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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:39:56 UTC

Update Date

2022-03-07 02:55:44 UTC

HMDB ID

HMDB0038363

Secondary Accession Numbers

HMDB38363

Metabolite Identification

Common Name

(-)-Epigallocatechin 3-(3-methyl-gallate)

Description

(-)-Epigallocatechin 3-(3-methyl-gallate) belongs to the class of organic compounds known as catechin gallates. These are organic compounds containing a gallate moiety glycosidically linked to a catechin (-)-Epigallocatechin 3-(3-methyl-gallate) is found, on average, in the highest concentration within a few different foods, such as teas (Camellia sinensis), red tea, and herbal tea and in a lower concentration in green tea and black tea. This could make (-)-epigallocatechin 3-(3-methyl-gallate) a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (-)-Epigallocatechin 3-(3-methyl-gallate).

Structure

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


  Mrv0541 02241211352D          

 34 37  0  0  0  0            999 V2000
   -3.0054    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7198   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7198   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0054   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2909   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2909   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5764    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5764   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8620   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8620   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1475    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1475    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2814    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2814    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9959    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4343    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1475   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1475   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2815   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2815   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8620   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9959   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2815   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1475   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9959   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0054   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7104   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  2 18  1  0  0  0  0
  4 33  1  0  0  0  0
  9 30  1  6  0  0  0
 19 20  2  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 19 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 15 31  1  0  0  0  0
 12 32  1  0  0  0  0
 27 34  1  0  0  0  0
M  END

HMDB0038363
     RDKit          3D
(-)-Epigallocatechin 3-(3-methyl-gallate)
 54 57  0  0  0  0  0  0  0  0999 V2000
    6.1864   -0.8455   -2.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0047   -1.5363   -1.2593 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8229   -1.4481   -0.5405 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7447   -0.6831   -0.9766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5747   -0.6026   -0.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4583    0.1995   -0.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5406    0.8394   -1.8018 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2627    0.3083   -0.0257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8248    1.0848   -0.4733 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9959    2.2895    0.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0266    3.1544   -0.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8671    4.5174   -0.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7457    5.2051    0.1604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9129    5.2272   -0.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0503    4.6105   -1.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0528    5.3496   -1.9443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1482    3.2435   -1.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1555    2.4982   -0.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2496    1.1124   -0.4491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0894    0.3206   -0.6294 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1438   -0.9303    0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5578   -0.9316    1.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6165   -2.0829    2.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0408   -2.0312    3.5579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2517   -3.3120    1.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3329   -4.4379    2.5026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8410   -3.3214    0.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4721   -4.5254   -0.1887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866   -2.1642   -0.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5042   -1.3098    0.9249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5802   -2.0806    1.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4846   -2.7820    2.5598 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7368   -2.1507    0.6426 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8191   -2.9211    1.0842 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3867    0.2091   -2.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2610   -0.8757   -3.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9796   -1.3009   -3.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8069   -0.1341   -1.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4980    1.5483   -1.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4378    1.9161    1.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0168    2.7327    0.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0042    4.6995    0.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7669    6.3136   -0.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0853    5.5313   -2.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0499    2.7166   -1.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1347   -0.0027   -1.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8466    0.0366    1.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0848   -2.8672    4.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1019   -5.3599    2.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4868   -5.3974    0.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4577   -2.1823   -1.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6261   -1.2865    1.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6226   -2.7338    3.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7304   -3.4268    1.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  2  0
  5 30  2  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 33 34  1  0
 33  3  1  0
 20  9  1  0
 29 21  1  0
 18 11  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  9 39  1  6
 10 40  1  0
 10 41  1  0
 13 42  1  0
 14 43  1  0
 16 44  1  0
 17 45  1  0
 20 46  1  6
 22 47  1  0
 24 48  1  0
 26 49  1  0
 28 50  1  0
 29 51  1  0
 30 52  1  0
 32 53  1  0
 34 54  1  0
M  END


  Mrv0541 02241211352D          

 34 37  0  0  0  0            999 V2000
   -3.0054    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7198   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7198   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0054   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2909   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2909   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5764    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5764   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8620   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8620   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1475    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1475    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2814    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2814    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9959    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4343    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1475   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1475   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2815   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2815   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8620   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9959   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2815   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1475   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9959   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0054   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7104   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  2 18  1  0  0  0  0
  4 33  1  0  0  0  0
  9 30  1  6  0  0  0
 19 20  2  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 19 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 15 31  1  0  0  0  0
 12 32  1  0  0  0  0
 27 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038363

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(=CC(O)=C1O)C(=O)O[C@@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C(O)=C1)C=C(O)C=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C23H20O11/c1-32-18-5-10(4-16(28)21(18)30)23(31)34-19-8-12-13(25)6-11(24)7-17(12)33-22(19)9-2-14(26)20(29)15(27)3-9/h2-7,19,22,24-30H,8H2,1H3/t19-,22-/m1/s1

> <INCHI_KEY>
WVRDOLPMKOCJRJ-DENIHFKCSA-N

> <FORMULA>
C23H20O11

> <MOLECULAR_WEIGHT>
472.3983

> <EXACT_MASS>
472.100561482

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
45.04564980745585

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4-dihydroxy-5-methoxybenzoate

> <ALOGPS_LOGP>
2.66

> <JCHEM_LOGP>
3.2220396333333334

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.966120243953597

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.478292208597782

> <JCHEM_PKA_STRONGEST_BASIC>
-4.913037200943858

> <JCHEM_POLAR_SURFACE_AREA>
186.37

> <JCHEM_REFRACTIVITY>
116.2276

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4-dihydroxy-5-methoxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038363
     RDKit          3D
(-)-Epigallocatechin 3-(3-methyl-gallate)
 54 57  0  0  0  0  0  0  0  0999 V2000
    6.1864   -0.8455   -2.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0047   -1.5363   -1.2593 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8229   -1.4481   -0.5405 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7447   -0.6831   -0.9766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5747   -0.6026   -0.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4583    0.1995   -0.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5406    0.8394   -1.8018 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2627    0.3083   -0.0257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8248    1.0848   -0.4733 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9959    2.2895    0.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0266    3.1544   -0.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8671    4.5174   -0.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7457    5.2051    0.1604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9129    5.2272   -0.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0503    4.6105   -1.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0528    5.3496   -1.9443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1482    3.2435   -1.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1555    2.4982   -0.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2496    1.1124   -0.4491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0894    0.3206   -0.6294 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1438   -0.9303    0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5578   -0.9316    1.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6165   -2.0829    2.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0408   -2.0312    3.5579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2517   -3.3120    1.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3329   -4.4379    2.5026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8410   -3.3214    0.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4721   -4.5254   -0.1887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866   -2.1642   -0.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5042   -1.3098    0.9249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5802   -2.0806    1.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4846   -2.7820    2.5598 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7368   -2.1507    0.6426 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8191   -2.9211    1.0842 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3867    0.2091   -2.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2610   -0.8757   -3.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9796   -1.3009   -3.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8069   -0.1341   -1.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4980    1.5483   -1.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4378    1.9161    1.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0168    2.7327    0.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0042    4.6995    0.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7669    6.3136   -0.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0853    5.5313   -2.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0499    2.7166   -1.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1347   -0.0027   -1.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8466    0.0366    1.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0848   -2.8672    4.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1019   -5.3599    2.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4868   -5.3974    0.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4577   -2.1823   -1.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6261   -1.2865    1.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6226   -2.7338    3.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7304   -3.4268    1.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  2  0
  5 30  2  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 33 34  1  0
 33  3  1  0
 20  9  1  0
 29 21  1  0
 18 11  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  9 39  1  6
 10 40  1  0
 10 41  1  0
 13 42  1  0
 14 43  1  0
 16 44  1  0
 17 45  1  0
 20 46  1  6
 22 47  1  0
 24 48  1  0
 26 49  1  0
 28 50  1  0
 29 51  1  0
 30 52  1  0
 32 53  1  0
 34 54  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -5.610   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.944  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.944  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.610  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.276  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.276  -0.770   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.943   0.000   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.943  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.609  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.609  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.275   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.058   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.275   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.058  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.392   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.392   1.540   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.726   2.310   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -8.277   0.000   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.058  -5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.275  -6.160   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.275  -7.700   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.058  -8.470   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.392  -7.700   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.392  -6.160   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.609  -8.470   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       1.058 -10.010   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       3.726  -8.470   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.058  -3.850   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.392  -3.080   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -0.275  -3.080   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       3.726  -0.770   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       1.058   3.850   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -5.610  -4.620   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       5.059  -7.700   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   18                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   33                                                  
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5                                                  
CONECT    7    6   10                                                       
CONECT    8    5    9                                                       
CONECT    9    8   10   30                                                  
CONECT   10    7    9   11                                                  
CONECT   11   10   13   14                                                  
CONECT   12   13   16   32                                                  
CONECT   13   11   12                                                       
CONECT   14   11   15                                                       
CONECT   15   14   16   31                                                  
CONECT   16   12   15   17                                                  
CONECT   17   16                                                            
CONECT   18    2                                                            
CONECT   19   20   24   28                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   25                                                  
CONECT   22   21   23   26                                                  
CONECT   23   22   24   27                                                  
CONECT   24   19   23                                                       
CONECT   25   21                                                            
CONECT   26   22                                                            
CONECT   27   23   34                                                       
CONECT   28   19   29   30                                                  
CONECT   29   28                                                            
CONECT   30    9   28                                                       
CONECT   31   15                                                            
CONECT   32   12                                                            
CONECT   33    4                                                            
CONECT   34   27                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

COMPND    HMDB0038363
HETATM    1  C1  UNL     1       6.186  -0.845  -2.493  1.00  0.00           C  
HETATM    2  O1  UNL     1       6.005  -1.536  -1.259  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.823  -1.448  -0.540  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.745  -0.683  -0.977  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.575  -0.603  -0.254  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.458   0.200  -0.722  1.00  0.00           C  
HETATM    7  O2  UNL     1       1.541   0.839  -1.802  1.00  0.00           O  
HETATM    8  O3  UNL     1       0.263   0.308  -0.026  1.00  0.00           O  
HETATM    9  C6  UNL     1      -0.825   1.085  -0.473  1.00  0.00           C  
HETATM   10  C7  UNL     1      -0.996   2.290   0.467  1.00  0.00           C  
HETATM   11  C8  UNL     1      -2.027   3.154  -0.159  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.867   4.517  -0.282  1.00  0.00           C  
HETATM   13  O4  UNL     1      -0.746   5.205   0.160  1.00  0.00           O  
HETATM   14  C10 UNL     1      -2.913   5.227  -0.892  1.00  0.00           C  
HETATM   15  C11 UNL     1      -4.050   4.610  -1.351  1.00  0.00           C  
HETATM   16  O5  UNL     1      -5.053   5.350  -1.944  1.00  0.00           O  
HETATM   17  C12 UNL     1      -4.148   3.243  -1.197  1.00  0.00           C  
HETATM   18  C13 UNL     1      -3.156   2.498  -0.608  1.00  0.00           C  
HETATM   19  O6  UNL     1      -3.250   1.112  -0.449  1.00  0.00           O  
HETATM   20  C14 UNL     1      -2.089   0.321  -0.629  1.00  0.00           C  
HETATM   21  C15 UNL     1      -2.144  -0.930   0.162  1.00  0.00           C  
HETATM   22  C16 UNL     1      -2.558  -0.932   1.478  1.00  0.00           C  
HETATM   23  C17 UNL     1      -2.617  -2.083   2.236  1.00  0.00           C  
HETATM   24  O7  UNL     1      -3.041  -2.031   3.558  1.00  0.00           O  
HETATM   25  C18 UNL     1      -2.252  -3.312   1.686  1.00  0.00           C  
HETATM   26  O8  UNL     1      -2.333  -4.438   2.503  1.00  0.00           O  
HETATM   27  C19 UNL     1      -1.841  -3.321   0.386  1.00  0.00           C  
HETATM   28  O9  UNL     1      -1.472  -4.525  -0.189  1.00  0.00           O  
HETATM   29  C20 UNL     1      -1.787  -2.164  -0.361  1.00  0.00           C  
HETATM   30  C21 UNL     1       2.504  -1.310   0.925  1.00  0.00           C  
HETATM   31  C22 UNL     1       3.580  -2.081   1.372  1.00  0.00           C  
HETATM   32  O10 UNL     1       3.485  -2.782   2.560  1.00  0.00           O  
HETATM   33  C23 UNL     1       4.737  -2.151   0.643  1.00  0.00           C  
HETATM   34  O11 UNL     1       5.819  -2.921   1.084  1.00  0.00           O  
HETATM   35  H1  UNL     1       6.387   0.209  -2.227  1.00  0.00           H  
HETATM   36  H2  UNL     1       5.261  -0.876  -3.119  1.00  0.00           H  
HETATM   37  H3  UNL     1       6.980  -1.301  -3.103  1.00  0.00           H  
HETATM   38  H4  UNL     1       3.807  -0.134  -1.897  1.00  0.00           H  
HETATM   39  H5  UNL     1      -0.498   1.548  -1.450  1.00  0.00           H  
HETATM   40  H6  UNL     1      -1.438   1.916   1.434  1.00  0.00           H  
HETATM   41  H7  UNL     1      -0.017   2.733   0.594  1.00  0.00           H  
HETATM   42  H8  UNL     1      -0.004   4.700   0.598  1.00  0.00           H  
HETATM   43  H9  UNL     1      -2.767   6.314  -0.981  1.00  0.00           H  
HETATM   44  H10 UNL     1      -5.085   5.531  -2.932  1.00  0.00           H  
HETATM   45  H11 UNL     1      -5.050   2.717  -1.554  1.00  0.00           H  
HETATM   46  H12 UNL     1      -2.135  -0.003  -1.713  1.00  0.00           H  
HETATM   47  H13 UNL     1      -2.847   0.037   1.914  1.00  0.00           H  
HETATM   48  H14 UNL     1      -3.085  -2.867   4.112  1.00  0.00           H  
HETATM   49  H15 UNL     1      -2.102  -5.360   2.226  1.00  0.00           H  
HETATM   50  H16 UNL     1      -1.487  -5.397   0.290  1.00  0.00           H  
HETATM   51  H17 UNL     1      -1.458  -2.182  -1.396  1.00  0.00           H  
HETATM   52  H18 UNL     1       1.626  -1.286   1.526  1.00  0.00           H  
HETATM   53  H19 UNL     1       2.623  -2.734   3.110  1.00  0.00           H  
HETATM   54  H20 UNL     1       5.730  -3.427   1.955  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3
CONECT    3    4    4   33
CONECT    4    5   38
CONECT    5    6   30   30
CONECT    6    7    7    8
CONECT    8    9
CONECT    9   10   20   39
CONECT   10   11   40   41
CONECT   11   12   12   18
CONECT   12   13   14
CONECT   13   42
CONECT   14   15   15   43
CONECT   15   16   17
CONECT   16   44
CONECT   17   18   18   45
CONECT   18   19
CONECT   19   20
CONECT   20   21   46
CONECT   21   22   22   29
CONECT   22   23   47
CONECT   23   24   25   25
CONECT   24   48
CONECT   25   26   27
CONECT   26   49
CONECT   27   28   29   29
CONECT   28   50
CONECT   29   51
CONECT   30   31   52
CONECT   31   32   33   33
CONECT   32   53
CONECT   33   34
CONECT   34   54
END

HMDB0038363
     RDKit          3D
(-)-Epigallocatechin 3-(3-methyl-gallate)
 54 57  0  0  0  0  0  0  0  0999 V2000
    6.1864   -0.8455   -2.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0047   -1.5363   -1.2593 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8229   -1.4481   -0.5405 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7447   -0.6831   -0.9766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5747   -0.6026   -0.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4583    0.1995   -0.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5406    0.8394   -1.8018 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2627    0.3083   -0.0257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8248    1.0848   -0.4733 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9959    2.2895    0.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0266    3.1544   -0.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8671    4.5174   -0.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7457    5.2051    0.1604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9129    5.2272   -0.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0503    4.6105   -1.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0528    5.3496   -1.9443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1482    3.2435   -1.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1555    2.4982   -0.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2496    1.1124   -0.4491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0894    0.3206   -0.6294 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1438   -0.9303    0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5578   -0.9316    1.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6165   -2.0829    2.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0408   -2.0312    3.5579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2517   -3.3120    1.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3329   -4.4379    2.5026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8410   -3.3214    0.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4721   -4.5254   -0.1887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866   -2.1642   -0.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5042   -1.3098    0.9249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5802   -2.0806    1.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4846   -2.7820    2.5598 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7368   -2.1507    0.6426 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8191   -2.9211    1.0842 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3867    0.2091   -2.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2610   -0.8757   -3.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9796   -1.3009   -3.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8069   -0.1341   -1.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4980    1.5483   -1.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4378    1.9161    1.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0168    2.7327    0.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0042    4.6995    0.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7669    6.3136   -0.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0853    5.5313   -2.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0499    2.7166   -1.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1347   -0.0027   -1.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8466    0.0366    1.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0848   -2.8672    4.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1019   -5.3599    2.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4868   -5.3974    0.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4577   -2.1823   -1.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6261   -1.2865    1.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6226   -2.7338    3.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7304   -3.4268    1.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  2  0
  5 30  2  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 33 34  1  0
 33  3  1  0
 20  9  1  0
 29 21  1  0
 18 11  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  9 39  1  6
 10 40  1  0
 10 41  1  0
 13 42  1  0
 14 43  1  0
 16 44  1  0
 17 45  1  0
 20 46  1  6
 22 47  1  0
 24 48  1  0
 26 49  1  0
 28 50  1  0
 29 51  1  0
 30 52  1  0
 32 53  1  0
 34 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(-)-Epigallocatechin 3-(3-methyl-gallic acid)	Generator
3-O-(3-O-Methylgalloyl)epigallocatechin	HMDB
Epigallocatechin 3-(3-methyl-gallate)	HMDB
Epigallocatechin 3-(3-O-methyl-gallate)	HMDB
Epigallocatechin 3-O-(3-O-methylgallate)	HMDB
Epigallocatechin-3-O-(3''-O-methyl)-gallate	MeSH, HMDB
Epigallocatechin 3-O-(3-O-methylgallic acid)	Generator
EGCG3''me	MeSH
Epigallocatechin 3-(3-methylgallic acid)	Generator

Chemical Formula

C₂₃H₂₀O₁₁

Average Molecular Weight

472.3983

Monoisotopic Molecular Weight

472.100561482

IUPAC Name

(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4-dihydroxy-5-methoxybenzoate

Traditional Name

(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4-dihydroxy-5-methoxybenzoate

CAS Registry Number

83104-87-4

SMILES

COC1=CC(=CC(O)=C1O)C(=O)O[C@@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C(O)=C1)C=C(O)C=C2O

InChI Identifier

InChI=1S/C23H20O11/c1-32-18-5-10(4-16(28)21(18)30)23(31)34-19-8-12-13(25)6-11(24)7-17(12)33-22(19)9-2-14(26)20(29)15(27)3-9/h2-7,19,22,24-30H,8H2,1H3/t19-,22-/m1/s1

InChI Key

WVRDOLPMKOCJRJ-DENIHFKCSA-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
Hydrolyzable tannin
Epigallocatechin
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Tannin
Gallic acid or derivatives
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Dihydroxybenzoic acid
M-methoxybenzoic acid or derivatives
Benzoate ester
Chromane
Benzopyran
1-benzopyran
Methoxyphenol
Pyrogallol derivative
Benzenetriol
Benzoic acid or derivatives
Phenol ether
Methoxybenzene
Anisole
Catechol
Phenoxy compound
Benzoyl
Alkyl aryl ether
Phenol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Carboxylic acid ester
Monocarboxylic acid or derivatives
Polyol
Organoheterocyclic compound
Oxacycle
Ether
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavans, Flavanols and Leucoanthocyanidins (LMPK12020121 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0038363)

Cellular substructure

Membrane (HMDB: HMDB0038363)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038363)

Source

Exogenous

Food

Food (HMDB: HMDB0038363)

Tea

Endogenous

Plant

Plant (HMDB: HMDB0038363)

Not Available

Nutrient (HMDB: HMDB0038363)

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	0.051 g/L	ALOGPS
logP	2.66	ALOGPS
logP	3.22	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	8.48	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	186.37 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	116.23 m³·mol⁻¹	ChemAxon
Polarizability	45.05 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	211.223	31661259
DarkChem	[M-H]-	207.539	31661259
DeepCCS	[M+H]+	197.529	30932474
DeepCCS	[M-H]-	195.187	30932474
DeepCCS	[M-2H]-	228.427	30932474
DeepCCS	[M+Na]+	203.441	30932474
AllCCS	[M+H]+	209.0	32859911
AllCCS	[M+H-H2O]+	206.7	32859911
AllCCS	[M+NH4]+	211.1	32859911
AllCCS	[M+Na]+	211.7	32859911
AllCCS	[M-H]-	206.1	32859911
AllCCS	[M+Na-2H]-	206.2	32859911
AllCCS	[M+HCOO]-	206.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(-)-Epigallocatechin 3-(3-methyl-gallate)	COC1=CC(=CC(O)=C1O)C(=O)O[C@@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C(O)=C1)C=C(O)C=C2O	6594.3	Standard polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate)	COC1=CC(=CC(O)=C1O)C(=O)O[C@@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C(O)=C1)C=C(O)C=C2O	4453.2	Standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate)	COC1=CC(=CC(O)=C1O)C(=O)O[C@@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C(O)=C1)C=C(O)C=C2O	4682.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(-)-Epigallocatechin 3-(3-methyl-gallate),1TMS,isomer #1	COC1=CC(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O)=C(O)C(O)=C2)=CC(O[Si](C)(C)C)=C1O	4519.1	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),1TMS,isomer #2	COC1=CC(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O[Si](C)(C)C	4464.5	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),1TMS,isomer #3	COC1=CC(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=CC(O)=C1O	4493.5	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),1TMS,isomer #4	COC1=CC(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(O)=C1O	4487.6	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),1TMS,isomer #5	COC1=CC(C(=O)O[C@@H]2CC3=C(O)C=C(O[Si](C)(C)C)C=C3O[C@@H]2C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	4527.6	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),1TMS,isomer #6	COC1=CC(C(=O)O[C@@H]2CC3=C(C=C(O)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	4460.0	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),2TMS,isomer #1	COC1=CC(C(=O)O[C@@H]2CC3=C(C=C(O)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC(O)=C(O)C(O)=C2)=CC(O[Si](C)(C)C)=C1O	4323.1	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),2TMS,isomer #10	COC1=CC(C(=O)O[C@@H]2CC3=C(C=C(O)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=CC(O)=C1O	4281.6	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),2TMS,isomer #11	COC1=CC(C(=O)O[C@@H]2CC3=C(O)C=C(O[Si](C)(C)C)C=C3O[C@@H]2C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=CC(O)=C1O	4303.3	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),2TMS,isomer #12	COC1=CC(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)=CC(O)=C1O	4351.2	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),2TMS,isomer #13	COC1=CC(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC(O)=C1O	4305.6	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),2TMS,isomer #14	COC1=CC(C(=O)O[C@@H]2CC3=C(C=C(O)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(O)=C1O	4264.0	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),2TMS,isomer #15	COC1=CC(C(=O)O[C@@H]2CC3=C(O)C=C(O[Si](C)(C)C)C=C3O[C@@H]2C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(O)=C1O	4282.1	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),2TMS,isomer #16	COC1=CC(C(=O)O[C@@H]2CC3=C(C=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	4269.0	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),2TMS,isomer #2	COC1=CC(C(=O)O[C@@H]2CC3=C(O)C=C(O[Si](C)(C)C)C=C3O[C@@H]2C2=CC(O)=C(O)C(O)=C2)=CC(O[Si](C)(C)C)=C1O	4354.4	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),2TMS,isomer #3	COC1=CC(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=CC(O[Si](C)(C)C)=C1O	4339.2	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),2TMS,isomer #4	COC1=CC(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(O[Si](C)(C)C)=C1O	4370.0	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),2TMS,isomer #5	COC1=CC(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O)=C(O)C(O)=C2)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4323.8	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),2TMS,isomer #6	COC1=CC(C(=O)O[C@@H]2CC3=C(C=C(O)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O[Si](C)(C)C	4283.6	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),2TMS,isomer #7	COC1=CC(C(=O)O[C@@H]2CC3=C(O)C=C(O[Si](C)(C)C)C=C3O[C@@H]2C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O[Si](C)(C)C	4318.2	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),2TMS,isomer #8	COC1=CC(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=CC(O)=C1O[Si](C)(C)C	4314.1	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),2TMS,isomer #9	COC1=CC(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(O)=C1O[Si](C)(C)C	4339.5	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),3TMS,isomer #1	COC1=CC(C(=O)O[C@@H]2CC3=C(C=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC(O)=C(O)C(O)=C2)=CC(O[Si](C)(C)C)=C1O	4132.4	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),3TMS,isomer #10	COC1=CC(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4175.8	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),3TMS,isomer #11	COC1=CC(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4155.7	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),3TMS,isomer #12	COC1=CC(C(=O)O[C@@H]2CC3=C(C=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O[Si](C)(C)C	4112.3	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),3TMS,isomer #13	COC1=CC(C(=O)O[C@@H]2CC3=C(C=C(O)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=CC(O)=C1O[Si](C)(C)C	4091.6	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),3TMS,isomer #14	COC1=CC(C(=O)O[C@@H]2CC3=C(C=C(O)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(O)=C1O[Si](C)(C)C	4067.9	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),3TMS,isomer #15	COC1=CC(C(=O)O[C@@H]2CC3=C(O)C=C(O[Si](C)(C)C)C=C3O[C@@H]2C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=CC(O)=C1O[Si](C)(C)C	4088.7	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),3TMS,isomer #16	COC1=CC(C(=O)O[C@@H]2CC3=C(O)C=C(O[Si](C)(C)C)C=C3O[C@@H]2C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(O)=C1O[Si](C)(C)C	4115.8	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),3TMS,isomer #17	COC1=CC(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)=CC(O)=C1O[Si](C)(C)C	4154.6	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),3TMS,isomer #18	COC1=CC(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC(O)=C1O[Si](C)(C)C	4148.5	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),3TMS,isomer #19	COC1=CC(C(=O)O[C@@H]2CC3=C(C=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=CC(O)=C1O	4048.7	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),3TMS,isomer #2	COC1=CC(C(=O)O[C@@H]2CC3=C(C=C(O)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=CC(O[Si](C)(C)C)=C1O	4097.5	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),3TMS,isomer #20	COC1=CC(C(=O)O[C@@H]2CC3=C(C=C(O)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)=CC(O)=C1O	4100.7	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),3TMS,isomer #21	COC1=CC(C(=O)O[C@@H]2CC3=C(C=C(O)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC(O)=C1O	4086.1	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),3TMS,isomer #22	COC1=CC(C(=O)O[C@@H]2CC3=C(O)C=C(O[Si](C)(C)C)C=C3O[C@@H]2C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)=CC(O)=C1O	4101.7	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),3TMS,isomer #23	COC1=CC(C(=O)O[C@@H]2CC3=C(O)C=C(O[Si](C)(C)C)C=C3O[C@@H]2C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC(O)=C1O	4086.9	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),3TMS,isomer #24	COC1=CC(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC(O)=C1O	4184.8	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),3TMS,isomer #25	COC1=CC(C(=O)O[C@@H]2CC3=C(C=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(O)=C1O	4026.8	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),3TMS,isomer #3	COC1=CC(C(=O)O[C@@H]2CC3=C(C=C(O)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(O[Si](C)(C)C)=C1O	4074.8	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),3TMS,isomer #4	COC1=CC(C(=O)O[C@@H]2CC3=C(C=C(O)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC(O)=C(O)C(O)=C2)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4175.7	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),3TMS,isomer #5	COC1=CC(C(=O)O[C@@H]2CC3=C(O)C=C(O[Si](C)(C)C)C=C3O[C@@H]2C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=CC(O[Si](C)(C)C)=C1O	4086.0	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),3TMS,isomer #6	COC1=CC(C(=O)O[C@@H]2CC3=C(O)C=C(O[Si](C)(C)C)C=C3O[C@@H]2C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(O[Si](C)(C)C)=C1O	4119.7	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),3TMS,isomer #7	COC1=CC(C(=O)O[C@@H]2CC3=C(O)C=C(O[Si](C)(C)C)C=C3O[C@@H]2C2=CC(O)=C(O)C(O)=C2)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4198.6	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),3TMS,isomer #8	COC1=CC(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)=CC(O[Si](C)(C)C)=C1O	4155.8	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),3TMS,isomer #9	COC1=CC(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC(O[Si](C)(C)C)=C1O	4149.7	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),4TMS,isomer #1	COC1=CC(C(=O)O[C@@H]2CC3=C(C=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=CC(O[Si](C)(C)C)=C1O	3945.4	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),4TMS,isomer #10	COC1=CC(C(=O)O[C@@H]2CC3=C(O)C=C(O[Si](C)(C)C)C=C3O[C@@H]2C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3998.4	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),4TMS,isomer #11	COC1=CC(C(=O)O[C@@H]2CC3=C(O)C=C(O[Si](C)(C)C)C=C3O[C@@H]2C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4037.1	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),4TMS,isomer #12	COC1=CC(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC(O[Si](C)(C)C)=C1O	4048.9	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),4TMS,isomer #13	COC1=CC(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4033.2	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),4TMS,isomer #14	COC1=CC(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4034.6	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),4TMS,isomer #15	COC1=CC(C(=O)O[C@@H]2CC3=C(C=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=CC(O)=C1O[Si](C)(C)C	3946.6	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),4TMS,isomer #16	COC1=CC(C(=O)O[C@@H]2CC3=C(C=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(O)=C1O[Si](C)(C)C	4039.3	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),4TMS,isomer #17	COC1=CC(C(=O)O[C@@H]2CC3=C(C=C(O)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)=CC(O)=C1O[Si](C)(C)C	3971.4	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),4TMS,isomer #18	COC1=CC(C(=O)O[C@@H]2CC3=C(C=C(O)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC(O)=C1O[Si](C)(C)C	3965.1	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),4TMS,isomer #19	COC1=CC(C(=O)O[C@@H]2CC3=C(O)C=C(O[Si](C)(C)C)C=C3O[C@@H]2C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)=CC(O)=C1O[Si](C)(C)C	4022.1	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),4TMS,isomer #2	COC1=CC(C(=O)O[C@@H]2CC3=C(C=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(O[Si](C)(C)C)=C1O	4050.8	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),4TMS,isomer #20	COC1=CC(C(=O)O[C@@H]2CC3=C(O)C=C(O[Si](C)(C)C)C=C3O[C@@H]2C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC(O)=C1O[Si](C)(C)C	4016.6	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),4TMS,isomer #21	COC1=CC(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC(O)=C1O[Si](C)(C)C	4047.2	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),4TMS,isomer #22	COC1=CC(C(=O)O[C@@H]2CC3=C(C=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)=CC(O)=C1O	3961.9	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),4TMS,isomer #23	COC1=CC(C(=O)O[C@@H]2CC3=C(C=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC(O)=C1O	3961.1	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),4TMS,isomer #24	COC1=CC(C(=O)O[C@@H]2CC3=C(C=C(O)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC(O)=C1O	4012.2	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),4TMS,isomer #25	COC1=CC(C(=O)O[C@@H]2CC3=C(O)C=C(O[Si](C)(C)C)C=C3O[C@@H]2C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC(O)=C1O	4020.2	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),4TMS,isomer #3	COC1=CC(C(=O)O[C@@H]2CC3=C(C=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC(O)=C(O)C(O)=C2)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4048.6	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),4TMS,isomer #4	COC1=CC(C(=O)O[C@@H]2CC3=C(C=C(O)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)=CC(O[Si](C)(C)C)=C1O	3975.4	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),4TMS,isomer #5	COC1=CC(C(=O)O[C@@H]2CC3=C(C=C(O)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC(O[Si](C)(C)C)=C1O	3974.1	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),4TMS,isomer #6	COC1=CC(C(=O)O[C@@H]2CC3=C(C=C(O)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3992.9	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),4TMS,isomer #7	COC1=CC(C(=O)O[C@@H]2CC3=C(C=C(O)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3988.5	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),4TMS,isomer #8	COC1=CC(C(=O)O[C@@H]2CC3=C(O)C=C(O[Si](C)(C)C)C=C3O[C@@H]2C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)=CC(O[Si](C)(C)C)=C1O	4023.2	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),4TMS,isomer #9	COC1=CC(C(=O)O[C@@H]2CC3=C(O)C=C(O[Si](C)(C)C)C=C3O[C@@H]2C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC(O[Si](C)(C)C)=C1O	4021.8	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),5TMS,isomer #1	COC1=CC(C(=O)O[C@@H]2CC3=C(C=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)=CC(O[Si](C)(C)C)=C1O	4001.0	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),5TMS,isomer #10	COC1=CC(C(=O)O[C@@H]2CC3=C(O)C=C(O[Si](C)(C)C)C=C3O[C@@H]2C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3998.8	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),5TMS,isomer #11	COC1=CC(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4011.3	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),5TMS,isomer #12	COC1=CC(C(=O)O[C@@H]2CC3=C(C=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)=CC(O)=C1O[Si](C)(C)C	3994.7	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),5TMS,isomer #13	COC1=CC(C(=O)O[C@@H]2CC3=C(C=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC(O)=C1O[Si](C)(C)C	3990.2	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),5TMS,isomer #14	COC1=CC(C(=O)O[C@@H]2CC3=C(C=C(O)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC(O)=C1O[Si](C)(C)C	3983.1	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),5TMS,isomer #15	COC1=CC(C(=O)O[C@@H]2CC3=C(O)C=C(O[Si](C)(C)C)C=C3O[C@@H]2C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC(O)=C1O[Si](C)(C)C	4012.2	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),5TMS,isomer #16	COC1=CC(C(=O)O[C@@H]2CC3=C(C=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC(O)=C1O	3981.6	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),5TMS,isomer #2	COC1=CC(C(=O)O[C@@H]2CC3=C(C=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC(O[Si](C)(C)C)=C1O	3997.8	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),5TMS,isomer #3	COC1=CC(C(=O)O[C@@H]2CC3=C(C=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3956.5	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),5TMS,isomer #4	COC1=CC(C(=O)O[C@@H]2CC3=C(C=C(O[Si](C)(C)C)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	4008.0	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),5TMS,isomer #5	COC1=CC(C(=O)O[C@@H]2CC3=C(C=C(O)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC(O[Si](C)(C)C)=C1O	3986.6	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),5TMS,isomer #6	COC1=CC(C(=O)O[C@@H]2CC3=C(C=C(O)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3968.0	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),5TMS,isomer #7	COC1=CC(C(=O)O[C@@H]2CC3=C(C=C(O)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3971.2	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),5TMS,isomer #8	COC1=CC(C(=O)O[C@@H]2CC3=C(O)C=C(O[Si](C)(C)C)C=C3O[C@@H]2C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC(O[Si](C)(C)C)=C1O	4017.3	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),5TMS,isomer #9	COC1=CC(C(=O)O[C@@H]2CC3=C(O)C=C(O[Si](C)(C)C)C=C3O[C@@H]2C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3996.9	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),1TBDMS,isomer #1	COC1=CC(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O)=C(O)C(O)=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4851.6	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),1TBDMS,isomer #2	COC1=CC(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4798.1	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),1TBDMS,isomer #3	COC1=CC(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)=CC(O)=C1O	4850.2	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),1TBDMS,isomer #4	COC1=CC(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)=CC(O)=C1O	4869.3	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),1TBDMS,isomer #5	COC1=CC(C(=O)O[C@@H]2CC3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O[C@@H]2C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	4817.3	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),1TBDMS,isomer #6	COC1=CC(C(=O)O[C@@H]2CC3=C(C=C(O)C=C3O[Si](C)(C)C(C)(C)C)O[C@@H]2C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	4781.8	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),2TBDMS,isomer #1	COC1=CC(C(=O)O[C@@H]2CC3=C(C=C(O)C=C3O[Si](C)(C)C(C)(C)C)O[C@@H]2C2=CC(O)=C(O)C(O)=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4894.2	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),2TBDMS,isomer #10	COC1=CC(C(=O)O[C@@H]2CC3=C(C=C(O)C=C3O[Si](C)(C)C(C)(C)C)O[C@@H]2C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)=CC(O)=C1O	4851.7	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),2TBDMS,isomer #11	COC1=CC(C(=O)O[C@@H]2CC3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O[C@@H]2C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)=CC(O)=C1O	4865.1	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),2TBDMS,isomer #12	COC1=CC(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)=CC(O)=C1O	4943.2	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),2TBDMS,isomer #13	COC1=CC(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)=CC(O)=C1O	4889.8	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),2TBDMS,isomer #14	COC1=CC(C(=O)O[C@@H]2CC3=C(C=C(O)C=C3O[Si](C)(C)C(C)(C)C)O[C@@H]2C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)=CC(O)=C1O	4827.0	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),2TBDMS,isomer #15	COC1=CC(C(=O)O[C@@H]2CC3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O[C@@H]2C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)=CC(O)=C1O	4858.4	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),2TBDMS,isomer #16	COC1=CC(C(=O)O[C@@H]2CC3=C(C=C(O[Si](C)(C)C(C)(C)C)C=C3O[Si](C)(C)C(C)(C)C)O[C@@H]2C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	4816.3	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),2TBDMS,isomer #2	COC1=CC(C(=O)O[C@@H]2CC3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O[C@@H]2C2=CC(O)=C(O)C(O)=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4908.6	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),2TBDMS,isomer #3	COC1=CC(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4940.4	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),2TBDMS,isomer #4	COC1=CC(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4931.3	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),2TBDMS,isomer #5	COC1=CC(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O)=C(O)C(O)=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	4906.0	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),2TBDMS,isomer #6	COC1=CC(C(=O)O[C@@H]2CC3=C(C=C(O)C=C3O[Si](C)(C)C(C)(C)C)O[C@@H]2C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4850.1	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),2TBDMS,isomer #7	COC1=CC(C(=O)O[C@@H]2CC3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O[C@@H]2C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4878.6	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),2TBDMS,isomer #8	COC1=CC(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4912.7	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),2TBDMS,isomer #9	COC1=CC(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4897.5	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),3TBDMS,isomer #1	COC1=CC(C(=O)O[C@@H]2CC3=C(C=C(O[Si](C)(C)C(C)(C)C)C=C3O[Si](C)(C)C(C)(C)C)O[C@@H]2C2=CC(O)=C(O)C(O)=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4865.7	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),3TBDMS,isomer #10	COC1=CC(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	4918.9	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),3TBDMS,isomer #11	COC1=CC(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	4927.0	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),3TBDMS,isomer #12	COC1=CC(C(=O)O[C@@H]2CC3=C(C=C(O[Si](C)(C)C(C)(C)C)C=C3O[Si](C)(C)C(C)(C)C)O[C@@H]2C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4851.8	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),3TBDMS,isomer #13	COC1=CC(C(=O)O[C@@H]2CC3=C(C=C(O)C=C3O[Si](C)(C)C(C)(C)C)O[C@@H]2C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4843.2	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),3TBDMS,isomer #14	COC1=CC(C(=O)O[C@@H]2CC3=C(C=C(O)C=C3O[Si](C)(C)C(C)(C)C)O[C@@H]2C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4887.9	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),3TBDMS,isomer #15	COC1=CC(C(=O)O[C@@H]2CC3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O[C@@H]2C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4878.9	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),3TBDMS,isomer #16	COC1=CC(C(=O)O[C@@H]2CC3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O[C@@H]2C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4926.0	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),3TBDMS,isomer #17	COC1=CC(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4930.1	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),3TBDMS,isomer #18	COC1=CC(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)=CC(O)=C1O[Si](C)(C)C(C)(C)C	4898.6	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),3TBDMS,isomer #19	COC1=CC(C(=O)O[C@@H]2CC3=C(C=C(O[Si](C)(C)C(C)(C)C)C=C3O[Si](C)(C)C(C)(C)C)O[C@@H]2C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)=CC(O)=C1O	4808.0	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),3TBDMS,isomer #2	COC1=CC(C(=O)O[C@@H]2CC3=C(C=C(O)C=C3O[Si](C)(C)C(C)(C)C)O[C@@H]2C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4851.5	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),3TBDMS,isomer #20	COC1=CC(C(=O)O[C@@H]2CC3=C(C=C(O)C=C3O[Si](C)(C)C(C)(C)C)O[C@@H]2C2=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)=CC(O)=C1O	4849.9	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),3TBDMS,isomer #21	COC1=CC(C(=O)O[C@@H]2CC3=C(C=C(O)C=C3O[Si](C)(C)C(C)(C)C)O[C@@H]2C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)=CC(O)=C1O	4823.5	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),3TBDMS,isomer #22	COC1=CC(C(=O)O[C@@H]2CC3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O[C@@H]2C2=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)=CC(O)=C1O	4887.3	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),3TBDMS,isomer #23	COC1=CC(C(=O)O[C@@H]2CC3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O[C@@H]2C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)=CC(O)=C1O	4860.7	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),3TBDMS,isomer #24	COC1=CC(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)=CC(O)=C1O	4901.4	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),3TBDMS,isomer #25	COC1=CC(C(=O)O[C@@H]2CC3=C(C=C(O[Si](C)(C)C(C)(C)C)C=C3O[Si](C)(C)C(C)(C)C)O[C@@H]2C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)=CC(O)=C1O	4850.6	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),3TBDMS,isomer #3	COC1=CC(C(=O)O[C@@H]2CC3=C(C=C(O)C=C3O[Si](C)(C)C(C)(C)C)O[C@@H]2C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4902.6	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),3TBDMS,isomer #4	COC1=CC(C(=O)O[C@@H]2CC3=C(C=C(O)C=C3O[Si](C)(C)C(C)(C)C)O[C@@H]2C2=CC(O)=C(O)C(O)=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	4897.0	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),3TBDMS,isomer #5	COC1=CC(C(=O)O[C@@H]2CC3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O[C@@H]2C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4879.8	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),3TBDMS,isomer #6	COC1=CC(C(=O)O[C@@H]2CC3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O[C@@H]2C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4942.4	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),3TBDMS,isomer #7	COC1=CC(C(=O)O[C@@H]2CC3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O[C@@H]2C2=CC(O)=C(O)C(O)=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	4922.2	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),3TBDMS,isomer #8	COC1=CC(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4933.0	Semi standard non polar	33892256
(-)-Epigallocatechin 3-(3-methyl-gallate),3TBDMS,isomer #9	COC1=CC(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1O	4908.7	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-(3-methyl-gallate) GC-MS (Non-derivatized) - 70eV, Positive	splash10-00kr-0920000000-5e5ab0ec4c7967465bf1	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (-)-Epigallocatechin 3-(3-methyl-gallate) GC-MS (3 TMS) - 70eV, Positive	splash10-00di-1230109000-6b178dc40065f0f3e3c5	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (-)-Epigallocatechin 3-(3-methyl-gallate) GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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-(3-methyl-gallate) 10V, Positive-QTOF	splash10-0079-0910400000-85a31cdd283340c1a2fc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Epigallocatechin 3-(3-methyl-gallate) 20V, Positive-QTOF	splash10-0079-0910100000-b4374fde3acf214207d1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Epigallocatechin 3-(3-methyl-gallate) 40V, Positive-QTOF	splash10-000i-1900000000-886bd53b917ddc368075	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Epigallocatechin 3-(3-methyl-gallate) 10V, Negative-QTOF	splash10-00di-0301900000-36fddc6b86e792823d41	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Epigallocatechin 3-(3-methyl-gallate) 20V, Negative-QTOF	splash10-001i-0913500000-cda8bf3a3292ac048a30	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Epigallocatechin 3-(3-methyl-gallate) 40V, Negative-QTOF	splash10-057r-0900000000-a351ce366e3d756f2fae	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Epigallocatechin 3-(3-methyl-gallate) 10V, Positive-QTOF	splash10-00du-0513900000-a8ea9e75925b11d844e5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Epigallocatechin 3-(3-methyl-gallate) 20V, Positive-QTOF	splash10-00ri-0933400000-ae8ed72a60d5ca5840ab	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Epigallocatechin 3-(3-methyl-gallate) 40V, Positive-QTOF	splash10-000i-0912200000-a1694e271d7cd78e3a8c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Epigallocatechin 3-(3-methyl-gallate) 10V, Negative-QTOF	splash10-00di-0000900000-a12cf827574b709971ec	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Epigallocatechin 3-(3-methyl-gallate) 20V, Negative-QTOF	splash10-0udr-0911500000-44b22da3f1b72b3bb2cf	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Epigallocatechin 3-(3-methyl-gallate) 40V, Negative-QTOF	splash10-0gbi-0506900000-a7d37859817344d1b3a4	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB017703

KNApSAcK ID

C00008883

Chemspider ID

7980602

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9804842

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 (-)-Epigallocatechin 3-(3-methyl-gallate) (HMDB0038363)

MOL for HMDB0038363 ((-)-Epigallocatechin 3-(3-methyl-gallate))

3D MOL for HMDB0038363 ((-)-Epigallocatechin 3-(3-methyl-gallate))

3D SDF for HMDB0038363 ((-)-Epigallocatechin 3-(3-methyl-gallate))

3D-SDF for HMDB0038363 ((-)-Epigallocatechin 3-(3-methyl-gallate))

PDB for HMDB0038363 ((-)-Epigallocatechin 3-(3-methyl-gallate))

3D PDB for HMDB0038363 ((-)-Epigallocatechin 3-(3-methyl-gallate))

SMILES for HMDB0038363 ((-)-Epigallocatechin 3-(3-methyl-gallate))

INCHI for HMDB0038363 ((-)-Epigallocatechin 3-(3-methyl-gallate))

Structure for HMDB0038363 ((-)-Epigallocatechin 3-(3-methyl-gallate))

3D Structure for HMDB0038363 ((-)-Epigallocatechin 3-(3-methyl-gallate))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra