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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:38:59 UTC

Update Date

2022-03-07 02:57:10 UTC

HMDB ID

HMDB0041730

Secondary Accession Numbers

HMDB41730

Metabolite Identification

Common Name

(-)-Epigallocatechin 3-gallate 7-glucoside 4"-glucuronide

Description

(-)-Epigallocatechin 3-gallate 7-glucoside 4"-glucuronide belongs to the class of organic compounds known as catechin gallates. These are organic compounds containing a gallate moiety glycosidically linked to a catechin. Based on a literature review very few articles have been published on (-)-Epigallocatechin 3-gallate 7-glucoside 4"-glucuronide.

Structure

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


  Mrv0541 02271201322D          

 56 61  0  0  0  0            999 V2000
    2.8578    2.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    2.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    0.7937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -1.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.7937    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0001   -0.0313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -0.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    0.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    1.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -0.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -1.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -2.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -1.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -2.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -1.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.7937    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7158   -0.0313    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2869   -0.0313    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2869    0.7937    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4303   -0.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4303    1.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.7937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -4.1563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -4.9813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5723   -5.3938    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868   -4.9813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -4.1563    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5723   -3.7438    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -3.7438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -6.2188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.2188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  2  0  0  0  0
 25 33  1  0  0  0  0
 26 27  2  0  0  0  0
 26 31  1  0  0  0  0
 27 28  1  0  0  0  0
 27 32  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 14  5  1  6  0  0  0
 15 10  1  6  0  0  0
 39 24  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 34 39  1  0  0  0  0
 38 40  1  6  0  0  0
 37 41  1  1  0  0  0
 36 42  1  6  0  0  0
 35 43  1  1  0  0  0
 43 44  1  0  0  0  0
 50 31  1  1  0  0  0
 45 46  1  0  0  0  0
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 47 48  1  0  0  0  0
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 49 51  1  6  0  0  0
 48 52  1  1  0  0  0
 47 53  1  6  0  0  0
 46 54  1  1  0  0  0
 54 55  1  0  0  0  0
 54 56  2  0  0  0  0
M  END

HMDB0041730
     RDKit          3D
(-)-Epigallocatechin 3-gallate 7-glucoside 4"-glucuronide
 92 97  0  0  0  0  0  0  0  0999 V2000
    1.6312   -2.4821   -3.1221 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6366   -1.7487   -2.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4471   -1.3148   -1.6040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8393   -1.6309   -2.1461 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6302   -0.4557   -2.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8064   -0.1362   -1.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6055    0.9082   -2.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704    1.6333   -3.2557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7412    1.2571   -1.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1116    0.5736   -0.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2035    0.8441    0.5586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1599    1.8539    0.3983 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2407    2.7043    1.4695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4263    3.3120    1.7199 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.1598    2.7920    2.9495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3654    2.9814    4.1017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3547    3.5000    0.5549 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.0405    4.6984   -0.1337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3673    2.3894   -0.4470 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.6777    1.9840   -0.7162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5108    1.2647    0.0227 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2410    0.4492   -1.1064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2756   -0.4967    0.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1657   -0.8309   -0.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3333   -1.8966   -0.2528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5449   -2.5677   -1.1837 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4920   -3.3265   -0.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2375   -2.7516    0.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2179   -3.4574    1.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9131   -2.7948    2.3007 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4838   -4.7702    0.9490 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2221   -4.6386   -0.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4470    0.4048    0.6153 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3598   -0.8552    1.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2231   -1.0746    2.2959 O   0  0  0  0  0  0  0  0  0  0  0  0
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 21 71  1  1
 22 72  1  0
 23 73  1  0
 26 74  1  6
 28 75  1  0
 30 76  1  0
 32 77  1  0
 34 78  1  0
 35 79  1  0
 37 80  1  0
 39 81  1  0
 42 82  1  6
 44 83  1  6
 47 84  1  0
 48 85  1  1
 49 86  1  0
 50 87  1  6
 51 88  1  0
 52 89  1  1
 53 90  1  0
 55 91  1  0
 56 92  1  0
M  END


  Mrv0541 02271201322D          

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    2.8578    2.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434    1.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    0.7937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7144   -0.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5723   -2.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0013    1.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7158   -0.0313    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2869   -0.0313    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2869    0.7937    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -5.0013   -1.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4303   -0.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4303    1.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8578   -4.1563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5723   -5.3938    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868   -4.9813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -4.1563    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5723   -3.7438    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -3.7438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5723   -6.2188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.2188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 29  1  0  0  0  0
 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  2  0  0  0  0
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 26 27  2  0  0  0  0
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 27 28  1  0  0  0  0
 27 32  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 14  5  1  6  0  0  0
 15 10  1  6  0  0  0
 39 24  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 34 39  1  0  0  0  0
 38 40  1  6  0  0  0
 37 41  1  1  0  0  0
 36 42  1  6  0  0  0
 35 43  1  1  0  0  0
 43 44  1  0  0  0  0
 50 31  1  1  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 45 50  1  0  0  0  0
 49 51  1  6  0  0  0
 48 52  1  1  0  0  0
 47 53  1  6  0  0  0
 46 54  1  1  0  0  0
 54 55  1  0  0  0  0
 54 56  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041730

> <DATABASE_NAME>
hmdb

> <SMILES>
OC[C@H]1O[C@@H](OC2=CC(O)=C3C[C@@H](OC(=O)C4=CC(O)=C(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)C(O)=C4)[C@H](OC3=C2)C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C34H36O22/c35-8-20-22(42)23(43)26(46)33(54-20)51-11-5-13(36)12-7-19(28(52-18(12)6-11)9-1-14(37)21(41)15(38)2-9)53-32(50)10-3-16(39)29(17(40)4-10)55-34-27(47)24(44)25(45)30(56-34)31(48)49/h1-6,19-20,22-28,30,33-47H,7-8H2,(H,48,49)/t19-,20-,22-,23+,24+,25+,26-,27-,28-,30+,33-,34-/m1/s1

> <INCHI_KEY>
MEJVQGMMZHEGNA-GIVLKYJESA-N

> <FORMULA>
C34H36O22

> <MOLECULAR_WEIGHT>
796.6364

> <EXACT_MASS>
796.169822836

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
74.23405472047564

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-6-[2,6-dihydroxy-4-({[(2R,3R)-5-hydroxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl]oxy}carbonyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.86

> <JCHEM_LOGP>
-1.1397160713333334

> <ALOGPS_LOGS>
-2.55

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.570375500590707

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.72702369847297

> <JCHEM_PKA_STRONGEST_BASIC>
-4.374283806703644

> <JCHEM_POLAR_SURFACE_AREA>
372.74000000000007

> <JCHEM_REFRACTIVITY>
175.90150000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-6-[2,6-dihydroxy-4-({[(2R,3R)-5-hydroxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl]oxy}carbonyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041730
     RDKit          3D
(-)-Epigallocatechin 3-gallate 7-glucoside 4"-glucuronide
 92 97  0  0  0  0  0  0  0  0999 V2000
    1.6312   -2.4821   -3.1221 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6366   -1.7487   -2.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4471   -1.3148   -1.6040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8393   -1.6309   -2.1461 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6302   -0.4557   -2.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8064   -0.1362   -1.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6055    0.9082   -2.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704    1.6333   -3.2557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7412    1.2571   -1.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1116    0.5736   -0.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2035    0.8441    0.5586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1599    1.8539    0.3983 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2407    2.7043    1.4695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4263    3.3120    1.7199 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.1598    2.7920    2.9495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3654    2.9814    4.1017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3547    3.5000    0.5549 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.0405    4.6984   -0.1337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3673    2.3894   -0.4470 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.6777    1.9840   -0.7162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5108    1.2647    0.0227 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2410    0.4492   -1.1064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2756   -0.4967    0.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1657   -0.8309   -0.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3333   -1.8966   -0.2528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5449   -2.5677   -1.1837 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4920   -3.3265   -0.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2375   -2.7516    0.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2179   -3.4574    1.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9131   -2.7948    2.3007 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4838   -4.7702    0.9490 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4702   -5.4436    1.6600 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7559   -5.3461   -0.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0537   -6.6743   -0.3707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2221   -4.6386   -0.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8807   -1.3457   -1.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8603   -0.5243   -0.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0409   -0.1643    0.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0320    0.6671    1.4057 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2826   -0.5980   -0.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4573   -0.2254    0.4767 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2154    0.9206    0.1202 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4598    0.5456   -0.3113 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4470    0.4048    0.6153 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3598   -0.8552    1.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2231   -1.0746    2.2959 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000   -1.8083    1.1833 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5681    1.5594    1.5858 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8784    2.0379    1.6387 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5774    2.6257    1.2002 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6394    3.6702    2.0988 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2067    1.9522    1.2227 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1919    2.8947    1.0427 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2771   -1.4222   -1.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5042   -1.8882   -1.7592 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1036   -1.7863   -1.8955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6282   -2.2620   -3.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9985    0.4759   -2.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9980   -0.5520   -3.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8751    2.4018   -3.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3572    2.0903   -1.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8772    2.4803   -0.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1545    4.3820    2.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2612    1.7087    2.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0889    3.3415    3.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7125    3.7066    4.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4201    3.6260    0.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4832    4.6205   -1.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9709    2.7330   -1.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9812    2.1849   -1.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9511    0.6153    0.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5558   -0.2074   -0.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5269   -1.0586    1.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1738   -3.2749   -1.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0034   -1.7210    0.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6234   -3.2542    2.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7335   -6.3924    1.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5452   -7.1310   -1.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7770   -5.1275   -1.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8978   -0.1549    0.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1677    1.0121    1.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7234    1.4313   -0.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4154    0.3571    0.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5897   -2.7752    1.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3008    1.2145    2.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9174    3.0116    1.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7813    2.9486    0.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8978    4.2936    1.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0800    1.5029    2.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7366    2.7245    0.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5367   -2.4876   -2.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1739   -2.4321   -2.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 10 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  2  0
  2 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 44 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 40 54  1  0
 54 55  1  0
 54 56  2  0
 26  4  1  0
 35 27  1  0
 56 36  1  0
 24  6  1  0
 52 42  1  0
 21 12  1  0
  4 57  1  6
  5 58  1  0
  5 59  1  0
  8 60  1  0
  9 61  1  0
 12 62  1  6
 14 63  1  1
 15 64  1  0
 15 65  1  0
 16 66  1  0
 17 67  1  1
 18 68  1  0
 19 69  1  6
 20 70  1  0
 21 71  1  1
 22 72  1  0
 23 73  1  0
 26 74  1  6
 28 75  1  0
 30 76  1  0
 32 77  1  0
 34 78  1  0
 35 79  1  0
 37 80  1  0
 39 81  1  0
 42 82  1  6
 44 83  1  6
 47 84  1  0
 48 85  1  1
 49 86  1  0
 50 87  1  6
 51 88  1  0
 52 89  1  1
 53 90  1  0
 55 91  1  0
 56 92  1  0
M  END

HEADER    PROTEIN                                 27-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-FEB-12         0                                  
HETATM    1  O   UNK     0       5.335   4.562   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       4.001   3.792   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   4.562   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   3.792   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   2.252   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.482   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001   2.252   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       5.335   1.482   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       2.667   6.102   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       1.334  -0.828   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.334  -2.368   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.000  -3.138   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -1.334   2.252   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.000   1.482   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.000  -0.058   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334  -0.828   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.667  -0.058   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.667   1.482   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.001   2.252   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.335   1.482   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.335  -0.058   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.001  -0.828   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.001  -2.368   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -6.668   2.252   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.001  -5.448   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.335  -4.678   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.335  -3.138   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.001  -2.368   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.667  -3.138   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.667  -4.678   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       6.668  -5.448   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       6.668  -2.368   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       4.001  -6.988   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -9.336   2.252   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0     -10.669   1.482   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -10.669  -0.058   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -9.336  -0.828   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -8.002  -0.058   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -8.002   1.482   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -6.668  -0.828   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -9.336  -2.368   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0     -12.003  -0.828   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0     -12.003   2.252   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0     -13.337   1.482   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       5.335  -7.758   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       5.335  -9.298   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.668 -10.068   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.002  -9.298   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       8.002  -7.758   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       6.668  -6.988   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       9.336  -6.988   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       9.336 -10.068   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       6.668 -11.608   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       4.001 -10.068   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       4.001 -11.608   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       2.667  -9.298   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   14                                                  
CONECT    6    5    7                                                       
CONECT    7    2    6    8                                                  
CONECT    8    7                                                            
CONECT    9    3                                                            
CONECT   10   11   15                                                       
CONECT   11   10   12   29                                                  
CONECT   12   11                                                            
CONECT   13   14   18                                                       
CONECT   14   13   15    5                                                  
CONECT   15   14   16   10                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   13   17   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   24                                                  
CONECT   21   20   22                                                       
CONECT   22   17   21   23                                                  
CONECT   23   22                                                            
CONECT   24   20   39                                                       
CONECT   25   26   30   33                                                  
CONECT   26   25   27   31                                                  
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   11   28   30                                                  
CONECT   30   25   29                                                       
CONECT   31   26   50                                                       
CONECT   32   27                                                            
CONECT   33   25                                                            
CONECT   34   35   39                                                       
CONECT   35   34   36   43                                                  
CONECT   36   35   37   42                                                  
CONECT   37   36   38   41                                                  
CONECT   38   37   39   40                                                  
CONECT   39   24   38   34                                                  
CONECT   40   38                                                            
CONECT   41   37                                                            
CONECT   42   36                                                            
CONECT   43   35   44                                                       
CONECT   44   43                                                            
CONECT   45   46   50                                                       
CONECT   46   45   47   54                                                  
CONECT   47   46   48   53                                                  
CONECT   48   47   49   52                                                  
CONECT   49   48   50   51                                                  
CONECT   50   31   49   45                                                  
CONECT   51   49                                                            
CONECT   52   48                                                            
CONECT   53   47                                                            
CONECT   54   46   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  122    0
END

COMPND    HMDB0041730
HETATM    1  O1  UNL     1       1.631  -2.482  -3.122  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.637  -1.749  -2.105  1.00  0.00           C  
HETATM    3  O2  UNL     1       0.447  -1.315  -1.604  1.00  0.00           O  
HETATM    4  C2  UNL     1      -0.839  -1.631  -2.146  1.00  0.00           C  
HETATM    5  C3  UNL     1      -1.630  -0.456  -2.569  1.00  0.00           C  
HETATM    6  C4  UNL     1      -2.806  -0.136  -1.745  1.00  0.00           C  
HETATM    7  C5  UNL     1      -3.606   0.908  -2.111  1.00  0.00           C  
HETATM    8  O3  UNL     1      -3.270   1.633  -3.256  1.00  0.00           O  
HETATM    9  C6  UNL     1      -4.741   1.257  -1.364  1.00  0.00           C  
HETATM   10  C7  UNL     1      -5.112   0.574  -0.231  1.00  0.00           C  
HETATM   11  O4  UNL     1      -6.203   0.844   0.559  1.00  0.00           O  
HETATM   12  C8  UNL     1      -7.160   1.854   0.398  1.00  0.00           C  
HETATM   13  O5  UNL     1      -7.241   2.704   1.470  1.00  0.00           O  
HETATM   14  C9  UNL     1      -8.426   3.312   1.720  1.00  0.00           C  
HETATM   15  C10 UNL     1      -9.160   2.792   2.949  1.00  0.00           C  
HETATM   16  O6  UNL     1      -8.365   2.981   4.102  1.00  0.00           O  
HETATM   17  C11 UNL     1      -9.355   3.500   0.555  1.00  0.00           C  
HETATM   18  O7  UNL     1      -9.041   4.698  -0.134  1.00  0.00           O  
HETATM   19  C12 UNL     1      -9.367   2.389  -0.447  1.00  0.00           C  
HETATM   20  O8  UNL     1     -10.678   1.984  -0.716  1.00  0.00           O  
HETATM   21  C13 UNL     1      -8.511   1.265   0.023  1.00  0.00           C  
HETATM   22  O9  UNL     1      -8.241   0.449  -1.106  1.00  0.00           O  
HETATM   23  C14 UNL     1      -4.276  -0.497   0.128  1.00  0.00           C  
HETATM   24  C15 UNL     1      -3.166  -0.831  -0.610  1.00  0.00           C  
HETATM   25  O10 UNL     1      -2.333  -1.897  -0.253  1.00  0.00           O  
HETATM   26  C16 UNL     1      -1.545  -2.568  -1.184  1.00  0.00           C  
HETATM   27  C17 UNL     1      -0.492  -3.327  -0.431  1.00  0.00           C  
HETATM   28  C18 UNL     1       0.237  -2.752   0.588  1.00  0.00           C  
HETATM   29  C19 UNL     1       1.218  -3.457   1.278  1.00  0.00           C  
HETATM   30  O11 UNL     1       1.913  -2.795   2.301  1.00  0.00           O  
HETATM   31  C20 UNL     1       1.484  -4.770   0.949  1.00  0.00           C  
HETATM   32  O12 UNL     1       2.470  -5.444   1.660  1.00  0.00           O  
HETATM   33  C21 UNL     1       0.756  -5.346  -0.068  1.00  0.00           C  
HETATM   34  O13 UNL     1       1.054  -6.674  -0.371  1.00  0.00           O  
HETATM   35  C22 UNL     1      -0.222  -4.639  -0.755  1.00  0.00           C  
HETATM   36  C23 UNL     1       2.881  -1.346  -1.440  1.00  0.00           C  
HETATM   37  C24 UNL     1       2.860  -0.524  -0.334  1.00  0.00           C  
HETATM   38  C25 UNL     1       4.041  -0.164   0.286  1.00  0.00           C  
HETATM   39  O14 UNL     1       4.032   0.667   1.406  1.00  0.00           O  
HETATM   40  C26 UNL     1       5.283  -0.598  -0.158  1.00  0.00           C  
HETATM   41  O15 UNL     1       6.457  -0.225   0.477  1.00  0.00           O  
HETATM   42  C27 UNL     1       7.215   0.921   0.120  1.00  0.00           C  
HETATM   43  O16 UNL     1       8.460   0.546  -0.311  1.00  0.00           O  
HETATM   44  C28 UNL     1       9.447   0.405   0.615  1.00  0.00           C  
HETATM   45  C29 UNL     1       9.360  -0.855   1.387  1.00  0.00           C  
HETATM   46  O17 UNL     1      10.223  -1.075   2.296  1.00  0.00           O  
HETATM   47  O18 UNL     1       8.400  -1.808   1.183  1.00  0.00           O  
HETATM   48  C30 UNL     1       9.568   1.559   1.586  1.00  0.00           C  
HETATM   49  O19 UNL     1      10.878   2.038   1.639  1.00  0.00           O  
HETATM   50  C31 UNL     1       8.577   2.626   1.200  1.00  0.00           C  
HETATM   51  O20 UNL     1       8.639   3.670   2.099  1.00  0.00           O  
HETATM   52  C32 UNL     1       7.207   1.952   1.223  1.00  0.00           C  
HETATM   53  O21 UNL     1       6.192   2.895   1.043  1.00  0.00           O  
HETATM   54  C33 UNL     1       5.277  -1.422  -1.271  1.00  0.00           C  
HETATM   55  O22 UNL     1       6.504  -1.888  -1.759  1.00  0.00           O  
HETATM   56  C34 UNL     1       4.104  -1.786  -1.895  1.00  0.00           C  
HETATM   57  H1  UNL     1      -0.628  -2.262  -3.039  1.00  0.00           H  
HETATM   58  H2  UNL     1      -0.999   0.476  -2.601  1.00  0.00           H  
HETATM   59  H3  UNL     1      -1.998  -0.552  -3.634  1.00  0.00           H  
HETATM   60  H4  UNL     1      -3.875   2.402  -3.506  1.00  0.00           H  
HETATM   61  H5  UNL     1      -5.357   2.090  -1.676  1.00  0.00           H  
HETATM   62  H6  UNL     1      -6.877   2.480  -0.479  1.00  0.00           H  
HETATM   63  H7  UNL     1      -8.154   4.382   2.026  1.00  0.00           H  
HETATM   64  H8  UNL     1      -9.261   1.709   2.843  1.00  0.00           H  
HETATM   65  H9  UNL     1     -10.089   3.341   3.112  1.00  0.00           H  
HETATM   66  H10 UNL     1      -8.713   3.707   4.672  1.00  0.00           H  
HETATM   67  H11 UNL     1     -10.420   3.626   0.924  1.00  0.00           H  
HETATM   68  H12 UNL     1      -9.483   4.621  -1.014  1.00  0.00           H  
HETATM   69  H13 UNL     1      -8.971   2.733  -1.439  1.00  0.00           H  
HETATM   70  H14 UNL     1     -10.981   2.185  -1.621  1.00  0.00           H  
HETATM   71  H15 UNL     1      -8.951   0.615   0.768  1.00  0.00           H  
HETATM   72  H16 UNL     1      -7.556  -0.207  -0.833  1.00  0.00           H  
HETATM   73  H17 UNL     1      -4.527  -1.059   1.008  1.00  0.00           H  
HETATM   74  H18 UNL     1      -2.174  -3.275  -1.748  1.00  0.00           H  
HETATM   75  H19 UNL     1       0.003  -1.721   0.816  1.00  0.00           H  
HETATM   76  H20 UNL     1       2.623  -3.254   2.819  1.00  0.00           H  
HETATM   77  H21 UNL     1       2.734  -6.392   1.491  1.00  0.00           H  
HETATM   78  H22 UNL     1       0.545  -7.131  -1.108  1.00  0.00           H  
HETATM   79  H23 UNL     1      -0.777  -5.128  -1.554  1.00  0.00           H  
HETATM   80  H24 UNL     1       1.898  -0.155   0.056  1.00  0.00           H  
HETATM   81  H25 UNL     1       3.168   1.012   1.771  1.00  0.00           H  
HETATM   82  H26 UNL     1       6.723   1.431  -0.762  1.00  0.00           H  
HETATM   83  H27 UNL     1      10.415   0.357   0.041  1.00  0.00           H  
HETATM   84  H28 UNL     1       8.590  -2.775   1.383  1.00  0.00           H  
HETATM   85  H29 UNL     1       9.301   1.214   2.610  1.00  0.00           H  
HETATM   86  H30 UNL     1      10.917   3.012   1.399  1.00  0.00           H  
HETATM   87  H31 UNL     1       8.781   2.949   0.160  1.00  0.00           H  
HETATM   88  H32 UNL     1       7.898   4.294   1.908  1.00  0.00           H  
HETATM   89  H33 UNL     1       7.080   1.503   2.212  1.00  0.00           H  
HETATM   90  H34 UNL     1       5.737   2.724   0.171  1.00  0.00           H  
HETATM   91  H35 UNL     1       6.537  -2.488  -2.566  1.00  0.00           H  
HETATM   92  H36 UNL     1       4.174  -2.432  -2.759  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   36
CONECT    3    4
CONECT    4    5   26   57
CONECT    5    6   58   59
CONECT    6    7    7   24
CONECT    7    8    9
CONECT    8   60
CONECT    9   10   10   61
CONECT   10   11   23
CONECT   11   12
CONECT   12   13   21   62
CONECT   13   14
CONECT   14   15   17   63
CONECT   15   16   64   65
CONECT   16   66
CONECT   17   18   19   67
CONECT   18   68
CONECT   19   20   21   69
CONECT   20   70
CONECT   21   22   71
CONECT   22   72
CONECT   23   24   24   73
CONECT   24   25
CONECT   25   26
CONECT   26   27   74
CONECT   27   28   28   35
CONECT   28   29   75
CONECT   29   30   31   31
CONECT   30   76
CONECT   31   32   33
CONECT   32   77
CONECT   33   34   35   35
CONECT   34   78
CONECT   35   79
CONECT   36   37   37   56
CONECT   37   38   80
CONECT   38   39   40   40
CONECT   39   81
CONECT   40   41   54
CONECT   41   42
CONECT   42   43   52   82
CONECT   43   44
CONECT   44   45   48   83
CONECT   45   46   46   47
CONECT   47   84
CONECT   48   49   50   85
CONECT   49   86
CONECT   50   51   52   87
CONECT   51   88
CONECT   52   53   89
CONECT   53   90
CONECT   54   55   56   56
CONECT   55   91
CONECT   56   92
END

HMDB0041730
     RDKit          3D
(-)-Epigallocatechin 3-gallate 7-glucoside 4"-glucuronide
 92 97  0  0  0  0  0  0  0  0999 V2000
    1.6312   -2.4821   -3.1221 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6366   -1.7487   -2.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4471   -1.3148   -1.6040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8393   -1.6309   -2.1461 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6302   -0.4557   -2.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8064   -0.1362   -1.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6055    0.9082   -2.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704    1.6333   -3.2557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7412    1.2571   -1.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1116    0.5736   -0.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2035    0.8441    0.5586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1599    1.8539    0.3983 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2407    2.7043    1.4695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4263    3.3120    1.7199 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.1598    2.7920    2.9495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3654    2.9814    4.1017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3547    3.5000    0.5549 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.0405    4.6984   -0.1337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3673    2.3894   -0.4470 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.6777    1.9840   -0.7162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5108    1.2647    0.0227 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2410    0.4492   -1.1064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2756   -0.4967    0.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1657   -0.8309   -0.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3333   -1.8966   -0.2528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5449   -2.5677   -1.1837 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4920   -3.3265   -0.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2375   -2.7516    0.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2179   -3.4574    1.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9131   -2.7948    2.3007 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4838   -4.7702    0.9490 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4702   -5.4436    1.6600 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7559   -5.3461   -0.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0537   -6.6743   -0.3707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2221   -4.6386   -0.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8807   -1.3457   -1.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8603   -0.5243   -0.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0409   -0.1643    0.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0320    0.6671    1.4057 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2826   -0.5980   -0.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4573   -0.2254    0.4767 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2154    0.9206    0.1202 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4598    0.5456   -0.3113 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4470    0.4048    0.6153 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3598   -0.8552    1.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2231   -1.0746    2.2959 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000   -1.8083    1.1833 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5681    1.5594    1.5858 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8784    2.0379    1.6387 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5774    2.6257    1.2002 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6394    3.6702    2.0988 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2067    1.9522    1.2227 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1919    2.8947    1.0427 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2771   -1.4222   -1.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5042   -1.8882   -1.7592 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1036   -1.7863   -1.8955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6282   -2.2620   -3.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9985    0.4759   -2.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9980   -0.5520   -3.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8751    2.4018   -3.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3572    2.0903   -1.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8772    2.4803   -0.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1545    4.3820    2.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2612    1.7087    2.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0889    3.3415    3.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7125    3.7066    4.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4201    3.6260    0.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4832    4.6205   -1.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9709    2.7330   -1.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9812    2.1849   -1.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9511    0.6153    0.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5558   -0.2074   -0.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5269   -1.0586    1.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1738   -3.2749   -1.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0034   -1.7210    0.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6234   -3.2542    2.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7335   -6.3924    1.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5452   -7.1310   -1.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7770   -5.1275   -1.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8978   -0.1549    0.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1677    1.0121    1.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7234    1.4313   -0.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4154    0.3571    0.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5897   -2.7752    1.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3008    1.2145    2.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9174    3.0116    1.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7813    2.9486    0.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8978    4.2936    1.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0800    1.5029    2.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7366    2.7245    0.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5367   -2.4876   -2.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1739   -2.4321   -2.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 10 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  2  0
  2 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 44 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 40 54  1  0
 54 55  1  0
 54 56  2  0
 26  4  1  0
 35 27  1  0
 56 36  1  0
 24  6  1  0
 52 42  1  0
 21 12  1  0
  4 57  1  6
  5 58  1  0
  5 59  1  0
  8 60  1  0
  9 61  1  0
 12 62  1  6
 14 63  1  1
 15 64  1  0
 15 65  1  0
 16 66  1  0
 17 67  1  1
 18 68  1  0
 19 69  1  6
 20 70  1  0
 21 71  1  1
 22 72  1  0
 23 73  1  0
 26 74  1  6
 28 75  1  0
 30 76  1  0
 32 77  1  0
 34 78  1  0
 35 79  1  0
 37 80  1  0
 39 81  1  0
 42 82  1  6
 44 83  1  6
 47 84  1  0
 48 85  1  1
 49 86  1  0
 50 87  1  6
 51 88  1  0
 52 89  1  1
 53 90  1  0
 55 91  1  0
 56 92  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(-)-Epigallocatechin 3-gallic acid 7-glucoside 4"-glucuronide	Generator
Epigallocatechin 3-O-gallate-7-O-glucoside-4"-O-glucuronide	HMDB
(2S,3S,4S,5R,6S)-6-[2,6-Dihydroxy-4-({[(2R,3R)-5-hydroxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl]oxy}carbonyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate	HMDB
Epigallocatechin 3-gallic acid 7-glucoside 4"-glucuronide	HMDB

Chemical Formula

C₃₄H₃₆O₂₂

Average Molecular Weight

796.6364

Monoisotopic Molecular Weight

796.169822836

IUPAC Name

(2S,3S,4S,5R,6S)-6-[2,6-dihydroxy-4-({[(2R,3R)-5-hydroxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl]oxy}carbonyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@@H](OC2=CC(O)=C3C[C@@H](OC(=O)C4=CC(O)=C(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)C(O)=C4)[C@H](OC3=C2)C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C34H36O22/c35-8-20-22(42)23(43)26(46)33(54-20)51-11-5-13(36)12-7-19(28(52-18(12)6-11)9-1-14(37)21(41)15(38)2-9)53-32(50)10-3-16(39)29(17(40)4-10)55-34-27(47)24(44)25(45)30(56-34)31(48)49/h1-6,19-20,22-28,30,33-47H,7-8H2,(H,48,49)/t19-,20-,22-,23+,24+,25+,26-,27-,28-,30+,33-,34-/m1/s1

InChI Key

MEJVQGMMZHEGNA-GIVLKYJESA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as catechin gallates. These are organic compounds containing a gallate moiety glycosidically linked to a catechin.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavans

Direct Parent

Catechin gallates

Alternative Parents

Substituents

Catechin gallate
Flavonoid o-glycoside
Epigallocatechin
Flavonoid-7-o-glycoside
5-hydroxyflavonoid
3'-hydroxyflavonoid
4'-hydroxyflavonoid
Hydroxyflavonoid
Phenolic glycoside
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
Gallic acid or derivatives
M-hydroxybenzoic acid ester
Glycosyl compound
O-glycosyl compound
Benzopyran
Chromane
Benzoate ester
1-benzopyran
Benzenetriol
Pyrogallol derivative
Benzoic acid or derivatives
Phenol ether
Resorcinol
Benzoyl
Phenoxy compound
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Beta-hydroxy acid
Phenol
Monosaccharide
Hydroxy acid
Oxane
Dicarboxylic acid or derivatives
Pyran
Monocyclic benzene moiety
Benzenoid
Carboxylic acid ester
Secondary alcohol
Polyol
Ether
Carboxylic acid
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Acetal
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Alcohol
Organic oxygen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Blood (HMDB: HMDB0041730)
Urine (HMDB: HMDB0041730)

Organ

Liver (HMDB: HMDB0041730)
Kidney (HMDB: HMDB0041730)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0041730)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0041730)

Cellular substructure

Extracellular (HMDB: HMDB0041730)
Cytoplasm (HMDB: HMDB0041730)

Source

Endogenous

Endogenous (HMDB: HMDB0041730)

Plant

Plant (HMDB: HMDB0041730)

Exogenous

Food

Food (HMDB: HMDB0041730)

Not Available

Nutrient (HMDB: HMDB0041730)

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	2.26 g/L	ALOGPS
logP	0.86	ALOGPS
logP	-1.1	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	2.73	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	372.74 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	175.9 m³·mol⁻¹	ChemAxon
Polarizability	74.23 Å³	ChemAxon
Number of Rings	6	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]+	258.463	30932474
DeepCCS	[M-H]-	256.781	30932474
DeepCCS	[M-2H]-	290.814	30932474
DeepCCS	[M+Na]+	264.62	30932474
AllCCS	[M+H]+	254.3	32859911
AllCCS	[M+H-H2O]+	254.3	32859911
AllCCS	[M+NH4]+	254.4	32859911
AllCCS	[M+Na]+	254.4	32859911
AllCCS	[M-H]-	255.7	32859911
AllCCS	[M+Na-2H]-	259.7	32859911
AllCCS	[M+HCOO]-	264.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(-)-Epigallocatechin 3-gallate 7-glucoside 4"-glucuronide	OC[C@H]1O[C@@H](OC2=CC(O)=C3C[C@@H](OC(=O)C4=CC(O)=C(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)C(O)=C4)[C@H](OC3=C2)C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O	7550.0	Standard polar	33892256
(-)-Epigallocatechin 3-gallate 7-glucoside 4"-glucuronide	OC[C@H]1O[C@@H](OC2=CC(O)=C3C[C@@H](OC(=O)C4=CC(O)=C(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)C(O)=C4)[C@H](OC3=C2)C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O	5942.1	Standard non polar	33892256
(-)-Epigallocatechin 3-gallate 7-glucoside 4"-glucuronide	OC[C@H]1O[C@@H](OC2=CC(O)=C3C[C@@H](OC(=O)C4=CC(O)=C(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)C(O)=C4)[C@H](OC3=C2)C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O	7124.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (-)-Epigallocatechin 3-gallate 7-glucoside 4"-glucuronide GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (-)-Epigallocatechin 3-gallate 7-glucoside 4"-glucuronide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (-)-Epigallocatechin 3-gallate 7-glucoside 4"-glucuronide GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (-)-Epigallocatechin 3-gallate 7-glucoside 4"-glucuronide GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (-)-Epigallocatechin 3-gallate 7-glucoside 4"-glucuronide GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (-)-Epigallocatechin 3-gallate 7-glucoside 4"-glucuronide GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (-)-Epigallocatechin 3-gallate 7-glucoside 4"-glucuronide GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (-)-Epigallocatechin 3-gallate 7-glucoside 4"-glucuronide GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (-)-Epigallocatechin 3-gallate 7-glucoside 4"-glucuronide GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (-)-Epigallocatechin 3-gallate 7-glucoside 4"-glucuronide GC-MS (TMS_1_10) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (-)-Epigallocatechin 3-gallate 7-glucoside 4"-glucuronide GC-MS (TMS_1_11) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (-)-Epigallocatechin 3-gallate 7-glucoside 4"-glucuronide GC-MS (TMS_1_12) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Epigallocatechin 3-gallate 7-glucoside 4"-glucuronide 10V, Positive-QTOF	splash10-0ufr-0323309500-8f1340bf8b927db7c2ec	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Epigallocatechin 3-gallate 7-glucoside 4"-glucuronide 20V, Positive-QTOF	splash10-0ab9-0920605000-3ac775839b7da2af3a12	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Epigallocatechin 3-gallate 7-glucoside 4"-glucuronide 40V, Positive-QTOF	splash10-059i-0910200000-c2f9ccc48b8870186516	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Epigallocatechin 3-gallate 7-glucoside 4"-glucuronide 10V, Negative-QTOF	splash10-00mk-0301117900-487f53119aae660842ce	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Epigallocatechin 3-gallate 7-glucoside 4"-glucuronide 20V, Negative-QTOF	splash10-017i-1402419500-390772b31ff5c9f84275	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Epigallocatechin 3-gallate 7-glucoside 4"-glucuronide 40V, Negative-QTOF	splash10-0a4v-6722942000-7c82560456ec9af477d1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Epigallocatechin 3-gallate 7-glucoside 4"-glucuronide 10V, Negative-QTOF	splash10-0f92-0803001900-b0ffafa23d20f87256b2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Epigallocatechin 3-gallate 7-glucoside 4"-glucuronide 20V, Negative-QTOF	splash10-05rs-4137009500-5cb4597d08348dc28e19	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Epigallocatechin 3-gallate 7-glucoside 4"-glucuronide 40V, Negative-QTOF	splash10-0a4i-3100902100-3f506bf27c32979d5d42	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Epigallocatechin 3-gallate 7-glucoside 4"-glucuronide 10V, Positive-QTOF	splash10-0g29-0200309600-1da8e30ee75911a29e07	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Epigallocatechin 3-gallate 7-glucoside 4"-glucuronide 20V, Positive-QTOF	splash10-0a4i-0400709300-35f8f593664d023ede39	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Epigallocatechin 3-gallate 7-glucoside 4"-glucuronide 40V, Positive-QTOF	splash10-000e-8902303200-81d18a520bb9c4ed73f2	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details

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

FDB029896

KNApSAcK ID

Not Available

Chemspider ID

30777623

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102025303

PDB ID

Not Available

ChEBI ID

176322

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

Neveu V, Perez-Jimenez J, Vos F, Crespy V, du Chaffaut L, Mennen L, Knox C, Eisner R, Cruz J, Wishart D, Scalbert A: Phenol-Explorer: an online comprehensive database on polyphenol contents in foods. Database (Oxford). 2010;2010:bap024. doi: 10.1093/database/bap024. Epub 2010 Jan 8. [PubMed:20428313 ]

Showing metabocard for (-)-Epigallocatechin 3-gallate 7-glucoside 4"-glucuronide (HMDB0041730)

MOL for HMDB0041730 ((-)-Epigallocatechin 3-gallate 7-glucoside 4"-glucuronide)

3D MOL for HMDB0041730 ((-)-Epigallocatechin 3-gallate 7-glucoside 4"-glucuronide)

3D SDF for HMDB0041730 ((-)-Epigallocatechin 3-gallate 7-glucoside 4"-glucuronide)

3D-SDF for HMDB0041730 ((-)-Epigallocatechin 3-gallate 7-glucoside 4"-glucuronide)

PDB for HMDB0041730 ((-)-Epigallocatechin 3-gallate 7-glucoside 4"-glucuronide)

3D PDB for HMDB0041730 ((-)-Epigallocatechin 3-gallate 7-glucoside 4"-glucuronide)

SMILES for HMDB0041730 ((-)-Epigallocatechin 3-gallate 7-glucoside 4"-glucuronide)

INCHI for HMDB0041730 ((-)-Epigallocatechin 3-gallate 7-glucoside 4"-glucuronide)

Structure for HMDB0041730 ((-)-Epigallocatechin 3-gallate 7-glucoside 4"-glucuronide)

3D Structure for HMDB0041730 ((-)-Epigallocatechin 3-gallate 7-glucoside 4"-glucuronide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra