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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:42:31 UTC

Update Date

2022-03-07 02:56:09 UTC

HMDB ID

HMDB0039298

Secondary Accession Numbers

HMDB39298

Metabolite Identification

Common Name

(-)-Epigallocatechin 3,4'-di-gallate

Description

(-)-Epigallocatechin 3,4'-di-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 3,4'-di-gallate has been detected, but not quantified in, several different foods, such as black tea, green tea, herbal tea, red tea, and teas (Camellia sinensis). This could make (-)-epigallocatechin 3,4'-di-gallate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (-)-Epigallocatechin 3,4'-di-gallate.

Structure

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


  Mrv0541 02241210032D          

 44 48  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
   -4.4343    0.0000    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
    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
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   -0.8620   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
    3.2334    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8834    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4084    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9959    2.6665    0.0000 O   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
  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
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 37 41  1  0  0  0  0
 33 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
M  END

HMDB0039298
     RDKit          3D
(-)-Epigallocatechin 3,4'-di-gallate
 66 70  0  0  0  0  0  0  0  0999 V2000
    4.4754   -0.4291    1.0654 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4776    0.6050    0.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3912    0.8812   -0.4666 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2786    0.0325   -0.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084    0.1949    0.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2513    1.2332    1.2648 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1193   -0.6462    0.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0302   -1.6849   -0.6339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1515   -2.5484   -0.6547 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.8643   -4.4833    1.9616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0008   -5.2359    2.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7594   -4.3990   -0.9378 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4823   -2.8551   -1.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3477   -1.9022   -1.3254 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.3803    0.5709   -2.4948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0722    1.7784   -0.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4408    1.7890    0.7245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7822    2.9711    1.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1507    2.9577    2.6955 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3902    5.3913   -1.3494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0678    2.9921   -1.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1074   -1.8370   -1.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2083   -1.0008   -1.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2813   -1.1691   -2.2923 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7217    1.2967    1.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9123    1.8726    2.0372 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2454   -1.9220   -2.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7151    0.3891    1.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
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 44 66  1  0
M  END


  Mrv0541 02241210032D          

 44 48  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
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    4.8834    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4084    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9959    2.6665    0.0000 O   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
  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 44  1  0  0  0  0
  2 17  1  0  0  0  0
  4 18  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
 33 34  2  0  0  0  0
 33 38  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 35 39  1  0  0  0  0
 36 40  1  0  0  0  0
 37 41  1  0  0  0  0
 33 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039298

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C29H22O15/c30-13-7-15(31)14-9-23(43-28(40)11-3-16(32)24(38)17(33)4-11)26(42-22(14)8-13)10-1-20(36)27(21(37)2-10)44-29(41)12-5-18(34)25(39)19(35)6-12/h1-8,23,26,30-39H,9H2/t23-,26-/m1/s1

> <INCHI_KEY>
LPOACLRSLAMIRP-ZEQKJWHPSA-N

> <FORMULA>
C29H22O15

> <MOLECULAR_WEIGHT>
610.476

> <EXACT_MASS>
610.095870034

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
57.504532697969836

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.13

> <JCHEM_LOGP>
5.4304503466666665

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.371935339066061

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.776572692150796

> <JCHEM_PKA_STRONGEST_BASIC>
-4.0700321857779445

> <JCHEM_POLAR_SURFACE_AREA>
264.12999999999994

> <JCHEM_REFRACTIVITY>
147.51000000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.08e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039298
     RDKit          3D
(-)-Epigallocatechin 3,4'-di-gallate
 66 70  0  0  0  0  0  0  0  0999 V2000
    4.4754   -0.4291    1.0654 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4776    0.6050    0.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3912    0.8812   -0.4666 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2786    0.0325   -0.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084    0.1949    0.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2513    1.2332    1.2648 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1193   -0.6462    0.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0302   -1.6849   -0.6339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1515   -2.5484   -0.6547 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5361   -2.9353    0.6486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6744   -3.6912    0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8643   -4.4833    1.9616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0008   -5.2359    2.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1882   -6.0173    3.2563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9833   -5.2209    1.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7916   -4.4419    0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7594   -4.3990   -0.9378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6535   -3.6775   -0.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4823   -2.8551   -1.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3477   -1.9022   -1.3254 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7070   -0.6922   -0.6520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7088    0.5356   -1.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3803    0.5709   -2.4948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0722    1.7784   -0.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4408    1.7890    0.7245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7822    2.9711    1.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1507    2.9577    2.6955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7683    4.1672    0.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1220    5.3398    1.3416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4074    4.1820   -0.6527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3902    5.3913   -1.3494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0678    2.9921   -1.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1074   -1.8370   -1.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2083   -1.0008   -1.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2813   -1.1691   -2.2923 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6264    1.5315    0.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7217    1.2967    1.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8097    2.1425    1.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9123    1.8726    2.0372 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7885    3.2633    0.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8323    4.1722    0.3983 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6950    3.5345   -0.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7004    4.6780   -1.1846 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6209    2.6618   -0.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4683    1.3678    1.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7235   -0.4966    0.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9186   -3.4592   -1.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0659   -4.4664    2.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8627   -6.9746    3.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9050   -5.8175    1.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6138   -4.9245   -0.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4328   -2.2508   -1.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4968   -3.5048   -2.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0956   -1.6365   -2.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4458    0.8278    1.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1811    2.1210    3.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1248    6.2350    0.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1382    5.4728   -2.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7841    3.0161   -2.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0479   -2.6492   -2.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2454   -1.9220   -2.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7151    0.3891    1.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8948    1.0336    2.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6687    4.0438    0.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8959    4.8487   -1.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7474    2.8389   -1.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  2  0
  8 33  1  0
 33 34  2  0
 34 35  1  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
 40 42  1  0
 42 43  1  0
 42 44  2  0
 34  4  1  0
 44 36  1  0
 20  9  1  0
 32 24  1  0
 18 11  1  0
  6 45  1  0
  7 46  1  0
  9 47  1  6
 12 48  1  0
 14 49  1  0
 15 50  1  0
 17 51  1  0
 19 52  1  0
 19 53  1  0
 20 54  1  6
 25 55  1  0
 27 56  1  0
 29 57  1  0
 31 58  1  0
 32 59  1  0
 33 60  1  0
 35 61  1  0
 37 62  1  0
 39 63  1  0
 41 64  1  0
 43 65  1  0
 44 66  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      -8.277   0.000   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -5.610  -4.620   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  C   UNK     0       6.036   3.644   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.806   2.310   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.346   2.310   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.116   3.644   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.346   4.977   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.806   4.977   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       9.116   0.976   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      10.656   3.644   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       9.116   6.311   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       4.496   3.644   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       3.726   4.977   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       3.726   2.310   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   17                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   18                                                  
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   44                                                  
CONECT   17    2                                                            
CONECT   18    4                                                            
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                                                            
CONECT   28   19   29   30                                                  
CONECT   29   28                                                            
CONECT   30    9   28                                                       
CONECT   31   15                                                            
CONECT   32   12                                                            
CONECT   33   34   38   42                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   39                                                  
CONECT   36   35   37   40                                                  
CONECT   37   36   38   41                                                  
CONECT   38   33   37                                                       
CONECT   39   35                                                            
CONECT   40   36                                                            
CONECT   41   37                                                            
CONECT   42   33   43   44                                                  
CONECT   43   42                                                            
CONECT   44   16   42                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

COMPND    HMDB0039298
HETATM    1  O1  UNL     1       4.475  -0.429   1.065  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.478   0.605   0.351  1.00  0.00           C  
HETATM    3  O2  UNL     1       3.391   0.881  -0.467  1.00  0.00           O  
HETATM    4  C2  UNL     1       2.279   0.032  -0.521  1.00  0.00           C  
HETATM    5  C3  UNL     1       1.208   0.195   0.332  1.00  0.00           C  
HETATM    6  O3  UNL     1       1.251   1.233   1.265  1.00  0.00           O  
HETATM    7  C4  UNL     1       0.119  -0.646   0.269  1.00  0.00           C  
HETATM    8  C5  UNL     1       0.030  -1.685  -0.634  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.151  -2.548  -0.655  1.00  0.00           C  
HETATM   10  O4  UNL     1      -1.536  -2.935   0.649  1.00  0.00           O  
HETATM   11  C7  UNL     1      -2.674  -3.691   0.823  1.00  0.00           C  
HETATM   12  C8  UNL     1      -2.864  -4.483   1.962  1.00  0.00           C  
HETATM   13  C9  UNL     1      -4.001  -5.236   2.133  1.00  0.00           C  
HETATM   14  O5  UNL     1      -4.188  -6.017   3.256  1.00  0.00           O  
HETATM   15  C10 UNL     1      -4.983  -5.221   1.172  1.00  0.00           C  
HETATM   16  C11 UNL     1      -4.792  -4.442   0.056  1.00  0.00           C  
HETATM   17  O6  UNL     1      -5.759  -4.399  -0.938  1.00  0.00           O  
HETATM   18  C12 UNL     1      -3.653  -3.678  -0.133  1.00  0.00           C  
HETATM   19  C13 UNL     1      -3.482  -2.855  -1.345  1.00  0.00           C  
HETATM   20  C14 UNL     1      -2.348  -1.902  -1.325  1.00  0.00           C  
HETATM   21  O7  UNL     1      -2.707  -0.692  -0.652  1.00  0.00           O  
HETATM   22  C15 UNL     1      -2.709   0.536  -1.284  1.00  0.00           C  
HETATM   23  O8  UNL     1      -2.380   0.571  -2.495  1.00  0.00           O  
HETATM   24  C16 UNL     1      -3.072   1.778  -0.612  1.00  0.00           C  
HETATM   25  C17 UNL     1      -3.441   1.789   0.725  1.00  0.00           C  
HETATM   26  C18 UNL     1      -3.782   2.971   1.347  1.00  0.00           C  
HETATM   27  O9  UNL     1      -4.151   2.958   2.695  1.00  0.00           O  
HETATM   28  C19 UNL     1      -3.768   4.167   0.669  1.00  0.00           C  
HETATM   29  O10 UNL     1      -4.122   5.340   1.342  1.00  0.00           O  
HETATM   30  C20 UNL     1      -3.407   4.182  -0.653  1.00  0.00           C  
HETATM   31  O11 UNL     1      -3.390   5.391  -1.349  1.00  0.00           O  
HETATM   32  C21 UNL     1      -3.068   2.992  -1.264  1.00  0.00           C  
HETATM   33  C22 UNL     1       1.107  -1.837  -1.482  1.00  0.00           C  
HETATM   34  C23 UNL     1       2.208  -1.001  -1.432  1.00  0.00           C  
HETATM   35  O12 UNL     1       3.281  -1.169  -2.292  1.00  0.00           O  
HETATM   36  C24 UNL     1       5.626   1.532   0.374  1.00  0.00           C  
HETATM   37  C25 UNL     1       6.722   1.297   1.169  1.00  0.00           C  
HETATM   38  C26 UNL     1       7.810   2.143   1.213  1.00  0.00           C  
HETATM   39  O13 UNL     1       8.912   1.873   2.037  1.00  0.00           O  
HETATM   40  C27 UNL     1       7.789   3.263   0.424  1.00  0.00           C  
HETATM   41  O14 UNL     1       8.832   4.172   0.398  1.00  0.00           O  
HETATM   42  C28 UNL     1       6.695   3.535  -0.396  1.00  0.00           C  
HETATM   43  O15 UNL     1       6.700   4.678  -1.185  1.00  0.00           O  
HETATM   44  C29 UNL     1       5.621   2.662  -0.412  1.00  0.00           C  
HETATM   45  H1  UNL     1       0.468   1.368   1.904  1.00  0.00           H  
HETATM   46  H2  UNL     1      -0.723  -0.497   0.961  1.00  0.00           H  
HETATM   47  H3  UNL     1      -0.919  -3.459  -1.264  1.00  0.00           H  
HETATM   48  H4  UNL     1      -2.066  -4.466   2.694  1.00  0.00           H  
HETATM   49  H5  UNL     1      -3.863  -6.975   3.239  1.00  0.00           H  
HETATM   50  H6  UNL     1      -5.905  -5.817   1.288  1.00  0.00           H  
HETATM   51  H7  UNL     1      -6.614  -4.925  -0.876  1.00  0.00           H  
HETATM   52  H8  UNL     1      -4.433  -2.251  -1.443  1.00  0.00           H  
HETATM   53  H9  UNL     1      -3.497  -3.505  -2.266  1.00  0.00           H  
HETATM   54  H10 UNL     1      -2.096  -1.637  -2.372  1.00  0.00           H  
HETATM   55  H11 UNL     1      -3.446   0.828   1.247  1.00  0.00           H  
HETATM   56  H12 UNL     1      -4.181   2.121   3.245  1.00  0.00           H  
HETATM   57  H13 UNL     1      -4.125   6.235   0.882  1.00  0.00           H  
HETATM   58  H14 UNL     1      -3.138   5.473  -2.310  1.00  0.00           H  
HETATM   59  H15 UNL     1      -2.784   3.016  -2.310  1.00  0.00           H  
HETATM   60  H16 UNL     1       1.048  -2.649  -2.195  1.00  0.00           H  
HETATM   61  H17 UNL     1       3.245  -1.922  -2.966  1.00  0.00           H  
HETATM   62  H18 UNL     1       6.715   0.389   1.794  1.00  0.00           H  
HETATM   63  H19 UNL     1       8.895   1.034   2.608  1.00  0.00           H  
HETATM   64  H20 UNL     1       9.669   4.044   0.971  1.00  0.00           H  
HETATM   65  H21 UNL     1       5.896   4.849  -1.768  1.00  0.00           H  
HETATM   66  H22 UNL     1       4.747   2.839  -1.040  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   36
CONECT    3    4
CONECT    4    5    5   34
CONECT    5    6    7
CONECT    6   45
CONECT    7    8    8   46
CONECT    8    9   33
CONECT    9   10   20   47
CONECT   10   11
CONECT   11   12   12   18
CONECT   12   13   48
CONECT   13   14   15   15
CONECT   14   49
CONECT   15   16   50
CONECT   16   17   18   18
CONECT   17   51
CONECT   18   19
CONECT   19   20   52   53
CONECT   20   21   54
CONECT   21   22
CONECT   22   23   23   24
CONECT   24   25   25   32
CONECT   25   26   55
CONECT   26   27   28   28
CONECT   27   56
CONECT   28   29   30
CONECT   29   57
CONECT   30   31   32   32
CONECT   31   58
CONECT   32   59
CONECT   33   34   34   60
CONECT   34   35
CONECT   35   61
CONECT   36   37   37   44
CONECT   37   38   62
CONECT   38   39   40   40
CONECT   39   63
CONECT   40   41   42
CONECT   41   64
CONECT   42   43   44   44
CONECT   43   65
CONECT   44   66
END

HMDB0039298
     RDKit          3D
(-)-Epigallocatechin 3,4'-di-gallate
 66 70  0  0  0  0  0  0  0  0999 V2000
    4.4754   -0.4291    1.0654 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4776    0.6050    0.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3912    0.8812   -0.4666 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2786    0.0325   -0.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084    0.1949    0.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2513    1.2332    1.2648 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1193   -0.6462    0.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0302   -1.6849   -0.6339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1515   -2.5484   -0.6547 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5361   -2.9353    0.6486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6744   -3.6912    0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8643   -4.4833    1.9616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0008   -5.2359    2.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1882   -6.0173    3.2563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9833   -5.2209    1.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7916   -4.4419    0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7594   -4.3990   -0.9378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6535   -3.6775   -0.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4823   -2.8551   -1.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3477   -1.9022   -1.3254 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7070   -0.6922   -0.6520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7088    0.5356   -1.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3803    0.5709   -2.4948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0722    1.7784   -0.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4408    1.7890    0.7245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7822    2.9711    1.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1507    2.9577    2.6955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7683    4.1672    0.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1220    5.3398    1.3416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4074    4.1820   -0.6527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3902    5.3913   -1.3494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0678    2.9921   -1.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1074   -1.8370   -1.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2083   -1.0008   -1.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2813   -1.1691   -2.2923 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6264    1.5315    0.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7217    1.2967    1.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8097    2.1425    1.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9123    1.8726    2.0372 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7885    3.2633    0.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8323    4.1722    0.3983 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6950    3.5345   -0.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7004    4.6780   -1.1846 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6209    2.6618   -0.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4683    1.3678    1.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7235   -0.4966    0.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9186   -3.4592   -1.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0659   -4.4664    2.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8627   -6.9746    3.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9050   -5.8175    1.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6138   -4.9245   -0.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4328   -2.2508   -1.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4968   -3.5048   -2.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0956   -1.6365   -2.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4458    0.8278    1.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1811    2.1210    3.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1248    6.2350    0.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1382    5.4728   -2.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7841    3.0161   -2.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0479   -2.6492   -2.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2454   -1.9220   -2.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7151    0.3891    1.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8948    1.0336    2.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6687    4.0438    0.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8959    4.8487   -1.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7474    2.8389   -1.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  2  0
  8 33  1  0
 33 34  2  0
 34 35  1  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
 40 42  1  0
 42 43  1  0
 42 44  2  0
 34  4  1  0
 44 36  1  0
 20  9  1  0
 32 24  1  0
 18 11  1  0
  6 45  1  0
  7 46  1  0
  9 47  1  6
 12 48  1  0
 14 49  1  0
 15 50  1  0
 17 51  1  0
 19 52  1  0
 19 53  1  0
 20 54  1  6
 25 55  1  0
 27 56  1  0
 29 57  1  0
 31 58  1  0
 32 59  1  0
 33 60  1  0
 35 61  1  0
 37 62  1  0
 39 63  1  0
 41 64  1  0
 43 65  1  0
 44 66  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(-)-Epigallocatechin 3,4'-di-gallic acid	Generator
(-)-Epigallocatechin 3,4'-di-O-gallate	HMDB
3,4'-Di-O-galloylepigallocatechin	HMDB
Epigallocatechin 3,4'-di-gallate	HMDB
Epigallocatechin 3,4'-di-O-gallate	HMDB
Epigallocatechin 3,4',-di-O-gallic acid	Generator
Epigallocatechin 3,4'-digallic acid	Generator

Chemical Formula

C₂₉H₂₂O₁₅

Average Molecular Weight

610.476

Monoisotopic Molecular Weight

610.095870034

IUPAC Name

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

Traditional Name

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

CAS Registry Number

89013-67-2

SMILES

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

InChI Identifier

InChI=1S/C29H22O15/c30-13-7-15(31)14-9-23(43-28(40)11-3-16(32)24(38)17(33)4-11)26(42-22(14)8-13)10-1-20(36)27(21(37)2-10)44-29(41)12-5-18(34)25(39)19(35)6-12/h1-8,23,26,30-39H,9H2/t23-,26-/m1/s1

InChI Key

LPOACLRSLAMIRP-ZEQKJWHPSA-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
Depside backbone
3'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Tannin
Galloyl ester
Gallic acid or derivatives
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Benzoate ester
Chromane
Benzopyran
Phenol ester
1-benzopyran
Pyrogallol derivative
Benzenetriol
Benzoic acid or derivatives
Resorcinol
Phenoxy compound
Benzoyl
Alkyl aryl ether
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Carboxylic acid ester
Organoheterocyclic compound
Polyol
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 (LMPK12020127 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0039298)

Cellular substructure

Membrane (HMDB: HMDB0039298)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039298)

Source

Exogenous

Food

Food (HMDB: HMDB0039298)

Tea

Endogenous

Plant

Plant (HMDB: HMDB0039298)

Not Available

Nutrient (HMDB: HMDB0039298)

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	0.041 g/L	ALOGPS
logP	3.13	ALOGPS
logP	5.43	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	7.78	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	264.13 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	147.51 m³·mol⁻¹	ChemAxon
Polarizability	57.5 Å³	ChemAxon
Number of Rings	5	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
DarkChem	[M+H]+	235.221	31661259
DarkChem	[M-H]-	230.302	31661259
DeepCCS	[M+H]+	241.505	30932474
DeepCCS	[M-H]-	239.622	30932474
DeepCCS	[M-2H]-	273.657	30932474
DeepCCS	[M+Na]+	247.545	30932474
AllCCS	[M+H]+	233.9	32859911
AllCCS	[M+H-H2O]+	232.6	32859911
AllCCS	[M+NH4]+	235.1	32859911
AllCCS	[M+Na]+	235.4	32859911
AllCCS	[M-H]-	225.1	32859911
AllCCS	[M+Na-2H]-	226.2	32859911
AllCCS	[M+HCOO]-	227.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(-)-Epigallocatechin 3,4'-di-gallate	OC1=CC2=C(C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](O2)C2=CC(O)=C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)=C2)C(O)=C1	8418.6	Standard polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate	OC1=CC2=C(C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](O2)C2=CC(O)=C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)=C2)C(O)=C1	5164.8	Standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate	OC1=CC2=C(C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](O2)C2=CC(O)=C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)=C2)C(O)=C1	5944.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(-)-Epigallocatechin 3,4'-di-gallate,1TMS,isomer #1	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@@H](C3=CC(O)=C(OC(=O)C4=CC(O)=C(O)C(O)=C4)C(O)=C3)OC2=C1	5964.0	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,1TMS,isomer #2	C[Si](C)(C)OC1=CC(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O)=C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)=C2)=CC(O)=C1O	5997.5	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,1TMS,isomer #3	C[Si](C)(C)OC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O)=C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)=C2)C=C1O	5937.7	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,1TMS,isomer #4	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1OC(=O)C1=CC(O)=C(O)C(O)=C1	5949.6	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,1TMS,isomer #5	C[Si](C)(C)OC1=CC(C(=O)OC2=C(O)C=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@H]3OC(=O)C3=CC(O)=C(O)C(O)=C3)C=C2O)=CC(O)=C1O	5996.3	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,1TMS,isomer #6	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2=C(O)C=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@H]3OC(=O)C3=CC(O)=C(O)C(O)=C3)C=C2O)C=C1O	5937.7	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,1TMS,isomer #7	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](OC(=O)C1=CC(O)=C(O)C(O)=C1)[C@@H](C1=CC(O)=C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)=C1)O2	5928.7	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,2TMS,isomer #1	C[Si](C)(C)OC1=CC2=C(C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@@H](C3=CC(O)=C(OC(=O)C4=CC(O)=C(O)C(O)=C4)C(O)=C3)O2)C(O[Si](C)(C)C)=C1	5609.6	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,2TMS,isomer #10	C[Si](C)(C)OC1=CC(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O)=C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)=C2)=CC(O)=C1O	5714.6	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,2TMS,isomer #11	C[Si](C)(C)OC1=CC(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O)=C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)=C2)=CC(O[Si](C)(C)C)=C1O	5717.9	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,2TMS,isomer #12	C[Si](C)(C)OC1=CC(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O)=C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)=C2)=CC(O)=C1O[Si](C)(C)C	5667.0	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,2TMS,isomer #13	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)[C@@H](C1=CC(O)=C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)=C1)O2	5616.6	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,2TMS,isomer #14	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(O)=C1OC(=O)C1=CC(O)=C(O)C(O)=C1	5671.6	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,2TMS,isomer #15	C[Si](C)(C)OC1=CC(C(=O)OC2=C(O)C=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@H]3OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C=C2O)=CC(O)=C1O	5707.1	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,2TMS,isomer #16	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2=C(O)C=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@H]3OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C=C2O)C=C1O	5713.7	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,2TMS,isomer #17	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](OC(=O)C1=CC(O)=C(O)C(O)=C1)[C@@H](C1=CC(O)=C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)=C1)O2	5660.6	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,2TMS,isomer #18	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O[Si](C)(C)C)=C1OC(=O)C1=CC(O)=C(O)C(O)=C1	5714.7	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,2TMS,isomer #19	C[Si](C)(C)OC1=CC(C(=O)OC2=C(O)C=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@H]3OC(=O)C3=CC(O)=C(O)C(O)=C3)C=C2O[Si](C)(C)C)=CC(O)=C1O	5687.7	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,2TMS,isomer #2	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@@H](C3=CC(O)=C(OC(=O)C4=CC(O)=C(O)C(O)=C4)C(O[Si](C)(C)C)=C3)OC2=C1	5714.5	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,2TMS,isomer #20	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1	5672.1	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,2TMS,isomer #21	C[Si](C)(C)OC1=CC(C(=O)OC2=C(O)C=C([C@H]3OC4=CC(O)=CC(O[Si](C)(C)C)=C4C[C@H]3OC(=O)C3=CC(O)=C(O)C(O)=C3)C=C2O)=CC(O)=C1O	5632.7	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,2TMS,isomer #22	C[Si](C)(C)OC1=CC(C(=O)OC2=C(O)C=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@H]3OC(=O)C3=CC(O)=C(O)C(O)=C3)C=C2O)=CC(O[Si](C)(C)C)=C1O	5711.4	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,2TMS,isomer #23	C[Si](C)(C)OC1=CC(C(=O)OC2=C(O)C=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@H]3OC(=O)C3=CC(O)=C(O)C(O)=C3)C=C2O)=CC(O)=C1O[Si](C)(C)C	5661.8	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,2TMS,isomer #24	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](OC(=O)C1=CC(O)=C(O)C(O)=C1)[C@@H](C1=CC(O)=C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)=C1)O2	5618.6	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,2TMS,isomer #3	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@@H](C3=CC(O)=C(OC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4)C(O)=C3)OC2=C1	5689.7	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,2TMS,isomer #4	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@@H](C3=CC(O)=C(OC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4)C(O)=C3)OC2=C1	5672.3	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,2TMS,isomer #5	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)[C@@H](C3=CC(O)=C(OC(=O)C4=CC(O)=C(O)C(O)=C4)C(O)=C3)OC2=C1	5691.3	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,2TMS,isomer #6	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)[C@@H](C3=CC(O)=C(OC(=O)C4=CC(O)=C(O)C(O)=C4)C(O)=C3)OC2=C1	5670.5	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,2TMS,isomer #7	C[Si](C)(C)OC1=CC(C(=O)O[C@@H]2CC3=C(C=C(O)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC(O)=C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)=C2)=CC(O)=C1O	5632.3	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,2TMS,isomer #8	C[Si](C)(C)OC1=CC(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O)=C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)=C2)=CC(O)=C1O	5690.8	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,2TMS,isomer #9	C[Si](C)(C)OC1=CC(C(=O)OC2=C(O)C=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@H]3OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C=C2O)=CC(O)=C1O	5714.3	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,3TMS,isomer #1	C[Si](C)(C)OC1=CC2=C(C[C@@H](OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)[C@@H](C3=CC(O)=C(OC(=O)C4=CC(O)=C(O)C(O)=C4)C(O)=C3)O2)C(O[Si](C)(C)C)=C1	5438.9	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,3TMS,isomer #10	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)[C@@H](C3=CC(O)=C(OC(=O)C4=CC(O)=C(O)C(O)=C4)C(O[Si](C)(C)C)=C3)OC2=C1	5500.8	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,3TMS,isomer #11	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@@H](C3=CC(O)=C(OC(=O)C4=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4)C(O)=C3)OC2=C1	5531.6	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,3TMS,isomer #12	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@@H](C3=CC(O)=C(OC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)C(O)=C3)OC2=C1	5487.8	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,3TMS,isomer #13	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)[C@@H](C3=CC(O)=C(OC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4)C(O)=C3)OC2=C1	5459.5	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,3TMS,isomer #14	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)[C@@H](C3=CC(O)=C(OC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4)C(O)=C3)OC2=C1	5407.1	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,3TMS,isomer #15	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)[C@@H](C3=CC(O)=C(OC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4)C(O)=C3)OC2=C1	5410.2	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,3TMS,isomer #16	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)[C@@H](C3=CC(O)=C(OC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4)C(O)=C3)OC2=C1	5418.5	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,3TMS,isomer #17	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)[C@@H](C3=CC(O)=C(OC(=O)C4=CC(O)=C(O)C(O)=C4)C(O)=C3)OC2=C1	5533.1	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,3TMS,isomer #18	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)[C@@H](C3=CC(O)=C(OC(=O)C4=CC(O)=C(O)C(O)=C4)C(O)=C3)OC2=C1	5488.8	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,3TMS,isomer #19	C[Si](C)(C)OC1=CC(C(=O)O[C@@H]2CC3=C(C=C(O)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC(O)=C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)=C2)=CC(O)=C1O	5497.9	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,3TMS,isomer #2	C[Si](C)(C)OC1=CC2=C(C[C@@H](OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)[C@@H](C3=CC(O)=C(OC(=O)C4=CC(O)=C(O)C(O)=C4)C(O)=C3)O2)C(O[Si](C)(C)C)=C1	5400.2	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,3TMS,isomer #20	C[Si](C)(C)OC1=CC(C(=O)OC2=C(O)C=C([C@H]3OC4=CC(O)=CC(O[Si](C)(C)C)=C4C[C@H]3OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C=C2O)=CC(O)=C1O	5430.7	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,3TMS,isomer #21	C[Si](C)(C)OC1=CC(C(=O)O[C@@H]2CC3=C(C=C(O)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC(O)=C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)=C2)=CC(O)=C1O	5379.1	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,3TMS,isomer #22	C[Si](C)(C)OC1=CC(C(=O)O[C@@H]2CC3=C(C=C(O)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC(O)=C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)=C2)=CC(O[Si](C)(C)C)=C1O	5499.3	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,3TMS,isomer #23	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[C@@H](C1=CC(O)=C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)=C1)O2	5444.4	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,3TMS,isomer #24	C[Si](C)(C)OC1=CC(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O[Si](C)(C)C)=C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)=C2)=CC(O)=C1O	5554.4	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,3TMS,isomer #25	C[Si](C)(C)OC1=CC(C(=O)OC2=C(O)C=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@H]3OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C=C2O[Si](C)(C)C)=CC(O)=C1O	5531.6	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,3TMS,isomer #26	C[Si](C)(C)OC1=CC(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O)=C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)=C2)=CC(O)=C1O	5498.0	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,3TMS,isomer #27	C[Si](C)(C)OC1=CC(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O)=C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)=C2)=CC(O[Si](C)(C)C)=C1O	5566.9	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,3TMS,isomer #28	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC(O)=C1OC(=O)C1=CC(O)=C(O)C(O)=C1	5520.4	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,3TMS,isomer #29	C[Si](C)(C)OC1=CC(C(=O)OC2=C(O)C=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@H]3OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C=C2O)=CC(O)=C1O	5521.7	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,3TMS,isomer #3	C[Si](C)(C)OC1=CC2=C(C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@@H](C3=CC(O)=C(OC(=O)C4=CC(O)=C(O)C(O)=C4)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	5495.9	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,3TMS,isomer #30	C[Si](C)(C)OC1=CC(C(=O)OC2=C(O)C=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@H]3OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C=C2O)=CC(O)=C1O	5481.2	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,3TMS,isomer #31	C[Si](C)(C)OC1=CC(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O)=C(OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(O)=C2)=CC(O)=C1O	5519.8	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,3TMS,isomer #32	C[Si](C)(C)OC1=CC(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O)=C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)=C2)=CC(O)=C1O	5481.2	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,3TMS,isomer #33	C[Si](C)(C)OC1=CC(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O)=C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)=C2)=CC(O[Si](C)(C)C)=C1O	5486.8	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,3TMS,isomer #34	C[Si](C)(C)OC1=CC(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O)=C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)=C2)=CC(O)=C1O[Si](C)(C)C	5458.7	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,3TMS,isomer #35	C[Si](C)(C)OC1=CC(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O)=C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)=C2)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	5525.2	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,3TMS,isomer #36	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)[C@@H](C1=CC(O)=C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)=C1)O2	5458.4	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,3TMS,isomer #37	C[Si](C)(C)OC1=CC(C(=O)OC2=C(O)C=C([C@H]3OC4=CC(O)=CC(O[Si](C)(C)C)=C4C[C@H]3OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C=C2O)=CC(O)=C1O	5380.0	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,3TMS,isomer #38	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)[C@@H](C1=CC(O)=C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)=C1)O2	5339.7	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,3TMS,isomer #39	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(O[Si](C)(C)C)=C1OC(=O)C1=CC(O)=C(O)C(O)=C1	5545.4	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,3TMS,isomer #4	C[Si](C)(C)OC1=CC2=C(C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@@H](C3=CC(O)=C(OC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4)C(O)=C3)O2)C(O[Si](C)(C)C)=C1	5438.0	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,3TMS,isomer #40	C[Si](C)(C)OC1=CC(C(=O)OC2=C(O)C=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@H]3OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C=C2O[Si](C)(C)C)=CC(O)=C1O	5493.2	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,3TMS,isomer #41	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(O)=C1OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1	5471.6	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,3TMS,isomer #42	C[Si](C)(C)OC1=CC(C(=O)OC2=C(O)C=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@H]3OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C=C2O)=CC(O[Si](C)(C)C)=C1O	5481.7	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,3TMS,isomer #43	C[Si](C)(C)OC1=CC(C(=O)OC2=C(O)C=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@H]3OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C=C2O)=CC(O)=C1O[Si](C)(C)C	5455.1	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,3TMS,isomer #44	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](OC(=O)C1=CC(O)=C(O)C(O)=C1)[C@@H](C1=CC(O[Si](C)(C)C)=C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)=C1)O2	5529.1	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,3TMS,isomer #45	C[Si](C)(C)OC1=CC(C(=O)OC2=C(O)C=C([C@H]3OC4=CC(O)=CC(O[Si](C)(C)C)=C4C[C@H]3OC(=O)C3=CC(O)=C(O)C(O)=C3)C=C2O[Si](C)(C)C)=CC(O)=C1O	5499.0	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,3TMS,isomer #46	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](OC(=O)C1=CC(O)=C(O)C(O)=C1)[C@@H](C1=CC(O)=C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)=C1)O2	5459.5	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,3TMS,isomer #47	C[Si](C)(C)OC1=CC(C(=O)OC2=C(O[Si](C)(C)C)C=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@H]3OC(=O)C3=CC(O)=C(O)C(O)=C3)C=C2O[Si](C)(C)C)=CC(O)=C1O	5551.7	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,3TMS,isomer #48	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O[Si](C)(C)C)=C1OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1	5545.7	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,3TMS,isomer #49	C[Si](C)(C)OC1=CC(C(=O)OC2=C(O)C=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@H]3OC(=O)C3=CC(O)=C(O)C(O)=C3)C=C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	5564.3	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,3TMS,isomer #5	C[Si](C)(C)OC1=CC2=C(C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@@H](C3=CC(O)=C(OC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4)C(O)=C3)O2)C(O[Si](C)(C)C)=C1	5400.6	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,3TMS,isomer #50	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	5517.9	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,3TMS,isomer #51	C[Si](C)(C)OC1=CC(C(=O)OC2=C(O)C=C([C@H]3OC4=CC(O)=CC(O[Si](C)(C)C)=C4C[C@H]3OC(=O)C3=CC(O)=C(O)C(O)=C3)C=C2O)=CC(O[Si](C)(C)C)=C1O	5498.6	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,3TMS,isomer #52	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](OC(=O)C1=CC(O)=C(O)C(O)=C1)[C@@H](C1=CC(O)=C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)=C1)O2	5442.3	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,3TMS,isomer #53	C[Si](C)(C)OC1=CC(C(=O)OC2=C(O)C=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@H]3OC(=O)C3=CC(O)=C(O)C(O)=C3)C=C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	5520.5	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,3TMS,isomer #6	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@@H](C3=CC(O[Si](C)(C)C)=C(OC(=O)C4=CC(O)=C(O)C(O)=C4)C(O[Si](C)(C)C)=C3)OC2=C1	5578.9	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,3TMS,isomer #7	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@@H](C3=CC(O)=C(OC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4)C(O[Si](C)(C)C)=C3)OC2=C1	5535.0	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,3TMS,isomer #8	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@@H](C3=CC(O)=C(OC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4)C(O[Si](C)(C)C)=C3)OC2=C1	5502.8	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,3TMS,isomer #9	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)[C@@H](C3=CC(O)=C(OC(=O)C4=CC(O)=C(O)C(O)=C4)C(O[Si](C)(C)C)=C3)OC2=C1	5536.4	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,4TMS,isomer #1	C[Si](C)(C)OC1=CC2=C(C[C@@H](OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)[C@@H](C3=CC(O)=C(OC(=O)C4=CC(O)=C(O)C(O)=C4)C(O)=C3)O2)C(O[Si](C)(C)C)=C1	5291.8	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,4TMS,isomer #10	C[Si](C)(C)OC1=CC2=C(C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@@H](C3=CC(O)=C(OC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	5344.4	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,4TMS,isomer #11	C[Si](C)(C)OC1=CC2=C(C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@@H](C3=CC(O)=C(OC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	5286.8	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,4TMS,isomer #12	C[Si](C)(C)OC1=CC2=C(C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@@H](C3=CC(O)=C(OC(=O)C4=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4)C(O)=C3)O2)C(O[Si](C)(C)C)=C1	5289.3	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,4TMS,isomer #13	C[Si](C)(C)OC1=CC2=C(C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@@H](C3=CC(O)=C(OC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)C(O)=C3)O2)C(O[Si](C)(C)C)=C1	5261.0	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,4TMS,isomer #14	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@@H](C3=CC(O[Si](C)(C)C)=C(OC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4)C(O[Si](C)(C)C)=C3)OC2=C1	5464.5	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,4TMS,isomer #15	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@@H](C3=CC(O[Si](C)(C)C)=C(OC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4)C(O[Si](C)(C)C)=C3)OC2=C1	5429.4	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,4TMS,isomer #16	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)[C@@H](C3=CC(O[Si](C)(C)C)=C(OC(=O)C4=CC(O)=C(O)C(O)=C4)C(O[Si](C)(C)C)=C3)OC2=C1	5466.8	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,4TMS,isomer #17	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)[C@@H](C3=CC(O[Si](C)(C)C)=C(OC(=O)C4=CC(O)=C(O)C(O)=C4)C(O[Si](C)(C)C)=C3)OC2=C1	5426.6	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,4TMS,isomer #18	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@@H](C3=CC(O)=C(OC(=O)C4=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4)C(O[Si](C)(C)C)=C3)OC2=C1	5413.6	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,4TMS,isomer #19	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@@H](C3=CC(O)=C(OC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)C(O[Si](C)(C)C)=C3)OC2=C1	5388.4	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,4TMS,isomer #2	C[Si](C)(C)OC1=CC2=C(C[C@@H](OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)[C@@H](C3=CC(O)=C(OC(=O)C4=CC(O)=C(O)C(O)=C4)C(O)=C3)O2)C(O[Si](C)(C)C)=C1	5264.2	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,4TMS,isomer #20	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)[C@@H](C3=CC(O)=C(OC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4)C(O[Si](C)(C)C)=C3)OC2=C1	5327.4	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,4TMS,isomer #21	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)[C@@H](C3=CC(O)=C(OC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4)C(O[Si](C)(C)C)=C3)OC2=C1	5248.4	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,4TMS,isomer #22	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)[C@@H](C3=CC(O)=C(OC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4)C(O[Si](C)(C)C)=C3)OC2=C1	5252.8	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,4TMS,isomer #23	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)[C@@H](C3=CC(O)=C(OC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4)C(O[Si](C)(C)C)=C3)OC2=C1	5231.6	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,4TMS,isomer #24	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)[C@@H](C3=CC(O)=C(OC(=O)C4=CC(O)=C(O)C(O)=C4)C(O[Si](C)(C)C)=C3)OC2=C1	5416.1	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,4TMS,isomer #25	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)[C@@H](C3=CC(O)=C(OC(=O)C4=CC(O)=C(O)C(O)=C4)C(O[Si](C)(C)C)=C3)OC2=C1	5390.4	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,4TMS,isomer #26	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@@H](C3=CC(O)=C(OC(=O)C4=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)C(O)=C3)OC2=C1	5395.3	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,4TMS,isomer #27	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)[C@@H](C3=CC(O)=C(OC(=O)C4=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4)C(O)=C3)OC2=C1	5246.5	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,4TMS,isomer #28	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)[C@@H](C3=CC(O)=C(OC(=O)C4=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C4)C(O)=C3)OC2=C1	5231.5	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,4TMS,isomer #29	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)[C@@H](C3=CC(O)=C(OC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)C(O)=C3)OC2=C1	5222.8	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,4TMS,isomer #3	C[Si](C)(C)OC1=CC2=C(C[C@@H](OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)[C@@H](C3=CC(O)=C(OC(=O)C4=CC(O)=C(O)C(O)=C4)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	5347.3	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,4TMS,isomer #30	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)[C@@H](C3=CC(O)=C(OC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4)C(O)=C3)OC2=C1	5208.8	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,4TMS,isomer #31	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)[C@@H](C3=CC(O)=C(OC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4)C(O)=C3)OC2=C1	5246.8	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,4TMS,isomer #32	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)[C@@H](C3=CC(O)=C(OC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4)C(O)=C3)OC2=C1	5222.5	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,4TMS,isomer #33	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)[C@@H](C3=CC(O)=C(OC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4)C(O)=C3)OC2=C1	5235.4	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,4TMS,isomer #34	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)[C@@H](C3=CC(O)=C(OC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4)C(O)=C3)OC2=C1	5213.0	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,4TMS,isomer #35	C[Si](C)(C)OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)[C@@H](C3=CC(O)=C(OC(=O)C4=CC(O)=C(O)C(O)=C4)C(O)=C3)OC2=C1	5396.0	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,4TMS,isomer #36	C[Si](C)(C)OC1=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(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)=C2)=CC(O)=C1O	5424.5	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,4TMS,isomer #37	C[Si](C)(C)OC1=CC(C(=O)OC2=C(O)C=C([C@H]3OC4=CC(O)=CC(O[Si](C)(C)C)=C4C[C@H]3OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C=C2O[Si](C)(C)C)=CC(O)=C1O	5301.6	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,4TMS,isomer #38	C[Si](C)(C)OC1=CC(C(=O)O[C@@H]2CC3=C(C=C(O)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC(O)=C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)=C2)=CC(O)=C1O	5225.1	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,4TMS,isomer #39	C[Si](C)(C)OC1=CC(C(=O)O[C@@H]2CC3=C(C=C(O)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC(O)=C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)=C2)=CC(O[Si](C)(C)C)=C1O	5374.5	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,4TMS,isomer #4	C[Si](C)(C)OC1=CC2=C(C[C@@H](OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)[C@@H](C3=CC(O)=C(OC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4)C(O)=C3)O2)C(O[Si](C)(C)C)=C1	5199.6	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,4TMS,isomer #40	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[C@@H](C1=CC(O)=C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)=C1)O2	5342.7	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,4TMS,isomer #41	C[Si](C)(C)OC1=CC(C(=O)OC2=C(O)C=C([C@H]3OC4=CC(O)=CC(O[Si](C)(C)C)=C4C[C@H]3OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C=C2O)=CC(O)=C1O	5226.8	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,4TMS,isomer #42	C[Si](C)(C)OC1=CC(C(=O)OC2=C(O)C=C([C@H]3OC4=CC(O)=CC(O[Si](C)(C)C)=C4C[C@H]3OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C=C2O)=CC(O)=C1O	5199.6	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,4TMS,isomer #43	C[Si](C)(C)OC1=CC(C(=O)O[C@@H]2CC3=C(C=C(O)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC(O)=C(OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(O)=C2)=CC(O)=C1O	5224.4	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,4TMS,isomer #44	C[Si](C)(C)OC1=CC(C(=O)O[C@@H]2CC3=C(C=C(O)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC(O)=C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)=C2)=CC(O)=C1O	5197.1	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,4TMS,isomer #45	C[Si](C)(C)OC1=CC(C(=O)O[C@@H]2CC3=C(C=C(O)C=C3O[Si](C)(C)C)O[C@@H]2C2=CC(O)=C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)=C2)=CC(O[Si](C)(C)C)=C1O	5183.2	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,4TMS,isomer #46	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[C@@H](C1=CC(O)=C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)=C1)O2	5152.0	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,4TMS,isomer #47	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](OC(=O)C1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)[C@@H](C1=CC(O)=C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)=C1)O2	5356.9	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,4TMS,isomer #48	C[Si](C)(C)OC1=CC(C(=O)OC2=C(O[Si](C)(C)C)C=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@H]3OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C=C2O[Si](C)(C)C)=CC(O)=C1O	5433.5	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,4TMS,isomer #49	C[Si](C)(C)OC1=CC(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O[Si](C)(C)C)=C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)=C2)=CC(O)=C1O	5376.8	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,4TMS,isomer #5	C[Si](C)(C)OC1=CC2=C(C[C@@H](OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)[C@@H](C3=CC(O)=C(OC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4)C(O)=C3)O2)C(O[Si](C)(C)C)=C1	5139.0	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,4TMS,isomer #50	C[Si](C)(C)OC1=CC(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O[Si](C)(C)C)=C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)=C2)=CC(O[Si](C)(C)C)=C1O	5498.0	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,4TMS,isomer #51	C[Si](C)(C)OC1=CC(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O[Si](C)(C)C)=C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)=C2)=CC(O)=C1O[Si](C)(C)C	5458.8	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,4TMS,isomer #52	C[Si](C)(C)OC1=CC(C(=O)OC2=C(O)C=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@H]3OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C=C2O[Si](C)(C)C)=CC(O)=C1O	5359.6	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,4TMS,isomer #53	C[Si](C)(C)OC1=CC(C(=O)OC2=C(O)C=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@H]3OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C=C2O[Si](C)(C)C)=CC(O)=C1O	5336.0	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,4TMS,isomer #54	C[Si](C)(C)OC1=CC(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O)=C(OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)=C2)=CC(O)=C1O	5358.2	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,4TMS,isomer #55	C[Si](C)(C)OC1=CC(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O)=C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)=C2)=CC(O)=C1O	5336.6	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,4TMS,isomer #56	C[Si](C)(C)OC1=CC(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O)=C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)=C2)=CC(O[Si](C)(C)C)=C1O	5285.7	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,4TMS,isomer #57	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC(O)=C1OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1	5266.0	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,4TMS,isomer #58	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC(O)=C1OC(=O)C1=CC(O)=C(O)C(O)=C1	5447.5	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,4TMS,isomer #59	C[Si](C)(C)OC1=CC(C(=O)OC2=C(O)C=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@H]3OC(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C=C2O)=CC(O)=C1O	5346.2	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,4TMS,isomer #6	C[Si](C)(C)OC1=CC2=C(C[C@@H](OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)[C@@H](C3=CC(O)=C(OC(=O)C4=CC(O)=C(O)C(O)=C4)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	5286.3	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,4TMS,isomer #60	C[Si](C)(C)OC1=CC(C(=O)OC2=C(O)C=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@H]3OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C=C2O)=CC(O[Si](C)(C)C)=C1O	5293.7	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,4TMS,isomer #61	C[Si](C)(C)OC1=CC(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O)=C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)=C2)=CC(O[Si](C)(C)C)=C1O	5265.8	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,4TMS,isomer #62	C[Si](C)(C)OC1=CC(C(=O)OC2=C(O)C=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@H]3OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C=C2O)=CC(O[Si](C)(C)C)=C1O	5264.9	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,4TMS,isomer #63	C[Si](C)(C)OC1=CC(C(=O)OC2=C(O)C=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@H]3OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C=C2O)=CC(O)=C1O[Si](C)(C)C	5240.3	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,4TMS,isomer #64	C[Si](C)(C)OC1=CC(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O)=C(OC(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)=C2)=CC(O)=C1O	5345.9	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,4TMS,isomer #65	C[Si](C)(C)OC1=CC(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O)=C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O)=C2)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	5274.2	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,4TMS,isomer #66	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)[C@@H](C1=CC(O[Si](C)(C)C)=C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C)=C1)O2	5380.1	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,4TMS,isomer #67	C[Si](C)(C)OC1=CC(C(=O)OC2=C(O)C=C([C@H]3OC4=CC(O)=CC(O[Si](C)(C)C)=C4C[C@H]3OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C=C2O[Si](C)(C)C)=CC(O)=C1O	5222.7	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,4TMS,isomer #68	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)[C@@H](C1=CC(O)=C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)=C1)O2	5173.9	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,4TMS,isomer #69	C[Si](C)(C)OC1=CC(C(=O)OC2=C(O)C=C([C@H]3OC4=CC(O)=CC(O[Si](C)(C)C)=C4C[C@H]3OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C=C2O)=CC(O[Si](C)(C)C)=C1O	5180.5	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,4TMS,isomer #7	C[Si](C)(C)OC1=CC2=C(C[C@@H](OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)[C@@H](C3=CC(O)=C(OC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C)=C4)C(O)=C3)O2)C(O[Si](C)(C)C)=C1	5137.2	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,4TMS,isomer #70	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)[C@@H](C1=CC(O)=C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)=C1)O2	5147.8	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,4TMS,isomer #71	C[Si](C)(C)OC1=CC(C(=O)OC2=C(O[Si](C)(C)C)C=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@H]3OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C=C2O[Si](C)(C)C)=CC(O)=C1O	5371.0	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,4TMS,isomer #72	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(O[Si](C)(C)C)=C1OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1	5308.2	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,4TMS,isomer #73	C[Si](C)(C)OC1=CC(C(=O)OC2=C(O)C=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@H]3OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C=C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	5280.2	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,4TMS,isomer #74	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(O)=C1OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	5260.0	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,4TMS,isomer #75	C[Si](C)(C)OC1=CC(C(=O)OC2=C(O)C=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@H]3OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C=C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	5269.0	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,4TMS,isomer #76	C[Si](C)(C)OC1=CC(C(=O)OC2=C(O[Si](C)(C)C)C=C([C@H]3OC4=CC(O)=CC(O[Si](C)(C)C)=C4C[C@H]3OC(=O)C3=CC(O)=C(O)C(O)=C3)C=C2O[Si](C)(C)C)=CC(O)=C1O	5424.5	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,4TMS,isomer #77	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](OC(=O)C1=CC(O)=C(O)C(O)=C1)[C@@H](C1=CC(O[Si](C)(C)C)=C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(O[Si](C)(C)C)=C1)O2	5380.5	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,4TMS,isomer #78	C[Si](C)(C)OC1=CC(C(=O)OC2=C(O)C=C([C@H]3OC4=CC(O)=CC(O[Si](C)(C)C)=C4C[C@H]3OC(=O)C3=CC(O)=C(O)C(O)=C3)C=C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	5374.0	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,4TMS,isomer #79	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](OC(=O)C1=CC(O)=C(O)C(O)=C1)[C@@H](C1=CC(O)=C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O[Si](C)(C)C)=C1)O2	5339.3	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,4TMS,isomer #8	C[Si](C)(C)OC1=CC2=C(C[C@@H](OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)[C@@H](C3=CC(O)=C(OC(=O)C4=CC(O)=C(O[Si](C)(C)C)C(O)=C4)C(O)=C3)O2)C(O[Si](C)(C)C)=C1	5213.2	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,4TMS,isomer #80	C[Si](C)(C)OC1=CC(C(=O)OC2=C(O[Si](C)(C)C)C=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@H]3OC(=O)C3=CC(O)=C(O)C(O)=C3)C=C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	5494.1	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,4TMS,isomer #81	C[Si](C)(C)OC1=CC(C(=O)OC2=C(O[Si](C)(C)C)C=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@H]3OC(=O)C3=CC(O)=C(O)C(O)=C3)C=C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	5455.3	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,4TMS,isomer #82	C[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1OC(=O)C1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	5444.9	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,4TMS,isomer #83	C[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](OC(=O)C1=CC(O)=C(O)C(O)=C1)[C@@H](C1=CC(O)=C(OC(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(O)=C1)O2	5355.6	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,4TMS,isomer #9	C[Si](C)(C)OC1=CC2=C(C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@@H](C3=CC(O[Si](C)(C)C)=C(OC(=O)C4=CC(O)=C(O)C(O)=C4)C(O[Si](C)(C)C)=C3)O2)C(O[Si](C)(C)C)=C1	5446.2	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@@H](C3=CC(O)=C(OC(=O)C4=CC(O)=C(O)C(O)=C4)C(O)=C3)OC2=C1	6183.0	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O)=C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)=C2)=CC(O)=C1O	6234.5	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O)=C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)=C2)C=C1O	6253.8	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1OC(=O)C1=CC(O)=C(O)C(O)=C1	6177.6	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2=C(O)C=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@H]3OC(=O)C3=CC(O)=C(O)C(O)=C3)C=C2O)=CC(O)=C1O	6233.6	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2=C(O)C=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@H]3OC(=O)C3=CC(O)=C(O)C(O)=C3)C=C2O)C=C1O	6253.4	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](OC(=O)C1=CC(O)=C(O)C(O)=C1)[C@@H](C1=CC(O)=C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)=C1)O2	6155.4	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC2=C(C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@@H](C3=CC(O)=C(OC(=O)C4=CC(O)=C(O)C(O)=C4)C(O)=C3)O2)C(O[Si](C)(C)C(C)(C)C)=C1	6172.9	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O)=C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(O)=C2)=CC(O)=C1O	6323.9	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O)=C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1O	6320.5	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O)=C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)=C2)=CC(O)=C1O[Si](C)(C)C(C)(C)C	6271.9	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](OC(=O)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)[C@@H](C1=CC(O)=C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)=C1)O2	6202.9	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)=CC(O)=C1OC(=O)C1=CC(O)=C(O)C(O)=C1	6295.1	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2=C(O)C=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@H]3OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C=C2O)=CC(O)=C1O	6320.3	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2=C(O)C=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@H]3OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C=C2O)C=C1O	6344.3	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](OC(=O)C1=CC(O)=C(O)C(O)=C1)[C@@H](C1=CC(O)=C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C(C)(C)C)=C1)O2	6221.6	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1OC(=O)C1=CC(O)=C(O)C(O)=C1	6288.6	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2=C(O)C=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@H]3OC(=O)C3=CC(O)=C(O)C(O)=C3)C=C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	6285.7	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@@H](C3=CC(O)=C(OC(=O)C4=CC(O)=C(O)C(O)=C4)C(O[Si](C)(C)C(C)(C)C)=C3)OC2=C1	6271.9	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC([C@H]2OC3=CC(O)=CC(O)=C3C[C@H]2OC(=O)C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1OC(=O)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C1	6295.9	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2=C(O)C=C([C@H]3OC4=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C4C[C@H]3OC(=O)C3=CC(O)=C(O)C(O)=C3)C=C2O)=CC(O)=C1O	6206.3	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,2TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2=C(O)C=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@H]3OC(=O)C3=CC(O)=C(O)C(O)=C3)C=C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	6317.2	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,2TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2=C(O)C=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@H]3OC(=O)C3=CC(O)=C(O)C(O)=C3)C=C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	6269.0	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,2TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1C[C@@H](OC(=O)C1=CC(O)=C(O)C(O)=C1)[C@@H](C1=CC(O)=C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(O)=C1)O2	6204.5	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@@H](C3=CC(O)=C(OC(=O)C4=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C4)C(O)=C3)OC2=C1	6250.4	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@@H](C3=CC(O)=C(OC(=O)C4=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C4)C(O)=C3)OC2=C1	6258.5	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)[C@@H](C3=CC(O)=C(OC(=O)C4=CC(O)=C(O)C(O)=C4)C(O)=C3)OC2=C1	6251.3	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)[C@@H](C3=CC(O)=C(OC(=O)C4=CC(O)=C(O)C(O)=C4)C(O)=C3)OC2=C1	6257.0	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=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(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)=C2)=CC(O)=C1O	6205.1	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC(O)=C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O[Si](C)(C)C(C)(C)C)=C2)=CC(O)=C1O	6285.9	Semi standard non polar	33892256
(-)-Epigallocatechin 3,4'-di-gallate,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2=C(O)C=C([C@H]3OC4=CC(O)=CC(O)=C4C[C@H]3OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C=C2O)=CC(O)=C1O	6315.3	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 3,4'-di-gallate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-0900200000-17f493bbfb2708bdae51	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (-)-Epigallocatechin 3,4'-di-gallate GC-MS (1 TMS) - 70eV, Positive	splash10-0udi-1900021000-77f3cf8c7ffa70b81b33	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (-)-Epigallocatechin 3,4'-di-gallate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (-)-Epigallocatechin 3,4'-di-gallate GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (-)-Epigallocatechin 3,4'-di-gallate GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (-)-Epigallocatechin 3,4'-di-gallate GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (-)-Epigallocatechin 3,4'-di-gallate GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (-)-Epigallocatechin 3,4'-di-gallate GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (-)-Epigallocatechin 3,4'-di-gallate GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (-)-Epigallocatechin 3,4'-di-gallate GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (-)-Epigallocatechin 3,4'-di-gallate GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (-)-Epigallocatechin 3,4'-di-gallate GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (-)-Epigallocatechin 3,4'-di-gallate GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (-)-Epigallocatechin 3,4'-di-gallate GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (-)-Epigallocatechin 3,4'-di-gallate GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (-)-Epigallocatechin 3,4'-di-gallate GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (-)-Epigallocatechin 3,4'-di-gallate GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (-)-Epigallocatechin 3,4'-di-gallate GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (-)-Epigallocatechin 3,4'-di-gallate GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (-)-Epigallocatechin 3,4'-di-gallate GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (-)-Epigallocatechin 3,4'-di-gallate GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (-)-Epigallocatechin 3,4'-di-gallate GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (-)-Epigallocatechin 3,4'-di-gallate GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (-)-Epigallocatechin 3,4'-di-gallate GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (-)-Epigallocatechin 3,4'-di-gallate GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-10-16	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 3,4'-di-gallate 10V, Positive-QTOF	splash10-01pc-0900313000-08e42d45769c038b682c	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Epigallocatechin 3,4'-di-gallate 20V, Positive-QTOF	splash10-0uki-0901100000-ecbc856cd0ad3510b631	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Epigallocatechin 3,4'-di-gallate 40V, Positive-QTOF	splash10-0udr-1900000000-738699ad77f1d09ac22b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Epigallocatechin 3,4'-di-gallate 10V, Negative-QTOF	splash10-0a4i-0400319000-c9dde3b300b06c2cc7ba	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Epigallocatechin 3,4'-di-gallate 20V, Negative-QTOF	splash10-06fr-0911622000-61b4a545dfdb924e7619	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Epigallocatechin 3,4'-di-gallate 40V, Negative-QTOF	splash10-016r-0901000000-ab077fe39acb5df65658	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Epigallocatechin 3,4'-di-gallate 10V, Negative-QTOF	splash10-0a4i-0100908000-9608a19d30095c88c1e8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Epigallocatechin 3,4'-di-gallate 20V, Negative-QTOF	splash10-0fvl-0910231000-77033ff1f3a6ff06247f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Epigallocatechin 3,4'-di-gallate 40V, Negative-QTOF	splash10-004i-0911270000-87b15e80dc47b549ba17	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Epigallocatechin 3,4'-di-gallate 10V, Positive-QTOF	splash10-01ox-0302956000-6e90590a4d0928559a3b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Epigallocatechin 3,4'-di-gallate 20V, Positive-QTOF	splash10-0gw3-1911742000-ac98409008eb7bce541f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (-)-Epigallocatechin 3,4'-di-gallate 40V, Positive-QTOF	splash10-0v70-1910260000-79b9b16d8cd99eea1811	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB018844

KNApSAcK ID

C00008889

Chemspider ID

410665

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

467301

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 3,4'-di-gallate (HMDB0039298)

MOL for HMDB0039298 ((-)-Epigallocatechin 3,4'-di-gallate)

3D MOL for HMDB0039298 ((-)-Epigallocatechin 3,4'-di-gallate)

3D SDF for HMDB0039298 ((-)-Epigallocatechin 3,4'-di-gallate)

3D-SDF for HMDB0039298 ((-)-Epigallocatechin 3,4'-di-gallate)

PDB for HMDB0039298 ((-)-Epigallocatechin 3,4'-di-gallate)

3D PDB for HMDB0039298 ((-)-Epigallocatechin 3,4'-di-gallate)

SMILES for HMDB0039298 ((-)-Epigallocatechin 3,4'-di-gallate)

INCHI for HMDB0039298 ((-)-Epigallocatechin 3,4'-di-gallate)

Structure for HMDB0039298 ((-)-Epigallocatechin 3,4'-di-gallate)

3D Structure for HMDB0039298 ((-)-Epigallocatechin 3,4'-di-gallate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra