O  
HETATM   18  C13 UNL     1       5.096   1.318   5.060  1.00  0.00           C  
HETATM   19  C14 UNL     1       6.347   1.713   4.668  1.00  0.00           C  
HETATM   20  O6  UNL     1       7.164   2.357   5.605  1.00  0.00           O  
HETATM   21  C15 UNL     1       6.802   1.485   3.386  1.00  0.00           C  
HETATM   22  C16 UNL     1       5.986   0.848   2.480  1.00  0.00           C  
HETATM   23  O7  UNL     1       6.288   0.538   1.172  1.00  0.00           O  
HETATM   24  C17 UNL     1       6.069  -0.821   0.714  1.00  0.00           C  
HETATM   25  C18 UNL     1       6.253  -0.788  -0.732  1.00  0.00           C  
HETATM   26  C19 UNL     1       7.295  -0.046  -1.319  1.00  0.00           C  
HETATM   27  C20 UNL     1       7.527  -0.012  -2.658  1.00  0.00           C  
HETATM   28  C21 UNL     1       6.723  -0.729  -3.542  1.00  0.00           C  
HETATM   29  O8  UNL     1       6.962  -0.696  -4.917  1.00  0.00           O  
HETATM   30  C22 UNL     1       5.711  -1.451  -2.993  1.00  0.00           C  
HETATM   31  C23 UNL     1       5.477  -1.481  -1.614  1.00  0.00           C  
HETATM   32  C24 UNL     1       4.753  -1.357   1.204  1.00  0.00           C  
HETATM   33  O9  UNL     1       5.021  -2.266   2.241  1.00  0.00           O  
HETATM   34  C25 UNL     1       1.732   0.890   1.695  1.00  0.00           C  
HETATM   35  O10 UNL     1       2.447   2.080   1.770  1.00  0.00           O  
HETATM   36  C26 UNL     1       0.370   0.886   1.588  1.00  0.00           C  
HETATM   37  C27 UNL     1      -0.484   2.078   1.687  1.00  0.00           C  
HETATM   38  C28 UNL     1      -1.639   2.104   0.719  1.00  0.00           C  
HETATM   39  O11 UNL     1      -1.339   2.830  -0.322  1.00  0.00           O  
HETATM   40  C29 UNL     1      -1.495   3.782  -1.198  1.00  0.00           C  
HETATM   41  O12 UNL     1      -2.553   4.516  -0.990  1.00  0.00           O  
HETATM   42  C30 UNL     1      -0.659   4.109  -2.339  1.00  0.00           C  
HETATM   43  C31 UNL     1      -0.980   5.160  -3.139  1.00  0.00           C  
HETATM   44  C32 UNL     1      -0.216   5.516  -4.249  1.00  0.00           C  
HETATM   45  O13 UNL     1      -0.592   6.596  -5.020  1.00  0.00           O  
HETATM   46  C33 UNL     1       0.891   4.757  -4.515  1.00  0.00           C  
HETATM   47  O14 UNL     1       1.724   5.026  -5.602  1.00  0.00           O  
HETATM   48  C34 UNL     1       1.266   3.664  -3.724  1.00  0.00           C  
HETATM   49  O15 UNL     1       2.387   2.937  -4.036  1.00  0.00           O  
HETATM   50  C35 UNL     1       0.462   3.370  -2.639  1.00  0.00           C  
HETATM   51  C36 UNL     1      -4.408   1.710   0.066  1.00  0.00           C  
HETATM   52  C37 UNL     1      -5.780   1.627  -0.239  1.00  0.00           C  
HETATM   53  C38 UNL     1      -6.334   0.401  -0.511  1.00  0.00           C  
HETATM   54  O16 UNL     1      -7.667   0.237  -0.817  1.00  0.00           O  
HETATM   55  C39 UNL     1      -7.511  -3.923  -0.192  1.00  0.00           C  
HETATM   56  C40 UNL     1      -7.521  -4.422  -1.458  1.00  0.00           C  
HETATM   57  C41 UNL     1      -8.215  -5.592  -1.711  1.00  0.00           C  
HETATM   58  O17 UNL     1      -8.248  -6.122  -2.984  1.00  0.00           O  
HETATM   59  C42 UNL     1      -8.890  -6.246  -0.683  1.00  0.00           C  
HETATM   60  O18 UNL     1      -9.579  -7.417  -0.964  1.00  0.00           O  
HETATM   61  C43 UNL     1      -8.884  -5.753   0.588  1.00  0.00           C  
HETATM   62  O19 UNL     1      -9.564  -6.409   1.633  1.00  0.00           O  
HETATM   63  C44 UNL     1      -8.192  -4.593   0.820  1.00  0.00           C  
HETATM   64  H1  UNL     1      -3.538  -1.499  -0.143  1.00  0.00           H  
HETATM   65  H2  UNL     1      -1.575   0.459  -0.564  1.00  0.00           H  
HETATM   66  H3  UNL     1      -0.127  -2.447   1.500  1.00  0.00           H  
HETATM   67  H4  UNL     1       2.085  -3.589   1.656  1.00  0.00           H  
HETATM   68  H5  UNL     1       4.144   0.602   0.874  1.00  0.00           H  
HETATM   69  H6  UNL     1       2.260  -0.183   4.158  1.00  0.00           H  
HETATM   70  H7  UNL     1       4.696   1.474   6.063  1.00  0.00           H  
HETATM   71  H8  UNL     1       7.773   1.706   6.135  1.00  0.00           H  
HETATM   72  H9  UNL     1       7.802   1.796   3.060  1.00  0.00           H  
HETATM   73  H10 UNL     1       6.877  -1.454   1.181  1.00  0.00           H  
HETATM   74  H11 UNL     1       7.911   0.506  -0.597  1.00  0.00           H  
HETATM   75  H12 UNL     1       8.326   0.563  -3.072  1.00  0.00           H  
HETATM   76  H13 UNL     1       7.590  -1.388  -5.335  1.00  0.00           H  
HETATM   77  H14 UNL     1       5.082  -2.024  -3.688  1.00  0.00           H  
HETATM   78  H15 UNL     1       4.628  -2.110  -1.346  1.00  0.00           H  
HETATM   79  H16 UNL     1       4.247  -1.918   0.436  1.00  0.00           H  
HETATM   80  H17 UNL     1       5.594  -3.013   1.913  1.00  0.00           H  
HETATM   81  H18 UNL     1       1.982   2.949   1.737  1.00  0.00           H  
HETATM   82  H19 UNL     1      -0.995   2.019   2.718  1.00  0.00           H  
HETATM   83  H20 UNL     1       0.043   3.034   1.740  1.00  0.00           H  
HETATM   84  H21 UNL     1      -2.543   2.563   1.274  1.00  0.00           H  
HETATM   85  H22 UNL     1      -1.862   5.790  -2.966  1.00  0.00           H  
HETATM   86  H23 UNL     1      -0.047   6.876  -5.815  1.00  0.00           H  
HETATM   87  H24 UNL     1       1.578   5.763  -6.247  1.00  0.00           H  
HETATM   88  H25 UNL     1       2.739   2.151  -3.538  1.00  0.00           H  
HETATM   89  H26 UNL     1       0.710   2.539  -1.995  1.00  0.00           H  
HETATM   90  H27 UNL     1      -4.036   2.702   0.262  1.00  0.00           H  
HETATM   91  H28 UNL     1      -6.389   2.526  -0.255  1.00  0.00           H  
HETATM   92  H29 UNL     1      -8.336   0.988  -0.868  1.00  0.00           H  
HETATM   93  H30 UNL     1      -6.981  -3.906  -2.256  1.00  0.00           H  
HETATM   94  H31 UNL     1      -7.780  -5.664  -3.745  1.00  0.00           H  
HETATM   95  H32 UNL     1     -10.073  -7.895  -0.227  1.00  0.00           H  
HETATM   96  H33 UNL     1      -9.544  -6.013   2.570  1.00  0.00           H  
HETATM   97  H34 UNL     1      -8.171  -4.175   1.833  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   55
CONECT    3    4
CONECT    4    5    5   53
CONECT    5    6   64
CONECT    6    7   51   51
CONECT    7    8   38   65
CONECT    8    9
CONECT    9   10   10   36
CONECT   10   11   66
CONECT   11   12   13   13
CONECT   12   67
CONECT   13   14   34
CONECT   14   15   32   68
CONECT   15   16   16   22
CONECT   16   17   18
CONECT   17   69
CONECT   18   19   19   70
CONECT   19   20   21
CONECT   20   71
CONECT   21   22   22   72
CONECT   22   23
CONECT   23   24
CONECT   24   25   32   73
CONECT   25   26   26   31
CONECT   26   27   74
CONECT   27   28   28   75
CONECT   28   29   30
CONECT   29   76
CONECT   30   31   31   77
CONECT   31   78
CONECT   32   33   79
CONECT   33   80
CONECT   34   35   36   36
CONECT   35   81
CONECT   36   37
CONECT   37   38   82   83
CONECT   38   39   84
CONECT   39   40
CONECT   40   41   41   42
CONECT   42   43   43   50
CONECT   43   44   85
CONECT   44   45   46   46
CONECT   45   86
CONECT   46   47   48
CONECT   47   87
CONECT   48   49   50   50
CONECT   49   88
CONECT   50   89
CONECT   51   52   90
CONECT   52   53   53   91
CONECT   53   54
CONECT   54   92
CONECT   55   56   56   63
CONECT   56   57   93
CONECT   57   58   59   59
CONECT   58   94
CONECT   59   60   61
CONECT   60   95
CONECT   61   62   63   63
CONECT   62   96
CONECT   63   97
END

HMDB0039462
     RDKit          3D
Epiafzelechin-(4beta->6)-epicatechin 3,3'-digallate
 97104  0  0  0  0  0  0  0  0999 V2000
   -6.8574   -2.2536    1.3505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8234   -2.6688    0.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1391   -1.9189   -0.7640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4931   -0.7052   -0.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1538   -0.6225   -0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5780    0.6344    0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1561    0.7066    0.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6803   -0.1906    1.3804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3117   -0.3447    1.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4236   -1.4899    1.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7982   -1.4941    1.6622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4940   -2.6865    1.7020 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5134   -0.2981    1.7366 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9473   -0.1763    1.7637 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6730    0.4308    2.8643 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2508    0.6591    4.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0173    0.2784    4.5603 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0963    1.3183    5.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3467    1.7128    4.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1638    2.3568    5.6047 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8022    1.4846    3.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9860    0.8480    2.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2876    0.5379    1.1722 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0689   -0.8212    0.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2526   -0.7881   -0.7317 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2950   -0.0457   -1.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5267   -0.0117   -2.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7230   -0.7295   -3.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9621   -0.6958   -4.9173 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7114   -1.4513   -2.9935 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4775   -1.4813   -1.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7527   -1.3566    1.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0207   -2.2663    2.2408 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7318    0.8900    1.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4468    2.0804    1.7695 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3697    0.8856    1.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4844    2.0784    1.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6387    2.1043    0.7188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3392    2.8299   -0.3216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4949    3.7824   -1.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5525    4.5158   -0.9897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6589    4.1087   -2.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9801    5.1602   -3.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2159    5.5162   -4.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5915    6.5957   -5.0204 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8913    4.7575   -4.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7236    5.0264   -5.6015 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2664    3.6645   -3.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3871    2.9374   -4.0355 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4618    3.3697   -2.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4085    1.7097    0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7799    1.6269   -0.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3336    0.4012   -0.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6667    0.2366   -0.8170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5111   -3.9231   -0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5209   -4.4225   -1.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2150   -5.5916   -1.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2481   -6.1218   -2.9837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8898   -6.2457   -0.6826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5786   -7.4174   -0.9643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8837   -5.7535    0.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5642   -6.4090    1.6329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1919   -4.5932    0.8200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5379   -1.4986   -0.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5746    0.4594   -0.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1268   -2.4474    1.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0850   -3.5892    1.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1444    0.6022    0.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2600   -0.1826    4.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6960    1.4738    6.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7730    1.7056    6.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8018    1.7957    3.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8773   -1.4537    1.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9112    0.5058   -0.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3258    0.5634   -3.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5896   -1.3876   -5.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0822   -2.0235   -3.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6285   -2.1103   -1.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2467   -1.9178    0.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5942   -3.0135    1.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9823    2.9487    1.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9952    2.0189    2.7176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0426    3.0337    1.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5429    2.5634    1.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8620    5.7903   -2.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0472    6.8761   -5.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5783    5.7635   -6.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7386    2.1506   -3.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7102    2.5394   -1.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0356    2.7016    0.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3888    2.5261   -0.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3365    0.9883   -0.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9811   -3.9065   -2.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7803   -5.6637   -3.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0726   -7.8953   -0.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5436   -6.0130    2.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1711   -4.1748    1.8329 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 24 32  1  0
 32 33  1  0
 13 34  1  0
 34 35  1  0
 34 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 44 46  2  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 48 50  2  0
  6 51  2  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
  2 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 57 59  2  0
 59 60  1  0
 59 61  1  0
 61 62  1  0
 61 63  2  0
 53  4  1  0
 63 55  1  0
 38  7  1  0
 50 42  1  0
 36  9  1  0
 32 14  1  0
 22 15  1  0
 31 25  1  0
  5 64  1  0
  7 65  1  0
 10 66  1  0
 12 67  1  0
 14 68  1  0
 17 69  1  0
 18 70  1  0
 20 71  1  0
 21 72  1  0
 24 73  1  0
 26 74  1  0
 27 75  1  0
 29 76  1  0
 30 77  1  0
 31 78  1  0
 32 79  1  0
 33 80  1  0
 35 81  1  0
 37 82  1  0
 37 83  1  0
 38 84  1  0
 43 85  1  0
 45 86  1  0
 47 87  1  0
 49 88  1  0
 50 89  1  0
 51 90  1  0
 52 91  1  0
 54 92  1  0
 56 93  1  0
 58 94  1  0
 60 95  1  0
 62 96  1  0
 63 97  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Epiafzelechin-(4b->6)-epicatechin 3,3'-digallate	Generator
Epiafzelechin-(4b->6)-epicatechin 3,3'-digallic acid	Generator
Epiafzelechin-(4beta->6)-epicatechin 3,3'-digallic acid	Generator
Epiafzelechin-(4β->6)-epicatechin 3,3'-digallate	Generator
Epiafzelechin-(4β->6)-epicatechin 3,3'-digallic acid	Generator
5-{5,7-dihydroxy-6-[3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl}-2-hydroxyphenyl 3,4,5-trihydroxybenzoic acid	Generator

Chemical Formula

C₄₄H₃₄O₁₉

Average Molecular Weight

866.7294

Monoisotopic Molecular Weight

866.169428906

IUPAC Name

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

Traditional Name

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

CAS Registry Number

252185-32-3

SMILES

OC1C(OC2=CC(O)=CC(O)=C2C1C1=C(O)C2=C(OC(C(C2)OC(=O)C2=CC(O)=C(O)C(O)=C2)C2=CC(OC(=O)C3=CC(O)=C(O)C(O)=C3)=C(O)C=C2)C=C1O)C1=CC=C(O)C=C1

InChI Identifier

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

InChI Key

IZXCBTVNQUYTED-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acyl thioesters. These are thioester derivatives of a fatty acid with the general formula RC(=O)SR', where R is the fatty acyl chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

Fatty acyl thioesters

Alternative Parents

Substituents

Fatty acyl thioester
Carbothioic s-ester
Thiocarboxylic acid ester
Sulfenyl compound
Thiocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0039462)

Cellular substructure

Membrane (HMDB: HMDB0039462)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039462)

Source

Exogenous

Food

Food (HMDB: HMDB0039462)

Tea

Endogenous

Plant

Plant (HMDB: HMDB0039462)

Not Available

Nutrient (HMDB: HMDB0039462)

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	0.046 g/L	ALOGPS
logP	4.06	ALOGPS
logP	6.71	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	7.77	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	334.05 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	216.06 m³·mol⁻¹	ChemAxon
Polarizability	84.9 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]+	277.601	30932474
DeepCCS	[M-H]-	275.706	30932474
DeepCCS	[M-2H]-	309.637	30932474
DeepCCS	[M+Na]+	283.657	30932474
AllCCS	[M+H]+	280.1	32859911
AllCCS	[M+H-H2O]+	280.1	32859911
AllCCS	[M+NH4]+	280.1	32859911
AllCCS	[M+Na]+	280.1	32859911
AllCCS	[M-H]-	263.8	32859911
AllCCS	[M+Na-2H]-	267.8	32859911
AllCCS	[M+HCOO]-	272.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Epiafzelechin-(4beta->6)-epicatechin 3,3'-digallate	OC1C(OC2=CC(O)=CC(O)=C2C1C1=C(O)C2=C(OC(C(C2)OC(=O)C2=CC(O)=C(O)C(O)=C2)C2=CC(OC(=O)C3=CC(O)=C(O)C(O)=C3)=C(O)C=C2)C=C1O)C1=CC=C(O)C=C1	10332.3	Standard polar	33892256
Epiafzelechin-(4beta->6)-epicatechin 3,3'-digallate	OC1C(OC2=CC(O)=CC(O)=C2C1C1=C(O)C2=C(OC(C(C2)OC(=O)C2=CC(O)=C(O)C(O)=C2)C2=CC(OC(=O)C3=CC(O)=C(O)C(O)=C3)=C(O)C=C2)C=C1O)C1=CC=C(O)C=C1	6559.6	Standard non polar	33892256
Epiafzelechin-(4beta->6)-epicatechin 3,3'-digallate	OC1C(OC2=CC(O)=CC(O)=C2C1C1=C(O)C2=C(OC(C(C2)OC(=O)C2=CC(O)=C(O)C(O)=C2)C2=CC(OC(=O)C3=CC(O)=C(O)C(O)=C3)=C(O)C=C2)C=C1O)C1=CC=C(O)C=C1	8644.6	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-(4beta->6)-epicatechin 3,3'-digallate 10V, Positive-QTOF	splash10-0292-0533915380-a879ca7e4aa5d8450bf4	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epiafzelechin-(4beta->6)-epicatechin 3,3'-digallate 20V, Positive-QTOF	splash10-0k9f-0896110220-424609fa4f9713ef61fa	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epiafzelechin-(4beta->6)-epicatechin 3,3'-digallate 40V, Positive-QTOF	splash10-0pbc-0792000100-299322bf48d85e75e997	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epiafzelechin-(4beta->6)-epicatechin 3,3'-digallate 10V, Negative-QTOF	splash10-014i-0400000290-c40061003863d1c12d80	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epiafzelechin-(4beta->6)-epicatechin 3,3'-digallate 20V, Negative-QTOF	splash10-0600-0920511220-20cc3d0d4bf451613a44	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epiafzelechin-(4beta->6)-epicatechin 3,3'-digallate 40V, Negative-QTOF	splash10-00vi-0930000000-d6ef0a9ca7a938759a94	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epiafzelechin-(4beta->6)-epicatechin 3,3'-digallate 10V, Negative-QTOF	splash10-014j-0200006390-d562d09c85272c056682	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epiafzelechin-(4beta->6)-epicatechin 3,3'-digallate 20V, Negative-QTOF	splash10-00kb-0920015460-e21c197a28ee0c052e29	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epiafzelechin-(4beta->6)-epicatechin 3,3'-digallate 40V, Negative-QTOF	splash10-0570-2810410590-2b4bfcab35aa906d1c1b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epiafzelechin-(4beta->6)-epicatechin 3,3'-digallate 10V, Positive-QTOF	splash10-00kb-0200006390-3471e033f1b3dd78d86b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epiafzelechin-(4beta->6)-epicatechin 3,3'-digallate 20V, Positive-QTOF	splash10-0hfy-0911242580-b596d317cee96ffbb6cf	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epiafzelechin-(4beta->6)-epicatechin 3,3'-digallate 40V, Positive-QTOF	splash10-1000-2910142450-0773b84ee00d0b31996e	2021-09-23	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

FDB019065

KNApSAcK ID

Not Available

Chemspider ID

35014807

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752654

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-(4beta->6)-epicatechin 3,3'-digallate (HMDB0039462)

MOL for HMDB0039462 (Epiafzelechin-(4beta->6)-epicatechin 3,3'-digallate)

3D MOL for HMDB0039462 (Epiafzelechin-(4beta->6)-epicatechin 3,3'-digallate)

3D SDF for HMDB0039462 (Epiafzelechin-(4beta->6)-epicatechin 3,3'-digallate)

3D-SDF for HMDB0039462 (Epiafzelechin-(4beta->6)-epicatechin 3,3'-digallate)

PDB for HMDB0039462 (Epiafzelechin-(4beta->6)-epicatechin 3,3'-digallate)

3D PDB for HMDB0039462 (Epiafzelechin-(4beta->6)-epicatechin 3,3'-digallate)

SMILES for HMDB0039462 (Epiafzelechin-(4beta->6)-epicatechin 3,3'-digallate)

INCHI for HMDB0039462 (Epiafzelechin-(4beta->6)-epicatechin 3,3'-digallate)

Structure for HMDB0039462 (Epiafzelechin-(4beta->6)-epicatechin 3,3'-digallate)

3D Structure for HMDB0039462 (Epiafzelechin-(4beta->6)-epicatechin 3,3'-digallate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra