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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:35:27 UTC

Update Date

2022-03-07 02:56:07 UTC

HMDB ID

HMDB0039208

Secondary Accession Numbers

HMDB39208

Metabolite Identification

Common Name

8-C-Ascorbylepigallocatechin 3-gallate

Description

8-C-Ascorbylepigallocatechin 3-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. 8-C-Ascorbylepigallocatechin 3-gallate is found, on average, in the highest concentration within a few different foods, such as teas (Camellia sinensis), red tea, and herbal tea and in a lower concentration in green tea and black tea. This could make 8-C-ascorbylepigallocatechin 3-gallate a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 8-C-Ascorbylepigallocatechin 3-gallate.

Structure

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


  Mrv0541 05061310562D          

 45 50  0  0  0  0            999 V2000
    2.8572    4.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2596    4.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2840    3.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7477    2.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7846    2.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0656    0.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8677    2.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4793    4.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1257    2.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0043    1.8426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8460    1.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0155    5.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4179    5.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0644    3.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5281    2.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1924    2.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4436    1.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9430    2.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6019    2.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7959    5.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6864    3.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3209    3.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3823    2.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5406    3.1942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2860    3.1660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6246    1.2075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  2  0  0  0  0
  8  2  1  0  0  0  0
  9  3  2  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  2  0  0  0  0
 11 10  1  0  0  0  0
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 44 24  1  0  0  0  0
 44 26  1  0  0  0  0
 45 17  1  0  0  0  0
 45 28  1  0  0  0  0
M  END

HMDB0039208
     RDKit          3D
8-C-Ascorbylepigallocatechin 3-gallate
 69 74  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 05061310562D          

 45 50  0  0  0  0            999 V2000
    2.8572    4.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2596    4.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9542    6.7006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4668    3.7166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1870    1.8361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9337    3.9868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4848    3.0795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3272    1.3936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7233    3.1877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5406    3.1942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2860    3.1660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6246    1.2075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  2  0  0  0  0
  8  2  1  0  0  0  0
  9  3  2  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  2  0  0  0  0
 11 10  1  0  0  0  0
 12  1  1  0  0  0  0
 13  2  2  0  0  0  0
 14  3  1  0  0  0  0
 15  4  2  0  0  0  0
 16  7  1  0  0  0  0
 17  6  1  0  0  0  0
 18  5  1  0  0  0  0
 19 17  2  0  0  0  0
 20 12  2  0  0  0  0
 20 13  1  0  0  0  0
 21 14  2  0  0  0  0
 21 15  1  0  0  0  0
 22  8  1  0  0  0  0
 22 18  1  0  0  0  0
 23 10  2  0  0  0  0
 23 19  1  0  0  0  0
 24 16  1  0  0  0  0
 25  9  1  0  0  0  0
 27 19  1  0  0  0  0
 27 26  1  0  0  0  0
 28 24  1  0  0  0  0
 28 27  1  0  0  0  0
 29  7  1  0  0  0  0
 30 11  1  0  0  0  0
 31 12  1  0  0  0  0
 32 13  1  0  0  0  0
 33 14  1  0  0  0  0
 34 15  1  0  0  0  0
 35 16  1  0  0  0  0
 36 20  1  0  0  0  0
 37 21  1  0  0  0  0
 38 25  2  0  0  0  0
 39 26  2  0  0  0  0
 40 27  1  0  0  0  0
 41 28  1  0  0  0  0
 42 18  1  0  0  0  0
 42 25  1  0  0  0  0
 43 22  1  0  0  0  0
 43 23  1  0  0  0  0
 44 24  1  0  0  0  0
 44 26  1  0  0  0  0
 45 17  1  0  0  0  0
 45 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039208

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC(O)C1OC(=O)C2(O)C3=C(OC12O)C=C(O)C1=C3OC(C(C1)OC(=O)C1=CC(O)=C(O)C(O)=C1)C1=CC(O)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H24O17/c29-7-16(35)24-28(41)27(40,26(39)44-24)19-17(45-28)6-11(30)10-5-18(42-25(38)9-3-14(33)21(37)15(34)4-9)22(43-23(10)19)8-1-12(31)20(36)13(32)2-8/h1-4,6,16,18,22,24,29-37,40-41H,5,7H2

> <INCHI_KEY>
DKFWYWRZDCPNOB-UHFFFAOYSA-N

> <FORMULA>
C28H24O17

> <MOLECULAR_WEIGHT>
632.48

> <EXACT_MASS>
632.101349342

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
57.49036966666046

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
13-(1,2-dihydroxyethyl)-8,12,16-trihydroxy-15-oxo-4-(3,4,5-trihydroxyphenyl)-3,11,14-trioxatetracyclo[8.6.0.0²,⁷.0¹²,¹⁶]hexadeca-1(10),2(7),8-trien-5-yl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
0.93

> <JCHEM_LOGP>
0.6328447069999996

> <ALOGPS_LOGS>
-2.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.65485522892347

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.9763700054264

> <JCHEM_PKA_STRONGEST_BASIC>
-5.25580499645056

> <JCHEM_POLAR_SURFACE_AREA>
293.59000000000003

> <JCHEM_REFRACTIVITY>
142.73170000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.16e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
13-(1,2-dihydroxyethyl)-8,12,16-trihydroxy-15-oxo-4-(3,4,5-trihydroxyphenyl)-3,11,14-trioxatetracyclo[8.6.0.0²,⁷.0¹²,¹⁶]hexadeca-1(10),2(7),8-trien-5-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039208
     RDKit          3D
8-C-Ascorbylepigallocatechin 3-gallate
 69 74  0  0  0  0  0  0  0  0999 V2000
   -3.1796    0.0426    1.7694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6577   -0.5227    0.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7637   -0.9980   -0.1862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3735   -0.8329    0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7816   -2.2292    0.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6516   -2.0425    0.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2721   -2.8193    1.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5497   -3.8125    2.0881 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5992   -2.5568    1.7059 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3151   -1.5630    1.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6791   -0.7942    0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3504   -1.0381   -0.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6716   -0.2961   -1.1149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7236   -0.0820   -1.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0702    1.3408   -0.9935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0410    1.8793   -1.8054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    3.2078   -1.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3796    3.7621   -2.5415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7825    4.0370   -0.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1332    5.3973   -0.7167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8071    3.5131    0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1632    4.3071    0.9318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4567    2.1768   -0.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6678    0.1607   -0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5679    0.4233   -1.7492 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8157    1.3748    0.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9799    2.0444    1.0754 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1662    1.6939    0.3863 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9380    0.5700    0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0272    0.3701    1.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8126    1.5209    1.0715 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8717   -0.8443    0.7432 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1012   -1.9971    0.7183 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9795   -0.5659   -0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2309   -1.4758   -1.0620 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6528   -1.1397    1.1761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1114   -0.6687    0.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6718   -1.2831   -0.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0293   -1.4371   -0.6851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5858   -2.0506   -1.7791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8807   -0.9463    0.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2748   -1.0564    0.1827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3498   -0.3201    1.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2138    0.1640    2.3630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9713   -0.1838    1.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1946   -0.2973    0.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3372   -2.8366    0.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8607   -2.6590   -0.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0429   -4.3610    2.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0882   -3.1650    2.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1488   -0.4766   -2.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5728    1.2749   -2.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8823    3.2136   -3.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8406    5.7861   -1.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4204    5.2816    0.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3022    1.7315    0.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6432    0.6238   -1.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3908    0.7310   -0.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5971    0.2304    2.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4528    1.4606    0.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5992   -0.9531    1.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4601   -0.7370   -0.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3277   -2.6236    1.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3821   -1.9829   -1.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9997   -1.6641   -1.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0057   -2.4230   -2.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6295   -1.5176   -0.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9115    0.6273    3.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5798    0.3067    2.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 11 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 29 34  1  0
 34 35  1  0
 34 36  1  0
  2 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 39 41  2  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43 45  2  0
 14  4  1  0
 23 15  1  0
 34 24  1  0
 45 37  1  0
 12  6  1  0
 36 10  1  0
  4 46  1  0
  5 47  1  0
  5 48  1  0
  8 49  1  0
  9 50  1  0
 14 51  1  0
 16 52  1  0
 18 53  1  0
 20 54  1  0
 22 55  1  0
 23 56  1  0
 25 57  1  0
 29 58  1  0
 30 59  1  0
 31 60  1  0
 32 61  1  0
 32 62  1  0
 33 63  1  0
 35 64  1  0
 38 65  1  0
 40 66  1  0
 42 67  1  0
 44 68  1  0
 45 69  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       5.333   8.985   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.951   8.473   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.730   6.950   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.596   4.427   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.065   3.939   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.856   1.428   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.486   4.634   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.495   7.974   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.435   5.439   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.608   3.440   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.313   1.928   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.629  10.497   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.247   9.985   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.187   7.450   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.052   4.927   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.226   3.749   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.695   2.440   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.360   5.451   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.990   3.951   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.086  10.996   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.348   6.438   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.199   6.462   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.447   4.451   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.829   4.399   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.978   4.939   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.995   6.096   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.644   4.700   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.517   3.650   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -4.883   3.985   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       6.474   0.917   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       4.468  11.508   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       9.703  10.485   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      13.482   8.961   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      15.214   3.915   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -2.362   2.215   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       7.381  12.508   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      15.805   6.938   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       9.682   3.427   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       1.743   7.442   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       2.772   5.748   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -0.611   2.601   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       8.817   5.950   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       4.742   5.963   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -0.534   5.910   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       1.166   2.254   0.000  0.00  0.00           O+0
CONECT    1    8   12                                                       
CONECT    2    8   13                                                       
CONECT    3    9   14                                                       
CONECT    4    9   15                                                       
CONECT    5   10   18                                                       
CONECT    6   11   17                                                       
CONECT    7   16   29                                                       
CONECT    8    1    2   22                                                  
CONECT    9    3    4   25                                                  
CONECT   10    5   11   23                                                  
CONECT   11    6   10   30                                                  
CONECT   12    1   20   31                                                  
CONECT   13    2   20   32                                                  
CONECT   14    3   21   33                                                  
CONECT   15    4   21   34                                                  
CONECT   16    7   24   35                                                  
CONECT   17    6   19   45                                                  
CONECT   18    5   22   42                                                  
CONECT   19   17   23   27                                                  
CONECT   20   12   13   36                                                  
CONECT   21   14   15   37                                                  
CONECT   22    8   18   43                                                  
CONECT   23   10   19   43                                                  
CONECT   24   16   28   44                                                  
CONECT   25    9   38   42                                                  
CONECT   26   27   39   44                                                  
CONECT   27   19   26   28   40                                             
CONECT   28   24   27   41   45                                             
CONECT   29    7                                                            
CONECT   30   11                                                            
CONECT   31   12                                                            
CONECT   32   13                                                            
CONECT   33   14                                                            
CONECT   34   15                                                            
CONECT   35   16                                                            
CONECT   36   20                                                            
CONECT   37   21                                                            
CONECT   38   25                                                            
CONECT   39   26                                                            
CONECT   40   27                                                            
CONECT   41   28                                                            
CONECT   42   18   25                                                       
CONECT   43   22   23                                                       
CONECT   44   24   26                                                       
CONECT   45   17   28                                                       
MASTER        0    0    0    0    0    0    0    0   45    0  100    0
END

COMPND    HMDB0039208
HETATM    1  O1  UNL     1      -3.180   0.043   1.769  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.658  -0.523   0.759  1.00  0.00           C  
HETATM    3  O2  UNL     1      -2.764  -0.998  -0.186  1.00  0.00           O  
HETATM    4  C2  UNL     1      -1.374  -0.833   0.016  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.782  -2.229   0.119  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.652  -2.043   0.491  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.272  -2.819   1.445  1.00  0.00           C  
HETATM    8  O3  UNL     1       0.550  -3.812   2.088  1.00  0.00           O  
HETATM    9  C6  UNL     1       2.599  -2.557   1.706  1.00  0.00           C  
HETATM   10  C7  UNL     1       3.315  -1.563   1.059  1.00  0.00           C  
HETATM   11  C8  UNL     1       2.679  -0.794   0.108  1.00  0.00           C  
HETATM   12  C9  UNL     1       1.350  -1.038  -0.172  1.00  0.00           C  
HETATM   13  O4  UNL     1       0.672  -0.296  -1.115  1.00  0.00           O  
HETATM   14  C10 UNL     1      -0.724  -0.082  -1.117  1.00  0.00           C  
HETATM   15  C11 UNL     1      -1.070   1.341  -0.993  1.00  0.00           C  
HETATM   16  C12 UNL     1      -2.041   1.879  -1.805  1.00  0.00           C  
HETATM   17  C13 UNL     1      -2.401   3.208  -1.727  1.00  0.00           C  
HETATM   18  O5  UNL     1      -3.380   3.762  -2.542  1.00  0.00           O  
HETATM   19  C14 UNL     1      -1.782   4.037  -0.815  1.00  0.00           C  
HETATM   20  O6  UNL     1      -2.133   5.397  -0.717  1.00  0.00           O  
HETATM   21  C15 UNL     1      -0.807   3.513   0.006  1.00  0.00           C  
HETATM   22  O7  UNL     1      -0.163   4.307   0.932  1.00  0.00           O  
HETATM   23  C16 UNL     1      -0.457   2.177  -0.085  1.00  0.00           C  
HETATM   24  C17 UNL     1       3.668   0.161  -0.400  1.00  0.00           C  
HETATM   25  O8  UNL     1       3.568   0.423  -1.749  1.00  0.00           O  
HETATM   26  C18 UNL     1       3.816   1.375   0.432  1.00  0.00           C  
HETATM   27  O9  UNL     1       2.980   2.044   1.075  1.00  0.00           O  
HETATM   28  O10 UNL     1       5.166   1.694   0.386  1.00  0.00           O  
HETATM   29  C19 UNL     1       5.938   0.570   0.016  1.00  0.00           C  
HETATM   30  C20 UNL     1       7.027   0.370   1.049  1.00  0.00           C  
HETATM   31  O11 UNL     1       7.813   1.521   1.072  1.00  0.00           O  
HETATM   32  C21 UNL     1       7.872  -0.844   0.743  1.00  0.00           C  
HETATM   33  O12 UNL     1       7.101  -1.997   0.718  1.00  0.00           O  
HETATM   34  C22 UNL     1       4.979  -0.566  -0.072  1.00  0.00           C  
HETATM   35  O13 UNL     1       5.231  -1.476  -1.062  1.00  0.00           O  
HETATM   36  O14 UNL     1       4.653  -1.140   1.176  1.00  0.00           O  
HETATM   37  C23 UNL     1      -5.111  -0.669   0.596  1.00  0.00           C  
HETATM   38  C24 UNL     1      -5.672  -1.283  -0.499  1.00  0.00           C  
HETATM   39  C25 UNL     1      -7.029  -1.437  -0.685  1.00  0.00           C  
HETATM   40  O15 UNL     1      -7.586  -2.051  -1.779  1.00  0.00           O  
HETATM   41  C26 UNL     1      -7.881  -0.946   0.285  1.00  0.00           C  
HETATM   42  O16 UNL     1      -9.275  -1.056   0.183  1.00  0.00           O  
HETATM   43  C27 UNL     1      -7.350  -0.320   1.404  1.00  0.00           C  
HETATM   44  O17 UNL     1      -8.214   0.164   2.363  1.00  0.00           O  
HETATM   45  C28 UNL     1      -5.971  -0.184   1.556  1.00  0.00           C  
HETATM   46  H1  UNL     1      -1.195  -0.297   0.993  1.00  0.00           H  
HETATM   47  H2  UNL     1      -1.337  -2.837   0.842  1.00  0.00           H  
HETATM   48  H3  UNL     1      -0.861  -2.659  -0.921  1.00  0.00           H  
HETATM   49  H4  UNL     1       1.043  -4.361   2.782  1.00  0.00           H  
HETATM   50  H5  UNL     1       3.088  -3.165   2.454  1.00  0.00           H  
HETATM   51  H6  UNL     1      -1.149  -0.477  -2.057  1.00  0.00           H  
HETATM   52  H7  UNL     1      -2.573   1.275  -2.553  1.00  0.00           H  
HETATM   53  H8  UNL     1      -3.882   3.214  -3.240  1.00  0.00           H  
HETATM   54  H9  UNL     1      -2.841   5.786  -1.309  1.00  0.00           H  
HETATM   55  H10 UNL     1      -0.420   5.282   0.997  1.00  0.00           H  
HETATM   56  H11 UNL     1       0.302   1.732   0.542  1.00  0.00           H  
HETATM   57  H12 UNL     1       2.643   0.624  -1.988  1.00  0.00           H  
HETATM   58  H13 UNL     1       6.391   0.731  -0.968  1.00  0.00           H  
HETATM   59  H14 UNL     1       6.597   0.230   2.062  1.00  0.00           H  
HETATM   60  H15 UNL     1       8.453   1.461   0.298  1.00  0.00           H  
HETATM   61  H16 UNL     1       8.599  -0.953   1.575  1.00  0.00           H  
HETATM   62  H17 UNL     1       8.460  -0.737  -0.178  1.00  0.00           H  
HETATM   63  H18 UNL     1       7.328  -2.624   1.476  1.00  0.00           H  
HETATM   64  H19 UNL     1       4.382  -1.983  -1.248  1.00  0.00           H  
HETATM   65  H20 UNL     1      -5.000  -1.664  -1.253  1.00  0.00           H  
HETATM   66  H21 UNL     1      -7.006  -2.423  -2.510  1.00  0.00           H  
HETATM   67  H22 UNL     1      -9.629  -1.518  -0.644  1.00  0.00           H  
HETATM   68  H23 UNL     1      -7.911   0.627   3.198  1.00  0.00           H  
HETATM   69  H24 UNL     1      -5.580   0.307   2.435  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   37
CONECT    3    4
CONECT    4    5   14   46
CONECT    5    6   47   48
CONECT    6    7    7   12
CONECT    7    8    9
CONECT    8   49
CONECT    9   10   10   50
CONECT   10   11   36
CONECT   11   12   12   24
CONECT   12   13
CONECT   13   14
CONECT   14   15   51
CONECT   15   16   16   23
CONECT   16   17   52
CONECT   17   18   19   19
CONECT   18   53
CONECT   19   20   21
CONECT   20   54
CONECT   21   22   23   23
CONECT   22   55
CONECT   23   56
CONECT   24   25   26   34
CONECT   25   57
CONECT   26   27   27   28
CONECT   28   29
CONECT   29   30   34   58
CONECT   30   31   32   59
CONECT   31   60
CONECT   32   33   61   62
CONECT   33   63
CONECT   34   35   36
CONECT   35   64
CONECT   37   38   38   45
CONECT   38   39   65
CONECT   39   40   41   41
CONECT   40   66
CONECT   41   42   43
CONECT   42   67
CONECT   43   44   45   45
CONECT   44   68
CONECT   45   69
END

HMDB0039208
     RDKit          3D
8-C-Ascorbylepigallocatechin 3-gallate
 69 74  0  0  0  0  0  0  0  0999 V2000
   -3.1796    0.0426    1.7694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6577   -0.5227    0.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7637   -0.9980   -0.1862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3735   -0.8329    0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7816   -2.2292    0.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6516   -2.0425    0.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2721   -2.8193    1.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5497   -3.8125    2.0881 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5992   -2.5568    1.7059 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3151   -1.5630    1.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6791   -0.7942    0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3504   -1.0381   -0.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6716   -0.2961   -1.1149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7236   -0.0820   -1.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0702    1.3408   -0.9935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0410    1.8793   -1.8054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013    3.2078   -1.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3796    3.7621   -2.5415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7825    4.0370   -0.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1332    5.3973   -0.7167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8071    3.5131    0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1632    4.3071    0.9318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4567    2.1768   -0.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6678    0.1607   -0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5679    0.4233   -1.7492 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8157    1.3748    0.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9799    2.0444    1.0754 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1662    1.6939    0.3863 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9380    0.5700    0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0272    0.3701    1.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8126    1.5209    1.0715 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8717   -0.8443    0.7432 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1012   -1.9971    0.7183 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9795   -0.5659   -0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2309   -1.4758   -1.0620 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6528   -1.1397    1.1761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1114   -0.6687    0.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6718   -1.2831   -0.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0293   -1.4371   -0.6851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5858   -2.0506   -1.7791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8807   -0.9463    0.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2748   -1.0564    0.1827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3498   -0.3201    1.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2138    0.1640    2.3630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9713   -0.1838    1.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1946   -0.2973    0.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3372   -2.8366    0.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8607   -2.6590   -0.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0429   -4.3610    2.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0882   -3.1650    2.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1488   -0.4766   -2.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5728    1.2749   -2.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8823    3.2136   -3.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8406    5.7861   -1.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4204    5.2816    0.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3022    1.7315    0.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6432    0.6238   -1.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3908    0.7310   -0.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5971    0.2304    2.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4528    1.4606    0.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5992   -0.9531    1.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4601   -0.7370   -0.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3277   -2.6236    1.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3821   -1.9829   -1.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9997   -1.6641   -1.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0057   -2.4230   -2.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6295   -1.5176   -0.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9115    0.6273    3.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5798    0.3067    2.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 11 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 29 34  1  0
 34 35  1  0
 34 36  1  0
  2 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 39 41  2  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43 45  2  0
 14  4  1  0
 23 15  1  0
 34 24  1  0
 45 37  1  0
 12  6  1  0
 36 10  1  0
  4 46  1  0
  5 47  1  0
  5 48  1  0
  8 49  1  0
  9 50  1  0
 14 51  1  0
 16 52  1  0
 18 53  1  0
 20 54  1  0
 22 55  1  0
 23 56  1  0
 25 57  1  0
 29 58  1  0
 30 59  1  0
 31 60  1  0
 32 61  1  0
 32 62  1  0
 33 63  1  0
 35 64  1  0
 38 65  1  0
 40 66  1  0
 42 67  1  0
 44 68  1  0
 45 69  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
8-C-Ascorbylepigallocatechin 3-gallic acid	Generator
8-C-Ascorbyl epigallocatechin 3-O-gallate	HMDB
8-C-Ascorbylepigallocatechin 3-O-gallate	HMDB
13-(1,2-Dihydroxyethyl)-8,12,16-trihydroxy-15-oxo-4-(3,4,5-trihydroxyphenyl)-3,11,14-trioxatetracyclo[8.6.0.0²,⁷.0¹²,¹⁶]hexadeca-1(10),2(7),8-trien-5-yl 3,4,5-trihydroxybenzoic acid	Generator

Chemical Formula

C₂₈H₂₄O₁₇

Average Molecular Weight

632.48

Monoisotopic Molecular Weight

632.101349342

IUPAC Name

13-(1,2-dihydroxyethyl)-8,12,16-trihydroxy-15-oxo-4-(3,4,5-trihydroxyphenyl)-3,11,14-trioxatetracyclo[8.6.0.0²,⁷.0¹²,¹⁶]hexadeca-1(10),2(7),8-trien-5-yl 3,4,5-trihydroxybenzoate

Traditional Name

13-(1,2-dihydroxyethyl)-8,12,16-trihydroxy-15-oxo-4-(3,4,5-trihydroxyphenyl)-3,11,14-trioxatetracyclo[8.6.0.0²,⁷.0¹²,¹⁶]hexadeca-1(10),2(7),8-trien-5-yl 3,4,5-trihydroxybenzoate

CAS Registry Number

126715-87-5

SMILES

OCC(O)C1OC(=O)C2(O)C3=C(OC12O)C=C(O)C1=C3OC(C(C1)OC(=O)C1=CC(O)=C(O)C(O)=C1)C1=CC(O)=C(O)C(O)=C1

InChI Identifier

InChI=1S/C28H24O17/c29-7-16(35)24-28(41)27(40,26(39)44-24)19-17(45-28)6-11(30)10-5-18(42-25(38)9-3-14(33)21(37)15(34)4-9)22(43-23(10)19)8-1-12(31)20(36)13(32)2-8/h1-4,6,16,18,22,24,29-37,40-41H,5,7H2

InChI Key

DKFWYWRZDCPNOB-UHFFFAOYSA-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
Epigallocatechin
Hydroxyflavonoid
5-hydroxyflavonoid
4'-hydroxyflavonoid
3'-hydroxyflavonoid
Galloyl ester
Gallic acid or derivatives
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid alkyl ester
P-hydroxybenzoic acid ester
Benzoate ester
Chromane
Benzopyran
1-benzopyran
Benzenetriol
Coumaran
Benzoic acid or derivatives
Pyrogallol derivative
Benzoyl
Furofuran
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Gamma butyrolactone
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Benzenoid
Tertiary alcohol
Tetrahydrofuran
Lactone
Hemiacetal
Secondary alcohol
Carboxylic acid ester
Polyol
Ether
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Primary alcohol
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Extracellular (HMDB: HMDB0039208)

Cellular substructure

Extracellular (HMDB: HMDB0039208)
Cytoplasm (HMDB: HMDB0039208)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039208)

Source

Exogenous

Food

Food (HMDB: HMDB0039208)

Tea

Endogenous

Plant

Plant (HMDB: HMDB0039208)

Not Available

Nutrient (HMDB: HMDB0039208)

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	1.16 g/L	ALOGPS
logP	0.93	ALOGPS
logP	0.63	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	7.98	ChemAxon
pKa (Strongest Basic)	-5.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	293.59 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	142.73 m³·mol⁻¹	ChemAxon
Polarizability	57.49 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	240.487	31661259
DarkChem	[M-H]-	232.442	31661259
DeepCCS	[M-2H]-	262.82	30932474
DeepCCS	[M+Na]+	237.009	30932474
AllCCS	[M+H]+	235.5	32859911
AllCCS	[M+H-H2O]+	234.2	32859911
AllCCS	[M+NH4]+	236.6	32859911
AllCCS	[M+Na]+	236.9	32859911
AllCCS	[M-H]-	237.5	32859911
AllCCS	[M+Na-2H]-	239.7	32859911
AllCCS	[M+HCOO]-	242.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
8-C-Ascorbylepigallocatechin 3-gallate	OCC(O)C1OC(=O)C2(O)C3=C(OC12O)C=C(O)C1=C3OC(C(C1)OC(=O)C1=CC(O)=C(O)C(O)=C1)C1=CC(O)=C(O)C(O)=C1	6771.7	Standard polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate	OCC(O)C1OC(=O)C2(O)C3=C(OC12O)C=C(O)C1=C3OC(C(C1)OC(=O)C1=CC(O)=C(O)C(O)=C1)C1=CC(O)=C(O)C(O)=C1	4960.1	Standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate	OCC(O)C1OC(=O)C2(O)C3=C(OC12O)C=C(O)C1=C3OC(C(C1)OC(=O)C1=CC(O)=C(O)C(O)=C1)C1=CC(O)=C(O)C(O)=C1	5849.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
8-C-Ascorbylepigallocatechin 3-gallate,1TMS,isomer #1	C[Si](C)(C)OCC(O)C1OC(=O)C2(O)C3=C(C=C(O)C4=C3OC(C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C4)OC12O	5693.1	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,1TMS,isomer #2	C[Si](C)(C)OC(CO)C1OC(=O)C2(O)C3=C(C=C(O)C4=C3OC(C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C4)OC12O	5665.8	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,1TMS,isomer #3	C[Si](C)(C)OC12C(=O)OC(C(O)CO)C1(O)OC1=CC(O)=C3CC(OC(=O)C4=CC(O)=C(O)C(O)=C4)C(C4=CC(O)=C(O)C(O)=C4)OC3=C12	5802.1	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,1TMS,isomer #4	C[Si](C)(C)OC12OC3=CC(O)=C4CC(OC(=O)C5=CC(O)=C(O)C(O)=C5)C(C5=CC(O)=C(O)C(O)=C5)OC4=C3C1(O)C(=O)OC2C(O)CO	5758.8	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,1TMS,isomer #5	C[Si](C)(C)OC1=CC2=C(C3=C1CC(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(C1=CC(O)=C(O)C(O)=C1)O3)C1(O)C(=O)OC(C(O)CO)C1(O)O2	5663.5	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,1TMS,isomer #6	C[Si](C)(C)OC1=CC(C(=O)OC2CC3=C(O)C=C4OC5(O)C(C(O)CO)OC(=O)C5(O)C4=C3OC2C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	5666.2	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,1TMS,isomer #7	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2CC3=C(O)C=C4OC5(O)C(C(O)CO)OC(=O)C5(O)C4=C3OC2C2=CC(O)=C(O)C(O)=C2)C=C1O	5607.2	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,1TMS,isomer #8	C[Si](C)(C)OC1=CC(C2OC3=C(CC2OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)=CC2=C3C3(O)C(=O)OC(C(O)CO)C3(O)O2)=CC(O)=C1O	5667.7	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,1TMS,isomer #9	C[Si](C)(C)OC1=C(O)C=C(C2OC3=C(CC2OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)=CC2=C3C3(O)C(=O)OC(C(O)CO)C3(O)O2)C=C1O	5613.3	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,2TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)C1OC(=O)C2(O)C3=C(C=C(O)C4=C3OC(C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C4)OC12O	5574.5	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,2TMS,isomer #10	C[Si](C)(C)OC1=CC2=C(C3=C1CC(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(C1=CC(O)=C(O)C(O)=C1)O3)C1(O)C(=O)OC(C(CO)O[Si](C)(C)C)C1(O)O2	5497.3	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,2TMS,isomer #11	C[Si](C)(C)OC1=CC(C2OC3=C(CC2OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)=CC2=C3C3(O)C(=O)OC(C(CO)O[Si](C)(C)C)C3(O)O2)=CC(O)=C1O	5495.4	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,2TMS,isomer #12	C[Si](C)(C)OC1=C(O)C=C(C2OC3=C(CC2OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)=CC2=C3C3(O)C(=O)OC(C(CO)O[Si](C)(C)C)C3(O)O2)C=C1O	5455.4	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,2TMS,isomer #13	C[Si](C)(C)OC1=CC(C(=O)OC2CC3=C(O)C=C4OC5(O)C(C(CO)O[Si](C)(C)C)OC(=O)C5(O)C4=C3OC2C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	5493.5	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,2TMS,isomer #14	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2CC3=C(O)C=C4OC5(O)C(C(CO)O[Si](C)(C)C)OC(=O)C5(O)C4=C3OC2C2=CC(O)=C(O)C(O)=C2)C=C1O	5449.6	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,2TMS,isomer #15	C[Si](C)(C)OC(CO)C1OC(=O)C2(O)C3=C(C=C(O)C4=C3OC(C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C4)OC12O[Si](C)(C)C	5586.9	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,2TMS,isomer #16	C[Si](C)(C)OC12C(=O)OC(C(O)CO)C1(O[Si](C)(C)C)OC1=CC(O)=C3CC(OC(=O)C4=CC(O)=C(O)C(O)=C4)C(C4=CC(O)=C(O)C(O)=C4)OC3=C12	5705.0	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,2TMS,isomer #17	C[Si](C)(C)OC1=CC2=C(C3=C1CC(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(C1=CC(O)=C(O)C(O)=C1)O3)C1(O[Si](C)(C)C)C(=O)OC(C(O)CO)C1(O)O2	5607.7	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,2TMS,isomer #18	C[Si](C)(C)OC1=CC(C2OC3=C(CC2OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)=CC2=C3C3(O[Si](C)(C)C)C(=O)OC(C(O)CO)C3(O)O2)=CC(O)=C1O	5604.6	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,2TMS,isomer #19	C[Si](C)(C)OC1=C(O)C=C(C2OC3=C(CC2OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)=CC2=C3C3(O[Si](C)(C)C)C(=O)OC(C(O)CO)C3(O)O2)C=C1O	5560.3	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,2TMS,isomer #2	C[Si](C)(C)OCC(O)C1OC(=O)C2(O[Si](C)(C)C)C3=C(C=C(O)C4=C3OC(C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C4)OC12O	5638.2	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,2TMS,isomer #20	C[Si](C)(C)OC1=CC(C(=O)OC2CC3=C(O)C=C4OC5(O)C(C(O)CO)OC(=O)C5(O[Si](C)(C)C)C4=C3OC2C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	5601.4	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,2TMS,isomer #21	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2CC3=C(O)C=C4OC5(O)C(C(O)CO)OC(=O)C5(O[Si](C)(C)C)C4=C3OC2C2=CC(O)=C(O)C(O)=C2)C=C1O	5550.5	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,2TMS,isomer #22	C[Si](C)(C)OC1=CC2=C(C3=C1CC(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(C1=CC(O)=C(O)C(O)=C1)O3)C1(O)C(=O)OC(C(O)CO)C1(O[Si](C)(C)C)O2	5594.1	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,2TMS,isomer #23	C[Si](C)(C)OC1=CC(C2OC3=C(CC2OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)=CC2=C3C3(O)C(=O)OC(C(O)CO)C3(O[Si](C)(C)C)O2)=CC(O)=C1O	5601.8	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,2TMS,isomer #24	C[Si](C)(C)OC1=C(O)C=C(C2OC3=C(CC2OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)=CC2=C3C3(O)C(=O)OC(C(O)CO)C3(O[Si](C)(C)C)O2)C=C1O	5570.2	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,2TMS,isomer #25	C[Si](C)(C)OC1=CC(C(=O)OC2CC3=C(O)C=C4OC5(O[Si](C)(C)C)C(C(O)CO)OC(=O)C5(O)C4=C3OC2C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	5599.5	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,2TMS,isomer #26	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2CC3=C(O)C=C4OC5(O[Si](C)(C)C)C(C(O)CO)OC(=O)C5(O)C4=C3OC2C2=CC(O)=C(O)C(O)=C2)C=C1O	5558.7	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,2TMS,isomer #27	C[Si](C)(C)OC1=CC(C(=O)OC2CC3=C(O[Si](C)(C)C)C=C4OC5(O)C(C(O)CO)OC(=O)C5(O)C4=C3OC2C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	5493.5	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,2TMS,isomer #28	C[Si](C)(C)OC1=CC2=C(C3=C1CC(OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)C(C1=CC(O)=C(O)C(O)=C1)O3)C1(O)C(=O)OC(C(O)CO)C1(O)O2	5465.5	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,2TMS,isomer #29	C[Si](C)(C)OC1=CC(C2OC3=C(CC2OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C)=CC2=C3C3(O)C(=O)OC(C(O)CO)C3(O)O2)=CC(O)=C1O	5493.3	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,2TMS,isomer #3	C[Si](C)(C)OCC(O)C1OC(=O)C2(O)C3=C(C=C(O[Si](C)(C)C)C4=C3OC(C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C4)OC12O	5516.9	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,2TMS,isomer #30	C[Si](C)(C)OC1=CC2=C(C3=C1CC(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)O3)C1(O)C(=O)OC(C(O)CO)C1(O)O2	5463.1	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,2TMS,isomer #31	C[Si](C)(C)OC1=CC(C(=O)OC2CC3=C(O)C=C4OC5(O)C(C(O)CO)OC(=O)C5(O)C4=C3OC2C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=CC(O)=C1O	5495.4	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,2TMS,isomer #32	C[Si](C)(C)OC1=CC(C(=O)OC2CC3=C(O)C=C4OC5(O)C(C(O)CO)OC(=O)C5(O)C4=C3OC2C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(O)=C1O	5483.5	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,2TMS,isomer #33	C[Si](C)(C)OC1=CC(C(=O)OC2CC3=C(O)C=C4OC5(O)C(C(O)CO)OC(=O)C5(O)C4=C3OC2C2=CC(O)=C(O)C(O)=C2)=CC(O[Si](C)(C)C)=C1O	5540.2	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,2TMS,isomer #34	C[Si](C)(C)OC1=CC(C(=O)OC2CC3=C(O)C=C4OC5(O)C(C(O)CO)OC(=O)C5(O)C4=C3OC2C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O[Si](C)(C)C	5474.3	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,2TMS,isomer #35	C[Si](C)(C)OC1=CC(C2OC3=C(CC2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O)=CC2=C3C3(O)C(=O)OC(C(O)CO)C3(O)O2)=CC(O)=C1O	5483.7	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,2TMS,isomer #36	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2CC3=C(O)C=C4OC5(O)C(C(O)CO)OC(=O)C5(O)C4=C3OC2C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C=C1O	5489.5	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,2TMS,isomer #37	C[Si](C)(C)OC1=CC(C2OC3=C(CC2OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)=CC2=C3C3(O)C(=O)OC(C(O)CO)C3(O)O2)=CC(O[Si](C)(C)C)=C1O	5518.1	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,2TMS,isomer #38	C[Si](C)(C)OC1=CC(C2OC3=C(CC2OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)=CC2=C3C3(O)C(=O)OC(C(O)CO)C3(O)O2)=CC(O)=C1O[Si](C)(C)C	5477.2	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,2TMS,isomer #4	C[Si](C)(C)OCC(O)C1OC(=O)C2(O)C3=C(C=C(O)C4=C3OC(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C4)OC12O	5513.8	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,2TMS,isomer #5	C[Si](C)(C)OCC(O)C1OC(=O)C2(O)C3=C(C=C(O)C4=C3OC(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C4)OC12O	5482.0	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,2TMS,isomer #6	C[Si](C)(C)OCC(O)C1OC(=O)C2(O)C3=C(C=C(O)C4=C3OC(C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C4)OC12O	5515.9	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,2TMS,isomer #7	C[Si](C)(C)OCC(O)C1OC(=O)C2(O)C3=C(C=C(O)C4=C3OC(C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C4)OC12O	5481.4	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,2TMS,isomer #8	C[Si](C)(C)OCC(O)C1OC(=O)C2(O)C3=C(C=C(O)C4=C3OC(C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C4)OC12O[Si](C)(C)C	5615.3	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,2TMS,isomer #9	C[Si](C)(C)OC(CO)C1OC(=O)C2(O[Si](C)(C)C)C3=C(C=C(O)C4=C3OC(C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C4)OC12O	5613.0	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,3TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)C1OC(=O)C2(O[Si](C)(C)C)C3=C(C=C(O)C4=C3OC(C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C4)OC12O	5509.0	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,3TMS,isomer #10	C[Si](C)(C)OCC(O)C1OC(=O)C2(O[Si](C)(C)C)C3=C(C=C(O)C4=C3OC(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C4)OC12O	5407.1	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,3TMS,isomer #100	C[Si](C)(C)OC1=CC(C2OC3=C(CC2OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)=CC2=C3C3(O)C(=O)OC(C(O)CO)C3(O)O2)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	5387.7	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,3TMS,isomer #11	C[Si](C)(C)OCC(O)C1OC(=O)C2(O[Si](C)(C)C)C3=C(C=C(O)C4=C3OC(C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C4)OC12O	5444.0	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,3TMS,isomer #12	C[Si](C)(C)OCC(O)C1OC(=O)C2(O[Si](C)(C)C)C3=C(C=C(O)C4=C3OC(C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C4)OC12O	5405.1	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,3TMS,isomer #13	C[Si](C)(C)OCC(O)C1OC(=O)C2(O[Si](C)(C)C)C3=C(C=C(O)C4=C3OC(C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C4)OC12O[Si](C)(C)C	5545.3	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,3TMS,isomer #14	C[Si](C)(C)OCC(O)C1OC(=O)C2(O)C3=C(C=C(O[Si](C)(C)C)C4=C3OC(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C4)OC12O	5338.9	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,3TMS,isomer #15	C[Si](C)(C)OCC(O)C1OC(=O)C2(O)C3=C(C=C(O[Si](C)(C)C)C4=C3OC(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C4)OC12O	5311.4	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,3TMS,isomer #16	C[Si](C)(C)OCC(O)C1OC(=O)C2(O)C3=C(C=C(O[Si](C)(C)C)C4=C3OC(C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C4)OC12O	5345.3	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,3TMS,isomer #17	C[Si](C)(C)OCC(O)C1OC(=O)C2(O)C3=C(C=C(O[Si](C)(C)C)C4=C3OC(C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C4)OC12O	5312.8	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,3TMS,isomer #18	C[Si](C)(C)OCC(O)C1OC(=O)C2(O)C3=C(C=C(O[Si](C)(C)C)C4=C3OC(C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C4)OC12O[Si](C)(C)C	5439.4	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,3TMS,isomer #19	C[Si](C)(C)OCC(O)C1OC(=O)C2(O)C3=C(C=C(O)C4=C3OC(C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C4)OC12O	5363.7	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,3TMS,isomer #2	C[Si](C)(C)OCC(O[Si](C)(C)C)C1OC(=O)C2(O)C3=C(C=C(O[Si](C)(C)C)C4=C3OC(C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C4)OC12O	5413.4	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,3TMS,isomer #20	C[Si](C)(C)OCC(O)C1OC(=O)C2(O)C3=C(C=C(O)C4=C3OC(C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C4)OC12O	5345.7	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,3TMS,isomer #21	C[Si](C)(C)OCC(O)C1OC(=O)C2(O)C3=C(C=C(O)C4=C3OC(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C4)OC12O	5328.4	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,3TMS,isomer #22	C[Si](C)(C)OCC(O)C1OC(=O)C2(O)C3=C(C=C(O)C4=C3OC(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C4)OC12O	5298.0	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,3TMS,isomer #23	C[Si](C)(C)OCC(O)C1OC(=O)C2(O)C3=C(C=C(O)C4=C3OC(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C4)OC12O[Si](C)(C)C	5440.4	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,3TMS,isomer #24	C[Si](C)(C)OCC(O)C1OC(=O)C2(O)C3=C(C=C(O)C4=C3OC(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C4)OC12O	5308.2	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,3TMS,isomer #25	C[Si](C)(C)OCC(O)C1OC(=O)C2(O)C3=C(C=C(O)C4=C3OC(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C4)OC12O	5322.8	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,3TMS,isomer #26	C[Si](C)(C)OCC(O)C1OC(=O)C2(O)C3=C(C=C(O)C4=C3OC(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C4)OC12O[Si](C)(C)C	5421.2	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,3TMS,isomer #27	C[Si](C)(C)OCC(O)C1OC(=O)C2(O)C3=C(C=C(O)C4=C3OC(C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C4)OC12O	5388.8	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,3TMS,isomer #28	C[Si](C)(C)OCC(O)C1OC(=O)C2(O)C3=C(C=C(O)C4=C3OC(C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C4)OC12O	5349.7	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,3TMS,isomer #29	C[Si](C)(C)OCC(O)C1OC(=O)C2(O)C3=C(C=C(O)C4=C3OC(C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C4)OC12O[Si](C)(C)C	5444.2	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,3TMS,isomer #3	C[Si](C)(C)OCC(O[Si](C)(C)C)C1OC(=O)C2(O)C3=C(C=C(O)C4=C3OC(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C4)OC12O	5399.8	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,3TMS,isomer #30	C[Si](C)(C)OCC(O)C1OC(=O)C2(O)C3=C(C=C(O)C4=C3OC(C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C4)OC12O[Si](C)(C)C	5417.8	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,3TMS,isomer #31	C[Si](C)(C)OC1=CC2=C(C3=C1CC(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(C1=CC(O)=C(O)C(O)=C1)O3)C1(O[Si](C)(C)C)C(=O)OC(C(CO)O[Si](C)(C)C)C1(O)O2	5433.7	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,3TMS,isomer #32	C[Si](C)(C)OC1=CC(C2OC3=C(CC2OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)=CC2=C3C3(O[Si](C)(C)C)C(=O)OC(C(CO)O[Si](C)(C)C)C3(O)O2)=CC(O)=C1O	5429.7	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,3TMS,isomer #33	C[Si](C)(C)OC1=C(O)C=C(C2OC3=C(CC2OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)=CC2=C3C3(O[Si](C)(C)C)C(=O)OC(C(CO)O[Si](C)(C)C)C3(O)O2)C=C1O	5392.0	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,3TMS,isomer #34	C[Si](C)(C)OC1=CC(C(=O)OC2CC3=C(O)C=C4OC5(O)C(C(CO)O[Si](C)(C)C)OC(=O)C5(O[Si](C)(C)C)C4=C3OC2C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	5428.0	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,3TMS,isomer #35	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2CC3=C(O)C=C4OC5(O)C(C(CO)O[Si](C)(C)C)OC(=O)C5(O[Si](C)(C)C)C4=C3OC2C2=CC(O)=C(O)C(O)=C2)C=C1O	5387.0	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,3TMS,isomer #36	C[Si](C)(C)OC(CO)C1OC(=O)C2(O[Si](C)(C)C)C3=C(C=C(O)C4=C3OC(C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C4)OC12O[Si](C)(C)C	5526.0	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,3TMS,isomer #37	C[Si](C)(C)OC1=CC(C(=O)OC2CC3=C(O[Si](C)(C)C)C=C4OC5(O)C(C(CO)O[Si](C)(C)C)OC(=O)C5(O)C4=C3OC2C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	5334.5	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,3TMS,isomer #38	C[Si](C)(C)OC1=CC2=C(C3=C1CC(OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)C(C1=CC(O)=C(O)C(O)=C1)O3)C1(O)C(=O)OC(C(CO)O[Si](C)(C)C)C1(O)O2	5300.3	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,3TMS,isomer #39	C[Si](C)(C)OC1=CC(C2OC3=C(CC2OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C)=CC2=C3C3(O)C(=O)OC(C(CO)O[Si](C)(C)C)C3(O)O2)=CC(O)=C1O	5332.5	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,3TMS,isomer #4	C[Si](C)(C)OCC(O[Si](C)(C)C)C1OC(=O)C2(O)C3=C(C=C(O)C4=C3OC(C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C4)OC12O	5362.7	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,3TMS,isomer #40	C[Si](C)(C)OC1=CC2=C(C3=C1CC(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)O3)C1(O)C(=O)OC(C(CO)O[Si](C)(C)C)C1(O)O2	5299.3	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,3TMS,isomer #41	C[Si](C)(C)OC1=CC2=C(C3=C1CC(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(C1=CC(O)=C(O)C(O)=C1)O3)C1(O)C(=O)OC(C(CO)O[Si](C)(C)C)C1(O[Si](C)(C)C)O2	5423.1	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,3TMS,isomer #42	C[Si](C)(C)OC1=CC(C2OC3=C(CC2OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)=CC2=C3C3(O)C(=O)OC(C(CO)O[Si](C)(C)C)C3(O[Si](C)(C)C)O2)=CC(O)=C1O	5423.4	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,3TMS,isomer #43	C[Si](C)(C)OC1=CC(C(=O)OC2CC3=C(O)C=C4OC5(O)C(C(CO)O[Si](C)(C)C)OC(=O)C5(O)C4=C3OC2C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=CC(O)=C1O	5311.8	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,3TMS,isomer #44	C[Si](C)(C)OC1=CC(C2OC3=C(CC2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O)=CC2=C3C3(O)C(=O)OC(C(CO)O[Si](C)(C)C)C3(O)O2)=CC(O)=C1O	5285.3	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,3TMS,isomer #45	C[Si](C)(C)OC1=CC(C2OC3=C(CC2OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)=CC2=C3C3(O)C(=O)OC(C(CO)O[Si](C)(C)C)C3(O)O2)=CC(O[Si](C)(C)C)=C1O	5351.8	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,3TMS,isomer #46	C[Si](C)(C)OC1=CC(C2OC3=C(CC2OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)=CC2=C3C3(O)C(=O)OC(C(CO)O[Si](C)(C)C)C3(O)O2)=CC(O)=C1O[Si](C)(C)C	5333.2	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,3TMS,isomer #47	C[Si](C)(C)OC1=C(O)C=C(C2OC3=C(CC2OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)=CC2=C3C3(O)C(=O)OC(C(CO)O[Si](C)(C)C)C3(O[Si](C)(C)C)O2)C=C1O	5401.2	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,3TMS,isomer #48	C[Si](C)(C)OC1=CC(C(=O)OC2CC3=C(O)C=C4OC5(O)C(C(CO)O[Si](C)(C)C)OC(=O)C5(O)C4=C3OC2C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(O)=C1O	5289.0	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,3TMS,isomer #49	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2CC3=C(O)C=C4OC5(O)C(C(CO)O[Si](C)(C)C)OC(=O)C5(O)C4=C3OC2C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C=C1O	5289.9	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,3TMS,isomer #5	C[Si](C)(C)OCC(O[Si](C)(C)C)C1OC(=O)C2(O)C3=C(C=C(O)C4=C3OC(C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C4)OC12O	5404.7	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,3TMS,isomer #50	C[Si](C)(C)OC1=CC(C(=O)OC2CC3=C(O)C=C4OC5(O[Si](C)(C)C)C(C(CO)O[Si](C)(C)C)OC(=O)C5(O)C4=C3OC2C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	5423.5	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,3TMS,isomer #51	C[Si](C)(C)OC1=CC(C(=O)OC2CC3=C(O)C=C4OC5(O)C(C(CO)O[Si](C)(C)C)OC(=O)C5(O)C4=C3OC2C2=CC(O)=C(O)C(O)=C2)=CC(O[Si](C)(C)C)=C1O	5372.8	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,3TMS,isomer #52	C[Si](C)(C)OC1=CC(C(=O)OC2CC3=C(O)C=C4OC5(O)C(C(CO)O[Si](C)(C)C)OC(=O)C5(O)C4=C3OC2C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O[Si](C)(C)C	5333.4	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,3TMS,isomer #53	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2CC3=C(O)C=C4OC5(O[Si](C)(C)C)C(C(CO)O[Si](C)(C)C)OC(=O)C5(O)C4=C3OC2C2=CC(O)=C(O)C(O)=C2)C=C1O	5392.6	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,3TMS,isomer #54	C[Si](C)(C)OC1=CC2=C(C3=C1CC(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(C1=CC(O)=C(O)C(O)=C1)O3)C1(O[Si](C)(C)C)C(=O)OC(C(O)CO)C1(O[Si](C)(C)C)O2	5525.1	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,3TMS,isomer #55	C[Si](C)(C)OC1=CC(C2OC3=C(CC2OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)=CC2=C3C3(O[Si](C)(C)C)C(=O)OC(C(O)CO)C3(O[Si](C)(C)C)O2)=CC(O)=C1O	5524.9	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,3TMS,isomer #56	C[Si](C)(C)OC1=C(O)C=C(C2OC3=C(CC2OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)=CC2=C3C3(O[Si](C)(C)C)C(=O)OC(C(O)CO)C3(O[Si](C)(C)C)O2)C=C1O	5503.7	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,3TMS,isomer #57	C[Si](C)(C)OC1=CC(C(=O)OC2CC3=C(O)C=C4OC5(O[Si](C)(C)C)C(C(O)CO)OC(=O)C5(O[Si](C)(C)C)C4=C3OC2C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	5525.1	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,3TMS,isomer #58	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2CC3=C(O)C=C4OC5(O[Si](C)(C)C)C(C(O)CO)OC(=O)C5(O[Si](C)(C)C)C4=C3OC2C2=CC(O)=C(O)C(O)=C2)C=C1O	5492.3	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,3TMS,isomer #59	C[Si](C)(C)OC1=CC(C(=O)OC2CC3=C(O[Si](C)(C)C)C=C4OC5(O)C(C(O)CO)OC(=O)C5(O[Si](C)(C)C)C4=C3OC2C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	5418.2	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,3TMS,isomer #6	C[Si](C)(C)OCC(O[Si](C)(C)C)C1OC(=O)C2(O)C3=C(C=C(O)C4=C3OC(C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C4)OC12O	5360.5	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,3TMS,isomer #60	C[Si](C)(C)OC1=CC2=C(C3=C1CC(OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)C(C1=CC(O)=C(O)C(O)=C1)O3)C1(O[Si](C)(C)C)C(=O)OC(C(O)CO)C1(O)O2	5384.5	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,3TMS,isomer #61	C[Si](C)(C)OC1=CC(C2OC3=C(CC2OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C)=CC2=C3C3(O[Si](C)(C)C)C(=O)OC(C(O)CO)C3(O)O2)=CC(O)=C1O	5414.3	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,3TMS,isomer #62	C[Si](C)(C)OC1=CC2=C(C3=C1CC(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)O3)C1(O[Si](C)(C)C)C(=O)OC(C(O)CO)C1(O)O2	5385.4	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,3TMS,isomer #63	C[Si](C)(C)OC1=CC(C(=O)OC2CC3=C(O)C=C4OC5(O)C(C(O)CO)OC(=O)C5(O[Si](C)(C)C)C4=C3OC2C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=CC(O)=C1O	5401.6	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,3TMS,isomer #64	C[Si](C)(C)OC1=CC(C2OC3=C(CC2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O)=CC2=C3C3(O[Si](C)(C)C)C(=O)OC(C(O)CO)C3(O)O2)=CC(O)=C1O	5374.1	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,3TMS,isomer #65	C[Si](C)(C)OC1=CC(C2OC3=C(CC2OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)=CC2=C3C3(O[Si](C)(C)C)C(=O)OC(C(O)CO)C3(O)O2)=CC(O[Si](C)(C)C)=C1O	5436.1	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,3TMS,isomer #66	C[Si](C)(C)OC1=CC(C2OC3=C(CC2OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)=CC2=C3C3(O[Si](C)(C)C)C(=O)OC(C(O)CO)C3(O)O2)=CC(O)=C1O[Si](C)(C)C	5418.9	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,3TMS,isomer #67	C[Si](C)(C)OC1=CC(C(=O)OC2CC3=C(O)C=C4OC5(O)C(C(O)CO)OC(=O)C5(O[Si](C)(C)C)C4=C3OC2C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(O)=C1O	5380.7	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,3TMS,isomer #68	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2CC3=C(O)C=C4OC5(O)C(C(O)CO)OC(=O)C5(O[Si](C)(C)C)C4=C3OC2C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C=C1O	5366.3	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,3TMS,isomer #69	C[Si](C)(C)OC1=CC(C(=O)OC2CC3=C(O)C=C4OC5(O)C(C(O)CO)OC(=O)C5(O[Si](C)(C)C)C4=C3OC2C2=CC(O)=C(O)C(O)=C2)=CC(O[Si](C)(C)C)=C1O	5460.9	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,3TMS,isomer #7	C[Si](C)(C)OCC(O[Si](C)(C)C)C1OC(=O)C2(O)C3=C(C=C(O)C4=C3OC(C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C4)OC12O[Si](C)(C)C	5490.6	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,3TMS,isomer #70	C[Si](C)(C)OC1=CC(C(=O)OC2CC3=C(O)C=C4OC5(O)C(C(O)CO)OC(=O)C5(O[Si](C)(C)C)C4=C3OC2C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O[Si](C)(C)C	5417.6	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,3TMS,isomer #71	C[Si](C)(C)OC1=CC(C(=O)OC2CC3=C(O[Si](C)(C)C)C=C4OC5(O[Si](C)(C)C)C(C(O)CO)OC(=O)C5(O)C4=C3OC2C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	5423.1	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,3TMS,isomer #72	C[Si](C)(C)OC1=CC2=C(C3=C1CC(OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)C(C1=CC(O)=C(O)C(O)=C1)O3)C1(O)C(=O)OC(C(O)CO)C1(O[Si](C)(C)C)O2	5395.9	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,3TMS,isomer #73	C[Si](C)(C)OC1=CC(C2OC3=C(CC2OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C)=CC2=C3C3(O)C(=O)OC(C(O)CO)C3(O[Si](C)(C)C)O2)=CC(O)=C1O	5419.7	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,3TMS,isomer #74	C[Si](C)(C)OC1=CC2=C(C3=C1CC(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)O3)C1(O)C(=O)OC(C(O)CO)C1(O[Si](C)(C)C)O2	5396.6	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,3TMS,isomer #75	C[Si](C)(C)OC1=CC(C(=O)OC2CC3=C(O)C=C4OC5(O[Si](C)(C)C)C(C(O)CO)OC(=O)C5(O)C4=C3OC2C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=CC(O)=C1O	5417.0	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,3TMS,isomer #76	C[Si](C)(C)OC1=CC(C2OC3=C(CC2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O)=CC2=C3C3(O)C(=O)OC(C(O)CO)C3(O[Si](C)(C)C)O2)=CC(O)=C1O	5393.5	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,3TMS,isomer #77	C[Si](C)(C)OC1=CC(C2OC3=C(CC2OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)=CC2=C3C3(O)C(=O)OC(C(O)CO)C3(O[Si](C)(C)C)O2)=CC(O[Si](C)(C)C)=C1O	5444.6	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,3TMS,isomer #78	C[Si](C)(C)OC1=CC(C2OC3=C(CC2OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)=CC2=C3C3(O)C(=O)OC(C(O)CO)C3(O[Si](C)(C)C)O2)=CC(O)=C1O[Si](C)(C)C	5431.0	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,3TMS,isomer #79	C[Si](C)(C)OC1=CC(C(=O)OC2CC3=C(O)C=C4OC5(O[Si](C)(C)C)C(C(O)CO)OC(=O)C5(O)C4=C3OC2C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(O)=C1O	5400.1	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,3TMS,isomer #8	C[Si](C)(C)OCC(O)C1OC(=O)C2(O[Si](C)(C)C)C3=C(C=C(O[Si](C)(C)C)C4=C3OC(C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C4)OC12O	5446.7	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,3TMS,isomer #80	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2CC3=C(O)C=C4OC5(O[Si](C)(C)C)C(C(O)CO)OC(=O)C5(O)C4=C3OC2C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C=C1O	5389.1	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,3TMS,isomer #81	C[Si](C)(C)OC1=CC(C(=O)OC2CC3=C(O)C=C4OC5(O[Si](C)(C)C)C(C(O)CO)OC(=O)C5(O)C4=C3OC2C2=CC(O)=C(O)C(O)=C2)=CC(O[Si](C)(C)C)=C1O	5468.9	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,3TMS,isomer #82	C[Si](C)(C)OC1=CC(C(=O)OC2CC3=C(O)C=C4OC5(O[Si](C)(C)C)C(C(O)CO)OC(=O)C5(O)C4=C3OC2C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O[Si](C)(C)C	5429.0	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,3TMS,isomer #83	C[Si](C)(C)OC1=CC(C(=O)OC2CC3=C(O[Si](C)(C)C)C=C4OC5(O)C(C(O)CO)OC(=O)C5(O)C4=C3OC2C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)=CC(O)=C1O	5314.2	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,3TMS,isomer #84	C[Si](C)(C)OC1=CC(C(=O)OC2CC3=C(O[Si](C)(C)C)C=C4OC5(O)C(C(O)CO)OC(=O)C5(O)C4=C3OC2C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(O)=C1O	5290.9	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,3TMS,isomer #85	C[Si](C)(C)OC1=CC(C(=O)OC2CC3=C(O[Si](C)(C)C)C=C4OC5(O)C(C(O)CO)OC(=O)C5(O)C4=C3OC2C2=CC(O)=C(O)C(O)=C2)=CC(O[Si](C)(C)C)=C1O	5373.5	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,3TMS,isomer #86	C[Si](C)(C)OC1=CC2=C(C3=C1CC(OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(C1=CC(O)=C(O)C(O)=C1)O3)C1(O)C(=O)OC(C(O)CO)C1(O)O2	5329.4	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,3TMS,isomer #87	C[Si](C)(C)OC1=CC(C2OC3=C(CC2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O[Si](C)(C)C)=CC2=C3C3(O)C(=O)OC(C(O)CO)C3(O)O2)=CC(O)=C1O	5285.3	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,3TMS,isomer #88	C[Si](C)(C)OC1=CC2=C(C3=C1CC(OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)C(C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)O3)C1(O)C(=O)OC(C(O)CO)C1(O)O2	5318.6	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,3TMS,isomer #89	C[Si](C)(C)OC1=CC(C2OC3=C(CC2OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C)=CC2=C3C3(O)C(=O)OC(C(O)CO)C3(O)O2)=CC(O[Si](C)(C)C)=C1O	5348.9	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,3TMS,isomer #9	C[Si](C)(C)OCC(O)C1OC(=O)C2(O[Si](C)(C)C)C3=C(C=C(O)C4=C3OC(C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C4)OC12O	5440.8	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,3TMS,isomer #90	C[Si](C)(C)OC1=CC2=C(C3=C1CC(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(C1=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)O3)C1(O)C(=O)OC(C(O)CO)C1(O)O2	5323.6	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,3TMS,isomer #91	C[Si](C)(C)OC1=CC(C(=O)OC2CC3=C(O)C=C4OC5(O)C(C(O)CO)OC(=O)C5(O)C4=C3OC2C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)=CC(O)=C1O	5332.8	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,3TMS,isomer #92	C[Si](C)(C)OC1=CC(C(=O)OC2CC3=C(O)C=C4OC5(O)C(C(O)CO)OC(=O)C5(O)C4=C3OC2C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)=CC(O)=C1O	5314.5	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,3TMS,isomer #93	C[Si](C)(C)OC1=CC(C2OC3=C(CC2OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C(O)=CC2=C3C3(O)C(=O)OC(C(O)CO)C3(O)O2)=CC(O)=C1O	5358.8	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,3TMS,isomer #94	C[Si](C)(C)OC1=CC(C2OC3=C(CC2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O)=CC2=C3C3(O)C(=O)OC(C(O)CO)C3(O)O2)=CC(O)=C1O	5314.4	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,3TMS,isomer #95	C[Si](C)(C)OC1=CC(C(=O)OC2CC3=C(O)C=C4OC5(O)C(C(O)CO)OC(=O)C5(O)C4=C3OC2C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(O[Si](C)(C)C)=C1O	5341.8	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,3TMS,isomer #96	C[Si](C)(C)OC1=CC(C(=O)OC2CC3=C(O)C=C4OC5(O)C(C(O)CO)OC(=O)C5(O)C4=C3OC2C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=CC(O)=C1O[Si](C)(C)C	5295.4	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,3TMS,isomer #97	C[Si](C)(C)OC1=CC(C(=O)OC2CC3=C(O)C=C4OC5(O)C(C(O)CO)OC(=O)C5(O)C4=C3OC2C2=CC(O)=C(O)C(O)=C2)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	5397.9	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,3TMS,isomer #98	C[Si](C)(C)OC1=CC(C2OC3=C(CC2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O)=CC2=C3C3(O)C(=O)OC(C(O)CO)C3(O)O2)=CC(O[Si](C)(C)C)=C1O	5319.6	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,3TMS,isomer #99	C[Si](C)(C)OC1=CC(C2OC3=C(CC2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O)=CC2=C3C3(O)C(=O)OC(C(O)CO)C3(O)O2)=CC(O)=C1O[Si](C)(C)C	5301.3	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O)C1OC(=O)C2(O)C3=C(C=C(O)C4=C3OC(C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C4)OC12O	5866.5	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(CO)C1OC(=O)C2(O)C3=C(C=C(O)C4=C3OC(C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C4)OC12O	5870.5	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC12C(=O)OC(C(O)CO)C1(O)OC1=CC(O)=C3CC(OC(=O)C4=CC(O)=C(O)C(O)=C4)C(C4=CC(O)=C(O)C(O)=C4)OC3=C12	6009.0	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC12OC3=CC(O)=C4CC(OC(=O)C5=CC(O)=C(O)C(O)=C5)C(C5=CC(O)=C(O)C(O)=C5)OC4=C3C1(O)C(=O)OC2C(O)CO	5997.6	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC2=C(C3=C1CC(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(C1=CC(O)=C(O)C(O)=C1)O3)C1(O)C(=O)OC(C(O)CO)C1(O)O2	5867.7	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2CC3=C(O)C=C4OC5(O)C(C(O)CO)OC(=O)C5(O)C4=C3OC2C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	5869.5	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2CC3=C(O)C=C4OC5(O)C(C(O)CO)OC(=O)C5(O)C4=C3OC2C2=CC(O)=C(O)C(O)=C2)C=C1O	5860.8	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,1TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=C(CC2OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)=CC2=C3C3(O)C(=O)OC(C(O)CO)C3(O)O2)=CC(O)=C1O	5871.8	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,1TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C2OC3=C(CC2OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)=CC2=C3C3(O)C(=O)OC(C(O)CO)C3(O)O2)C=C1O	5859.0	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C1OC(=O)C2(O)C3=C(C=C(O)C4=C3OC(C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C4)OC12O	5928.4	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC2=C(C3=C1CC(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(C1=CC(O)=C(O)C(O)=C1)O3)C1(O)C(=O)OC(C(CO)O[Si](C)(C)C(C)(C)C)C1(O)O2	5877.0	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=C(CC2OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)=CC2=C3C3(O)C(=O)OC(C(CO)O[Si](C)(C)C(C)(C)C)C3(O)O2)=CC(O)=C1O	5869.8	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C2OC3=C(CC2OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)=CC2=C3C3(O)C(=O)OC(C(CO)O[Si](C)(C)C(C)(C)C)C3(O)O2)C=C1O	5853.6	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2CC3=C(O)C=C4OC5(O)C(C(CO)O[Si](C)(C)C(C)(C)C)OC(=O)C5(O)C4=C3OC2C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	5866.9	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2CC3=C(O)C=C4OC5(O)C(C(CO)O[Si](C)(C)C(C)(C)C)OC(=O)C5(O)C4=C3OC2C2=CC(O)=C(O)C(O)=C2)C=C1O	5852.1	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(CO)C1OC(=O)C2(O)C3=C(C=C(O)C4=C3OC(C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C4)OC12O[Si](C)(C)C(C)(C)C	6010.1	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC12C(=O)OC(C(O)CO)C1(O[Si](C)(C)C(C)(C)C)OC1=CC(O)=C3CC(OC(=O)C4=CC(O)=C(O)C(O)=C4)C(C4=CC(O)=C(O)C(O)=C4)OC3=C12	6123.6	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC2=C(C3=C1CC(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(C1=CC(O)=C(O)C(O)=C1)O3)C1(O[Si](C)(C)C(C)(C)C)C(=O)OC(C(O)CO)C1(O)O2	5981.1	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=C(CC2OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)=CC2=C3C3(O[Si](C)(C)C(C)(C)C)C(=O)OC(C(O)CO)C3(O)O2)=CC(O)=C1O	5979.0	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C2OC3=C(CC2OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)=CC2=C3C3(O[Si](C)(C)C(C)(C)C)C(=O)OC(C(O)CO)C3(O)O2)C=C1O	5959.4	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(O)C1OC(=O)C2(O[Si](C)(C)C(C)(C)C)C3=C(C=C(O)C4=C3OC(C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C4)OC12O	5994.5	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2CC3=C(O)C=C4OC5(O)C(C(O)CO)OC(=O)C5(O[Si](C)(C)C(C)(C)C)C4=C3OC2C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	5976.9	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2CC3=C(O)C=C4OC5(O)C(C(O)CO)OC(=O)C5(O[Si](C)(C)C(C)(C)C)C4=C3OC2C2=CC(O)=C(O)C(O)=C2)C=C1O	5956.2	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,2TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC2=C(C3=C1CC(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(C1=CC(O)=C(O)C(O)=C1)O3)C1(O)C(=O)OC(C(O)CO)C1(O[Si](C)(C)C(C)(C)C)O2	6003.5	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,2TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=C(CC2OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)=CC2=C3C3(O)C(=O)OC(C(O)CO)C3(O[Si](C)(C)C(C)(C)C)O2)=CC(O)=C1O	6005.7	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,2TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C2OC3=C(CC2OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)=CC2=C3C3(O)C(=O)OC(C(O)CO)C3(O[Si](C)(C)C(C)(C)C)O2)C=C1O	5987.9	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,2TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2CC3=C(O)C=C4OC5(O[Si](C)(C)C(C)(C)C)C(C(O)CO)OC(=O)C5(O)C4=C3OC2C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	6003.0	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,2TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2CC3=C(O)C=C4OC5(O[Si](C)(C)C(C)(C)C)C(C(O)CO)OC(=O)C5(O)C4=C3OC2C2=CC(O)=C(O)C(O)=C2)C=C1O	5984.0	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,2TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2CC3=C(O[Si](C)(C)C(C)(C)C)C=C4OC5(O)C(C(O)CO)OC(=O)C5(O)C4=C3OC2C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O	5856.8	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,2TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC1=CC2=C(C3=C1CC(OC(=O)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)C(C1=CC(O)=C(O)C(O)=C1)O3)C1(O)C(=O)OC(C(O)CO)C1(O)O2	5853.9	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,2TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=C(CC2OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)=CC2=C3C3(O)C(=O)OC(C(O)CO)C3(O)O2)=CC(O)=C1O	5863.2	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(O)C1OC(=O)C2(O)C3=C(C=C(O[Si](C)(C)C(C)(C)C)C4=C3OC(C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C4)OC12O	5880.7	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,2TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC1=CC2=C(C3=C1CC(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)O3)C1(O)C(=O)OC(C(O)CO)C1(O)O2	5852.7	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,2TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2CC3=C(O)C=C4OC5(O)C(C(O)CO)OC(=O)C5(O)C4=C3OC2C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)=CC(O)=C1O	5868.1	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,2TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2CC3=C(O)C=C4OC5(O)C(C(O)CO)OC(=O)C5(O)C4=C3OC2C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)=CC(O)=C1O	5870.6	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,2TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2CC3=C(O)C=C4OC5(O)C(C(O)CO)OC(=O)C5(O)C4=C3OC2C2=CC(O)=C(O)C(O)=C2)=CC(O[Si](C)(C)C(C)(C)C)=C1O	5902.4	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,2TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2CC3=C(O)C=C4OC5(O)C(C(O)CO)OC(=O)C5(O)C4=C3OC2C2=CC(O)=C(O)C(O)=C2)=CC(O)=C1O[Si](C)(C)C(C)(C)C	5860.3	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,2TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=C(CC2OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(O)=CC2=C3C3(O)C(=O)OC(C(O)CO)C3(O)O2)=CC(O)=C1O	5880.1	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,2TBDMS,isomer #36	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2CC3=C(O)C=C4OC5(O)C(C(O)CO)OC(=O)C5(O)C4=C3OC2C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C=C1O	5923.9	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,2TBDMS,isomer #37	CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=C(CC2OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)=CC2=C3C3(O)C(=O)OC(C(O)CO)C3(O)O2)=CC(O[Si](C)(C)C(C)(C)C)=C1O	5885.8	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,2TBDMS,isomer #38	CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=C(CC2OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)=CC2=C3C3(O)C(=O)OC(C(O)CO)C3(O)O2)=CC(O)=C1O[Si](C)(C)C(C)(C)C	5865.7	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC(O)C1OC(=O)C2(O)C3=C(C=C(O)C4=C3OC(C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C4)OC12O	5879.7	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC(O)C1OC(=O)C2(O)C3=C(C=C(O)C4=C3OC(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C4)OC12O	5865.9	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC(O)C1OC(=O)C2(O)C3=C(C=C(O)C4=C3OC(C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C4)OC12O	5881.6	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC(O)C1OC(=O)C2(O)C3=C(C=C(O)C4=C3OC(C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C4)OC12O	5868.3	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC(O)C1OC(=O)C2(O)C3=C(C=C(O)C4=C3OC(C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C4)OC12O[Si](C)(C)C(C)(C)C	6014.2	Semi standard non polar	33892256
8-C-Ascorbylepigallocatechin 3-gallate,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(CO)C1OC(=O)C2(O[Si](C)(C)C(C)(C)C)C3=C(C=C(O)C4=C3OC(C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C4)OC12O	5994.0	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 - 8-C-Ascorbylepigallocatechin 3-gallate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0imi-9400063000-2a0c49d95e50fea2e6c3	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-C-Ascorbylepigallocatechin 3-gallate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-C-Ascorbylepigallocatechin 3-gallate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-C-Ascorbylepigallocatechin 3-gallate GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-C-Ascorbylepigallocatechin 3-gallate GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-C-Ascorbylepigallocatechin 3-gallate GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-C-Ascorbylepigallocatechin 3-gallate GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-C-Ascorbylepigallocatechin 3-gallate GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-C-Ascorbylepigallocatechin 3-gallate GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-C-Ascorbylepigallocatechin 3-gallate GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-C-Ascorbylepigallocatechin 3-gallate GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-C-Ascorbylepigallocatechin 3-gallate GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-C-Ascorbylepigallocatechin 3-gallate GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-C-Ascorbylepigallocatechin 3-gallate GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-C-Ascorbylepigallocatechin 3-gallate GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-C-Ascorbylepigallocatechin 3-gallate GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-C-Ascorbylepigallocatechin 3-gallate GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-C-Ascorbylepigallocatechin 3-gallate GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-C-Ascorbylepigallocatechin 3-gallate GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-C-Ascorbylepigallocatechin 3-gallate GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-C-Ascorbylepigallocatechin 3-gallate GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-C-Ascorbylepigallocatechin 3-gallate GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-C-Ascorbylepigallocatechin 3-gallate GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-C-Ascorbylepigallocatechin 3-gallate GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 8-C-Ascorbylepigallocatechin 3-gallate GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-17	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 - 8-C-Ascorbylepigallocatechin 3-gallate 10V, Positive-QTOF	splash10-0j5i-1446719000-b06d418d1068e83972b8	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-C-Ascorbylepigallocatechin 3-gallate 20V, Positive-QTOF	splash10-0ika-4391101000-e403c2d7028e0d247f8e	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-C-Ascorbylepigallocatechin 3-gallate 40V, Positive-QTOF	splash10-0kmi-6940000000-ac6c69205b7765c916ee	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-C-Ascorbylepigallocatechin 3-gallate 10V, Negative-QTOF	splash10-01b9-0200092000-c2b36126dd83839152fc	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-C-Ascorbylepigallocatechin 3-gallate 20V, Negative-QTOF	splash10-07vi-9402102000-dbead45758a468a58bec	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-C-Ascorbylepigallocatechin 3-gallate 40V, Negative-QTOF	splash10-066u-9611100000-a6b48a4399419e4907bc	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-C-Ascorbylepigallocatechin 3-gallate 10V, Negative-QTOF	splash10-00o0-0300926000-6388a8ed87264b0c75f7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-C-Ascorbylepigallocatechin 3-gallate 20V, Negative-QTOF	splash10-0udi-0300390000-8c981c9e5c764a07effd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-C-Ascorbylepigallocatechin 3-gallate 40V, Negative-QTOF	splash10-002b-3600490000-883fe4ccb03ba614f2a8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-C-Ascorbylepigallocatechin 3-gallate 10V, Positive-QTOF	splash10-01q9-0000629000-15f4de368f707fa939e9	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-C-Ascorbylepigallocatechin 3-gallate 20V, Positive-QTOF	splash10-01q9-0200489000-4bc7fe5ad2495b57652c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 8-C-Ascorbylepigallocatechin 3-gallate 40V, Positive-QTOF	splash10-0udi-0505790000-792402b8a3e5e4c07265	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB018738

KNApSAcK ID

C00037241

Chemspider ID

35014763

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11425230

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 8-C-Ascorbylepigallocatechin 3-gallate (HMDB0039208)

MOL for HMDB0039208 (8-C-Ascorbylepigallocatechin 3-gallate)

3D MOL for HMDB0039208 (8-C-Ascorbylepigallocatechin 3-gallate)

3D SDF for HMDB0039208 (8-C-Ascorbylepigallocatechin 3-gallate)

3D-SDF for HMDB0039208 (8-C-Ascorbylepigallocatechin 3-gallate)

PDB for HMDB0039208 (8-C-Ascorbylepigallocatechin 3-gallate)

3D PDB for HMDB0039208 (8-C-Ascorbylepigallocatechin 3-gallate)

SMILES for HMDB0039208 (8-C-Ascorbylepigallocatechin 3-gallate)

INCHI for HMDB0039208 (8-C-Ascorbylepigallocatechin 3-gallate)

Structure for HMDB0039208 (8-C-Ascorbylepigallocatechin 3-gallate)

3D Structure for HMDB0039208 (8-C-Ascorbylepigallocatechin 3-gallate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra