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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (3) Show 3 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:10:12 UTC

Update Date

2022-03-07 02:56:39 UTC

HMDB ID

HMDB0040610

Secondary Accession Numbers

HMDB40610

Metabolite Identification

Common Name

Epitheaflavic acid 3'-gallate

Description

Epitheaflavic acid 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. Epitheaflavic acid 3'-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 epitheaflavic acid 3'-gallate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Epitheaflavic acid 3'-gallate.

Structure

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


  Mrv0541 05061311592D          

 42 46  0  0  0  0            999 V2000
    1.2365    0.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3988    1.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6953   -0.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9808    0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915   -2.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3060   -1.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374    1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -1.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408    0.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9808   -0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3060   -2.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915    1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230    0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230   -1.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230   -2.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4098   -0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6953    1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408    2.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374    2.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915   -1.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -0.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915    2.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4098    0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365    2.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230    2.4658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230   -0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5552    0.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2664   -0.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0205   -2.8967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -2.8967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1243   -0.4217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6953    2.0533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5552    3.0291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5519    2.4658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1243    1.2283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0529    3.3720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230    3.2908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3710    0.3754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2538   -0.5155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2664   -1.2467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915   -0.4217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5519   -0.0092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  2  0  0  0  0
  9  2  1  0  0  0  0
 10  3  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  1  1  0  0  0  0
 13  7  2  0  0  0  0
 13 12  1  0  0  0  0
 14  8  1  0  0  0  0
 15  5  1  0  0  0  0
 15 14  2  0  0  0  0
 16  3  1  0  0  0  0
 17  4  2  0  0  0  0
 18  2  2  0  0  0  0
 19  7  1  0  0  0  0
 20  6  2  0  0  0  0
 20 14  1  0  0  0  0
 21  8  1  0  0  0  0
 22 12  2  0  0  0  0
 23 16  2  0  0  0  0
 23 17  1  0  0  0  0
 24 18  1  0  0  0  0
 24 22  1  0  0  0  0
 25 19  2  0  0  0  0
 25 22  1  0  0  0  0
 26 13  1  0  0  0  0
 26 21  1  0  0  0  0
 27  9  1  0  0  0  0
 28 10  1  0  0  0  0
 29 11  1  0  0  0  0
 30 15  1  0  0  0  0
 31 16  1  0  0  0  0
 32 17  1  0  0  0  0
 33 18  1  0  0  0  0
 34 19  1  0  0  0  0
 35 23  1  0  0  0  0
 36 24  2  0  0  0  0
 37 25  1  0  0  0  0
 38 27  2  0  0  0  0
 39 27  1  0  0  0  0
 40 28  2  0  0  0  0
 41 20  1  0  0  0  0
 41 26  1  0  0  0  0
 42 21  1  0  0  0  0
 42 28  1  0  0  0  0
M  END

HMDB0040610
     RDKit          3D
Epitheaflavic acid 3'-gallate
 62 66  0  0  0  0  0  0  0  0999 V2000
   -4.3153    1.7569    0.9543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0527    0.8098    0.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4086    1.0148    0.5833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4264   -0.4432    0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2740   -1.4642   -0.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9513   -2.7155   -0.6866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9966   -3.6118   -0.7070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7123   -3.1175   -1.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6669   -4.2770   -1.6311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4862   -2.4380   -1.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5383   -3.1187   -1.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9226   -4.3051   -2.4541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2769   -2.5867   -1.9158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7160   -3.2313   -2.6434 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0256   -1.3767   -1.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9011   -0.6879   -0.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6141    0.5608    0.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3817    1.6375   -0.3962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1687    2.9123    0.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0692    3.9282   -0.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8301    5.1875    0.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7119    6.2275   -0.1344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7658    5.4831    1.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1192    4.4753    1.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1956    4.7537    2.1860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0871    3.1773    0.8923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8784    2.1266    1.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7968    1.0445    0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7877    0.1388    0.5485 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0314    0.2389   -0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1911    1.0961   -1.0209 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1309   -0.6263    0.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3258   -0.5146   -0.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3823   -1.3409   -0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6060   -1.2618   -0.7472 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1940   -2.2721    0.8802 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2183   -3.1520    1.2669 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0067   -2.3919    1.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8235   -3.3488    2.5530 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9738   -1.5658    1.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1684   -1.2635   -0.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0218   -0.4802    0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0408    0.8201   -0.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3273   -1.1986   -0.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9252   -3.4264   -0.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2730   -4.8321   -2.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5717   -4.0922   -3.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0242   -0.9946   -1.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8046    0.4772    1.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9007    3.6696   -0.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5466    6.7906   -0.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5889    6.4974    1.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8646    4.0736    2.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4691    1.5854    2.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9089    2.4599    1.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0849    1.6317   -0.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5128    0.2133   -1.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8128   -0.6103   -1.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1227   -3.1118    0.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9410   -3.4297    3.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0223   -1.6764    1.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5833    0.1752    0.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
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 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  2  0
 16 41  2  0
 41 42  1  0
 42  4  2  0
 41 10  1  0
 28 17  1  0
 40 32  1  0
 26 19  1  0
  3 43  1  0
  5 44  1  0
  7 45  1  0
 12 46  1  0
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 28 56  1  0
 33 57  1  0
 35 58  1  0
 37 59  1  0
 39 60  1  0
 40 61  1  0
 42 62  1  0
M  END


  Mrv0541 05061311592D          

 42 46  0  0  0  0            999 V2000
    1.2365    0.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3988    1.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6953   -0.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9808    0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915   -2.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3060   -1.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374    1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -1.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408    0.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9808   -0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3060   -2.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915    1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2538   -0.5155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2664   -1.2467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915   -0.4217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5519   -0.0092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  2  0  0  0  0
  9  2  1  0  0  0  0
 10  3  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  1  1  0  0  0  0
 13  7  2  0  0  0  0
 13 12  1  0  0  0  0
 14  8  1  0  0  0  0
 15  5  1  0  0  0  0
 15 14  2  0  0  0  0
 16  3  1  0  0  0  0
 17  4  2  0  0  0  0
 18  2  2  0  0  0  0
 19  7  1  0  0  0  0
 20  6  2  0  0  0  0
 20 14  1  0  0  0  0
 21  8  1  0  0  0  0
 22 12  2  0  0  0  0
 23 16  2  0  0  0  0
 23 17  1  0  0  0  0
 24 18  1  0  0  0  0
 24 22  1  0  0  0  0
 25 19  2  0  0  0  0
 25 22  1  0  0  0  0
 26 13  1  0  0  0  0
 26 21  1  0  0  0  0
 27  9  1  0  0  0  0
 28 10  1  0  0  0  0
 29 11  1  0  0  0  0
 30 15  1  0  0  0  0
 31 16  1  0  0  0  0
 32 17  1  0  0  0  0
 33 18  1  0  0  0  0
 34 19  1  0  0  0  0
 35 23  1  0  0  0  0
 36 24  2  0  0  0  0
 37 25  1  0  0  0  0
 38 27  2  0  0  0  0
 39 27  1  0  0  0  0
 40 28  2  0  0  0  0
 41 20  1  0  0  0  0
 41 26  1  0  0  0  0
 42 21  1  0  0  0  0
 42 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040610

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1=CC2=C(C(O)=C(O)C=C2C2OC3=CC(O)=CC(O)=C3CC2OC(=O)C2=CC(O)=C(O)C(O)=C2)C(=O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H20O14/c29-11-5-15(30)14-8-21(42-28(40)10-3-16(31)23(35)17(32)4-10)26(41-20(14)6-11)13-7-19(34)25(37)22-12(13)1-9(27(38)39)2-18(33)24(22)36/h1-7,21,26,29-32,34-35,37H,8H2,(H,33,36)(H,38,39)

> <INCHI_KEY>
RQTWDINIJYBFNS-UHFFFAOYSA-N

> <FORMULA>
C28H20O14

> <MOLECULAR_WEIGHT>
580.45

> <EXACT_MASS>
580.085305348

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
54.763858129046156

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-3,4,6-trihydroxy-5-oxo-5H-benzo[7]annulene-8-carboxylic acid

> <ALOGPS_LOGP>
2.61

> <JCHEM_LOGP>
3.6889897719999993

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.737213136442807

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9567415070140757

> <JCHEM_PKA_STRONGEST_BASIC>
-3.833999131392974

> <JCHEM_POLAR_SURFACE_AREA>
251.73999999999995

> <JCHEM_REFRACTIVITY>
142.81060000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-1,2,8-trihydroxy-9-oxobenzo[7]annulene-6-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040610
     RDKit          3D
Epitheaflavic acid 3'-gallate
 62 66  0  0  0  0  0  0  0  0999 V2000
   -4.3153    1.7569    0.9543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0527    0.8098    0.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4086    1.0148    0.5833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4264   -0.4432    0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2740   -1.4642   -0.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9513   -2.7155   -0.6866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9966   -3.6118   -0.7070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7123   -3.1175   -1.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6669   -4.2770   -1.6311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4862   -2.4380   -1.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5383   -3.1187   -1.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9226   -4.3051   -2.4541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2769   -2.5867   -1.9158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7160   -3.2313   -2.6434 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0256   -1.3767   -1.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9011   -0.6879   -0.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6141    0.5608    0.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3817    1.6375   -0.3962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1687    2.9123    0.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0692    3.9282   -0.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8301    5.1875    0.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7119    6.2275   -0.1344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7658    5.4831    1.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1192    4.4753    1.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1956    4.7537    2.1860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0871    3.1773    0.8923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8784    2.1266    1.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7968    1.0445    0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7877    0.1388    0.5485 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0314    0.2389   -0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1911    1.0961   -1.0209 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1309   -0.6263    0.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3258   -0.5146   -0.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3823   -1.3409   -0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6060   -1.2618   -0.7472 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1940   -2.2721    0.8802 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2183   -3.1520    1.2669 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0067   -2.3919    1.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8235   -3.3488    2.5530 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9738   -1.5658    1.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1684   -1.2635   -0.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0218   -0.4802    0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0408    0.8201   -0.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3273   -1.1986   -0.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9252   -3.4264   -0.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2730   -4.8321   -2.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5717   -4.0922   -3.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0242   -0.9946   -1.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8046    0.4772    1.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9007    3.6696   -0.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5466    6.7906   -0.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5889    6.4974    1.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8646    4.0736    2.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4691    1.5854    2.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9089    2.4599    1.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0849    1.6317   -0.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5128    0.2133   -1.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8128   -0.6103   -1.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1227   -3.1118    0.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9410   -3.4297    3.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0223   -1.6764    1.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5833    0.1752    0.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  2  0
 16 41  2  0
 41 42  1  0
 42  4  2  0
 41 10  1  0
 28 17  1  0
 40 32  1  0
 26 19  1  0
  3 43  1  0
  5 44  1  0
  7 45  1  0
 12 46  1  0
 14 47  1  0
 15 48  1  0
 17 49  1  0
 20 50  1  0
 22 51  1  0
 23 52  1  0
 25 53  1  0
 27 54  1  0
 27 55  1  0
 28 56  1  0
 33 57  1  0
 35 58  1  0
 37 59  1  0
 39 60  1  0
 40 61  1  0
 42 62  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       2.308   1.333   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.478   3.063   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.898  -0.787   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.564   1.523   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.104  -5.407   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.438  -3.097   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.563   2.293   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.563  -2.327   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.809   1.675   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.564  -0.017   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.438  -4.637   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.104   2.293   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.230   1.523   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.230  -3.097   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.230  -4.637   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -8.232  -0.017   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.898   2.293   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.809   4.450   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.563   3.833   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.104  -2.327   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.563  -0.787   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.104   3.833   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -8.232   1.523   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.308   4.793   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.230   4.603   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.230  -0.017   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.770   0.471   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.231  -0.787   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.772  -5.407   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -1.563  -5.407   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -9.565  -0.787   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -6.898   3.833   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       4.770   5.654   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -2.897   4.603   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -9.565   2.293   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       1.965   6.294   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -0.230   6.143   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       6.293   0.701   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       4.207  -0.962   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -4.231  -2.327   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       1.104  -0.787   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -2.897  -0.017   0.000  0.00  0.00           O+0
CONECT    1    9   12                                                       
CONECT    2    9   18                                                       
CONECT    3   10   16                                                       
CONECT    4   10   17                                                       
CONECT    5   11   15                                                       
CONECT    6   11   20                                                       
CONECT    7   13   19                                                       
CONECT    8   14   21                                                       
CONECT    9    1    2   27                                                  
CONECT   10    3    4   28                                                  
CONECT   11    5    6   29                                                  
CONECT   12    1   13   22                                                  
CONECT   13    7   12   26                                                  
CONECT   14    8   15   20                                                  
CONECT   15    5   14   30                                                  
CONECT   16    3   23   31                                                  
CONECT   17    4   23   32                                                  
CONECT   18    2   24   33                                                  
CONECT   19    7   25   34                                                  
CONECT   20    6   14   41                                                  
CONECT   21    8   26   42                                                  
CONECT   22   12   24   25                                                  
CONECT   23   16   17   35                                                  
CONECT   24   18   22   36                                                  
CONECT   25   19   22   37                                                  
CONECT   26   13   21   41                                                  
CONECT   27    9   38   39                                                  
CONECT   28   10   40   42                                                  
CONECT   29   11                                                            
CONECT   30   15                                                            
CONECT   31   16                                                            
CONECT   32   17                                                            
CONECT   33   18                                                            
CONECT   34   19                                                            
CONECT   35   23                                                            
CONECT   36   24                                                            
CONECT   37   25                                                            
CONECT   38   27                                                            
CONECT   39   27                                                            
CONECT   40   28                                                            
CONECT   41   20   26                                                       
CONECT   42   21   28                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

COMPND    HMDB0040610
HETATM    1  O1  UNL     1      -4.315   1.757   0.954  1.00  0.00           O  
HETATM    2  C1  UNL     1      -5.053   0.810   0.588  1.00  0.00           C  
HETATM    3  O2  UNL     1      -6.409   1.015   0.583  1.00  0.00           O  
HETATM    4  C2  UNL     1      -4.426  -0.443   0.191  1.00  0.00           C  
HETATM    5  C3  UNL     1      -5.274  -1.464  -0.209  1.00  0.00           C  
HETATM    6  C4  UNL     1      -4.951  -2.715  -0.687  1.00  0.00           C  
HETATM    7  O3  UNL     1      -5.997  -3.612  -0.707  1.00  0.00           O  
HETATM    8  C5  UNL     1      -3.712  -3.118  -1.127  1.00  0.00           C  
HETATM    9  O4  UNL     1      -3.667  -4.277  -1.631  1.00  0.00           O  
HETATM   10  C6  UNL     1      -2.486  -2.438  -1.103  1.00  0.00           C  
HETATM   11  C7  UNL     1      -1.538  -3.119  -1.837  1.00  0.00           C  
HETATM   12  O5  UNL     1      -1.923  -4.305  -2.454  1.00  0.00           O  
HETATM   13  C8  UNL     1      -0.277  -2.587  -1.916  1.00  0.00           C  
HETATM   14  O6  UNL     1       0.716  -3.231  -2.643  1.00  0.00           O  
HETATM   15  C9  UNL     1       0.026  -1.377  -1.257  1.00  0.00           C  
HETATM   16  C10 UNL     1      -0.901  -0.688  -0.523  1.00  0.00           C  
HETATM   17  C11 UNL     1      -0.614   0.561   0.170  1.00  0.00           C  
HETATM   18  O7  UNL     1      -1.382   1.637  -0.396  1.00  0.00           O  
HETATM   19  C12 UNL     1      -1.169   2.912   0.078  1.00  0.00           C  
HETATM   20  C13 UNL     1      -2.069   3.928  -0.282  1.00  0.00           C  
HETATM   21  C14 UNL     1      -1.830   5.187   0.207  1.00  0.00           C  
HETATM   22  O8  UNL     1      -2.712   6.227  -0.134  1.00  0.00           O  
HETATM   23  C15 UNL     1      -0.766   5.483   1.018  1.00  0.00           C  
HETATM   24  C16 UNL     1       0.119   4.475   1.369  1.00  0.00           C  
HETATM   25  O9  UNL     1       1.196   4.754   2.186  1.00  0.00           O  
HETATM   26  C17 UNL     1      -0.087   3.177   0.892  1.00  0.00           C  
HETATM   27  C18 UNL     1       0.878   2.127   1.286  1.00  0.00           C  
HETATM   28  C19 UNL     1       0.797   1.045   0.119  1.00  0.00           C  
HETATM   29  O10 UNL     1       1.788   0.139   0.548  1.00  0.00           O  
HETATM   30  C20 UNL     1       3.031   0.239  -0.115  1.00  0.00           C  
HETATM   31  O11 UNL     1       3.191   1.096  -1.021  1.00  0.00           O  
HETATM   32  C21 UNL     1       4.131  -0.626   0.224  1.00  0.00           C  
HETATM   33  C22 UNL     1       5.326  -0.515  -0.431  1.00  0.00           C  
HETATM   34  C23 UNL     1       6.382  -1.341  -0.111  1.00  0.00           C  
HETATM   35  O12 UNL     1       7.606  -1.262  -0.747  1.00  0.00           O  
HETATM   36  C24 UNL     1       6.194  -2.272   0.880  1.00  0.00           C  
HETATM   37  O13 UNL     1       7.218  -3.152   1.267  1.00  0.00           O  
HETATM   38  C25 UNL     1       5.007  -2.392   1.539  1.00  0.00           C  
HETATM   39  O14 UNL     1       4.823  -3.349   2.553  1.00  0.00           O  
HETATM   40  C26 UNL     1       3.974  -1.566   1.209  1.00  0.00           C  
HETATM   41  C27 UNL     1      -2.168  -1.264  -0.472  1.00  0.00           C  
HETATM   42  C28 UNL     1      -3.022  -0.480   0.260  1.00  0.00           C  
HETATM   43  H1  UNL     1      -7.041   0.820  -0.161  1.00  0.00           H  
HETATM   44  H2  UNL     1      -6.327  -1.199  -0.115  1.00  0.00           H  
HETATM   45  H3  UNL     1      -6.925  -3.426  -0.414  1.00  0.00           H  
HETATM   46  H4  UNL     1      -1.273  -4.832  -2.996  1.00  0.00           H  
HETATM   47  H5  UNL     1       0.572  -4.092  -3.135  1.00  0.00           H  
HETATM   48  H6  UNL     1       1.024  -0.995  -1.365  1.00  0.00           H  
HETATM   49  H7  UNL     1      -0.805   0.477   1.291  1.00  0.00           H  
HETATM   50  H8  UNL     1      -2.901   3.670  -0.922  1.00  0.00           H  
HETATM   51  H9  UNL     1      -2.547   6.791  -0.967  1.00  0.00           H  
HETATM   52  H10 UNL     1      -0.589   6.497   1.401  1.00  0.00           H  
HETATM   53  H11 UNL     1       1.865   4.074   2.483  1.00  0.00           H  
HETATM   54  H12 UNL     1       0.469   1.585   2.146  1.00  0.00           H  
HETATM   55  H13 UNL     1       1.909   2.460   1.347  1.00  0.00           H  
HETATM   56  H14 UNL     1       1.085   1.632  -0.770  1.00  0.00           H  
HETATM   57  H15 UNL     1       5.513   0.213  -1.223  1.00  0.00           H  
HETATM   58  H16 UNL     1       7.813  -0.610  -1.476  1.00  0.00           H  
HETATM   59  H17 UNL     1       8.123  -3.112   0.814  1.00  0.00           H  
HETATM   60  H18 UNL     1       3.941  -3.430   3.035  1.00  0.00           H  
HETATM   61  H19 UNL     1       3.022  -1.676   1.751  1.00  0.00           H  
HETATM   62  H20 UNL     1      -2.583   0.175   0.958  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   43
CONECT    4    5   42   42
CONECT    5    6    6   44
CONECT    6    7    8
CONECT    7   45
CONECT    8    9    9   10
CONECT   10   11   11   41
CONECT   11   12   13
CONECT   12   46
CONECT   13   14   15   15
CONECT   14   47
CONECT   15   16   48
CONECT   16   17   41   41
CONECT   17   18   28   49
CONECT   18   19
CONECT   19   20   20   26
CONECT   20   21   50
CONECT   21   22   23   23
CONECT   22   51
CONECT   23   24   52
CONECT   24   25   26   26
CONECT   25   53
CONECT   26   27
CONECT   27   28   54   55
CONECT   28   29   56
CONECT   29   30
CONECT   30   31   31   32
CONECT   32   33   33   40
CONECT   33   34   57
CONECT   34   35   36   36
CONECT   35   58
CONECT   36   37   38
CONECT   37   59
CONECT   38   39   40   40
CONECT   39   60
CONECT   40   61
CONECT   41   42
CONECT   42   62
END

HMDB0040610
     RDKit          3D
Epitheaflavic acid 3'-gallate
 62 66  0  0  0  0  0  0  0  0999 V2000
   -4.3153    1.7569    0.9543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0527    0.8098    0.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4086    1.0148    0.5833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4264   -0.4432    0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2740   -1.4642   -0.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9513   -2.7155   -0.6866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9966   -3.6118   -0.7070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7123   -3.1175   -1.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6669   -4.2770   -1.6311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4862   -2.4380   -1.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5383   -3.1187   -1.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9226   -4.3051   -2.4541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2769   -2.5867   -1.9158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7160   -3.2313   -2.6434 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0256   -1.3767   -1.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9011   -0.6879   -0.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6141    0.5608    0.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3817    1.6375   -0.3962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1687    2.9123    0.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0692    3.9282   -0.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8301    5.1875    0.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7119    6.2275   -0.1344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7658    5.4831    1.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1192    4.4753    1.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1956    4.7537    2.1860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0871    3.1773    0.8923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8784    2.1266    1.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7968    1.0445    0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7877    0.1388    0.5485 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0314    0.2389   -0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1911    1.0961   -1.0209 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1309   -0.6263    0.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3258   -0.5146   -0.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3823   -1.3409   -0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6060   -1.2618   -0.7472 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1940   -2.2721    0.8802 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2183   -3.1520    1.2669 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0067   -2.3919    1.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8235   -3.3488    2.5530 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9738   -1.5658    1.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1684   -1.2635   -0.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0218   -0.4802    0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0408    0.8201   -0.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3273   -1.1986   -0.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9252   -3.4264   -0.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2730   -4.8321   -2.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5717   -4.0922   -3.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0242   -0.9946   -1.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8046    0.4772    1.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9007    3.6696   -0.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5466    6.7906   -0.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5889    6.4974    1.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8646    4.0736    2.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4691    1.5854    2.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9089    2.4599    1.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0849    1.6317   -0.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5128    0.2133   -1.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8128   -0.6103   -1.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1227   -3.1118    0.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9410   -3.4297    3.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0223   -1.6764    1.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5833    0.1752    0.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  2  0
 16 41  2  0
 41 42  1  0
 42  4  2  0
 41 10  1  0
 28 17  1  0
 40 32  1  0
 26 19  1  0
  3 43  1  0
  5 44  1  0
  7 45  1  0
 12 46  1  0
 14 47  1  0
 15 48  1  0
 17 49  1  0
 20 50  1  0
 22 51  1  0
 23 52  1  0
 25 53  1  0
 27 54  1  0
 27 55  1  0
 28 56  1  0
 33 57  1  0
 35 58  1  0
 37 59  1  0
 39 60  1  0
 40 61  1  0
 42 62  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Epitheaflavate 3'-gallate	Generator
Epitheaflavic acid 3'-gallic acid	Generator
1-[5,7-Dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-3,4,6-trihydroxy-5-oxo-5H-benzo[7]annulene-8-carboxylate	HMDB

Chemical Formula

C₂₈H₂₀O₁₄

Average Molecular Weight

580.45

Monoisotopic Molecular Weight

580.085305348

IUPAC Name

1-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-3,4,6-trihydroxy-5-oxo-5H-benzo[7]annulene-8-carboxylic acid

Traditional Name

4-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-1,2,8-trihydroxy-9-oxobenzo[7]annulene-6-carboxylic acid

CAS Registry Number

34218-97-8

SMILES

OC(=O)C1=CC2=C(C(O)=C(O)C=C2C2OC3=CC(O)=CC(O)=C3CC2OC(=O)C2=CC(O)=C(O)C(O)=C2)C(=O)C(O)=C1

InChI Identifier

InChI=1S/C28H20O14/c29-11-5-15(30)14-8-21(42-28(40)10-3-16(31)23(35)17(32)4-10)26(41-20(14)6-11)13-7-19(34)25(37)22-12(13)1-9(27(38)39)2-18(33)24(22)36/h1-7,21,26,29-32,34-35,37H,8H2,(H,33,36)(H,38,39)

InChI Key

RQTWDINIJYBFNS-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
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Galloyl ester
Gallic acid or derivatives
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Benzoate ester
Chromane
Benzopyran
1-benzopyran
Tropolone
Pyrogallol derivative
Benzenetriol
Benzoic acid or derivatives
Tropone
Benzoyl
Phenol
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Cyclic ketone
Carboxylic acid ester
Polyol
Organoheterocyclic compound
Oxacycle
Ether
Carboxylic acid
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0040610)
Cell membrane (HMDB: HMDB0040610)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040610)

Source

Exogenous

Exogenous (HMDB: HMDB0040610)

Food

Food (HMDB: HMDB0040610)

Tea

Endogenous

Plant

Plant (HMDB: HMDB0040610)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0040610)

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	0.1 g/L	ALOGPS
logP	2.61	ALOGPS
logP	3.69	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	2.96	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	251.74 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	142.81 m³·mol⁻¹	ChemAxon
Polarizability	54.76 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	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	232.18	31661259
DarkChem	[M-H]-	223.82	31661259
DeepCCS	[M+H]+	219.084	30932474
DeepCCS	[M-H]-	217.151	30932474
DeepCCS	[M-2H]-	250.389	30932474
DeepCCS	[M+Na]+	224.825	30932474
AllCCS	[M+H]+	227.9	32859911
AllCCS	[M+H-H2O]+	226.3	32859911
AllCCS	[M+NH4]+	229.3	32859911
AllCCS	[M+Na]+	229.7	32859911
AllCCS	[M-H]-	224.0	32859911
AllCCS	[M+Na-2H]-	224.8	32859911
AllCCS	[M+HCOO]-	225.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.69 minutes	32390414
Predicted by Siyang on May 30, 2022	12.0584 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.72 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	94.5 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1841.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	157.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	87.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	116.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	122.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	657.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	513.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	738.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	710.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	389.5 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1658.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	264.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	373.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	476.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	336.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	494.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Epitheaflavic acid 3'-gallate	OC(=O)C1=CC2=C(C(O)=C(O)C=C2C2OC3=CC(O)=CC(O)=C3CC2OC(=O)C2=CC(O)=C(O)C(O)=C2)C(=O)C(O)=C1	7415.0	Standard polar	33892256
Epitheaflavic acid 3'-gallate	OC(=O)C1=CC2=C(C(O)=C(O)C=C2C2OC3=CC(O)=CC(O)=C3CC2OC(=O)C2=CC(O)=C(O)C(O)=C2)C(=O)C(O)=C1	4893.8	Standard non polar	33892256
Epitheaflavic acid 3'-gallate	OC(=O)C1=CC2=C(C(O)=C(O)C=C2C2OC3=CC(O)=CC(O)=C3CC2OC(=O)C2=CC(O)=C(O)C(O)=C2)C(=O)C(O)=C1	5924.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Epitheaflavic acid 3'-gallate,1TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O)=C4CC3OC(=O)C3=CC(O)=C(O)C(O)=C3)C=C(O)C(O)=C2C(=O)C(O)=C1	5738.1	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,1TMS,isomer #2	C[Si](C)(C)OC1=C(O)C=C(C2OC3=CC(O)=CC(O)=C3CC2OC(=O)C2=CC(O)=C(O)C(O)=C2)C2=C1C(=O)C(O)=CC(C(=O)O)=C2	5728.3	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,1TMS,isomer #3	C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3CC2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C2C=C(C(=O)O)C=C(O)C(=O)C2=C1O	5806.5	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,1TMS,isomer #4	C[Si](C)(C)OC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(C3=CC(O)=C(O)C4=C3C=C(C(=O)O)C=C(O)C4=O)OC2=C1	5769.0	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,1TMS,isomer #5	C[Si](C)(C)OC1=CC(O)=CC2=C1CC(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(C1=CC(O)=C(O)C3=C1C=C(C(=O)O)C=C(O)C3=O)O2	5741.0	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,1TMS,isomer #6	C[Si](C)(C)OC1=CC(C(=O)OC2CC3=C(O)C=C(O)C=C3OC2C2=CC(O)=C(O)C3=C2C=C(C(=O)O)C=C(O)C3=O)=CC(O)=C1O	5778.0	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,1TMS,isomer #7	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2CC3=C(O)C=C(O)C=C3OC2C2=CC(O)=C(O)C3=C2C=C(C(=O)O)C=C(O)C3=O)C=C1O	5762.4	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,1TMS,isomer #8	C[Si](C)(C)OC1=CC(C(=O)O)=CC2=C(C3OC4=CC(O)=CC(O)=C4CC3OC(=O)C3=CC(O)=C(O)C(O)=C3)C=C(O)C(O)=C2C1=O	5805.2	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,2TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O)=C4CC3OC(=O)C3=CC(O)=C(O)C(O)=C3)C=C(O)C(O)=C2C(=O)C(O[Si](C)(C)C)=C1	5617.7	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,2TMS,isomer #10	C[Si](C)(C)OC1=CC(O)=CC2=C1CC(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(C1=CC(O)=C(O[Si](C)(C)C)C3=C1C=C(C(=O)O)C=C(O)C3=O)O2	5506.8	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,2TMS,isomer #11	C[Si](C)(C)OC1=CC(C(=O)OC2CC3=C(O)C=C(O)C=C3OC2C2=CC(O)=C(O[Si](C)(C)C)C3=C2C=C(C(=O)O)C=C(O)C3=O)=CC(O)=C1O	5564.4	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,2TMS,isomer #12	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2CC3=C(O)C=C(O)C=C3OC2C2=CC(O)=C(O[Si](C)(C)C)C3=C2C=C(C(=O)O)C=C(O)C3=O)C=C1O	5546.9	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,2TMS,isomer #13	C[Si](C)(C)OC1=CC(C(=O)O)=CC2=C(C3OC4=CC(O)=CC(O)=C4CC3OC(=O)C3=CC(O)=C(O)C(O)=C3)C=C(O)C(O[Si](C)(C)C)=C2C1=O	5587.2	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,2TMS,isomer #14	C[Si](C)(C)OC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(C3=CC(O[Si](C)(C)C)=C(O)C4=C3C=C(C(=O)O)C=C(O)C4=O)OC2=C1	5600.4	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,2TMS,isomer #15	C[Si](C)(C)OC1=CC(O)=CC2=C1CC(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(C1=CC(O[Si](C)(C)C)=C(O)C3=C1C=C(C(=O)O)C=C(O)C3=O)O2	5559.1	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,2TMS,isomer #16	C[Si](C)(C)OC1=CC(C(=O)OC2CC3=C(O)C=C(O)C=C3OC2C2=CC(O[Si](C)(C)C)=C(O)C3=C2C=C(C(=O)O)C=C(O)C3=O)=CC(O)=C1O	5611.2	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,2TMS,isomer #17	C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3CC2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=C2C=C(C(=O)O)C=C(O)C(=O)C2=C1O	5619.8	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,2TMS,isomer #18	C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3CC2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C2C=C(C(=O)O)C=C(O[Si](C)(C)C)C(=O)C2=C1O	5629.5	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,2TMS,isomer #19	C[Si](C)(C)OC1=CC2=C(CC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(C3=CC(O)=C(O)C4=C3C=C(C(=O)O)C=C(O)C4=O)O2)C(O[Si](C)(C)C)=C1	5520.3	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,2TMS,isomer #2	C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O)=C4CC3OC(=O)C3=CC(O)=C(O)C(O)=C3)C=C(O)C(O[Si](C)(C)C)=C2C(=O)C(O)=C1	5548.3	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,2TMS,isomer #20	C[Si](C)(C)OC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(C3=CC(O)=C(O)C4=C3C=C(C(=O)O)C=C(O[Si](C)(C)C)C4=O)OC2=C1	5616.1	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,2TMS,isomer #21	C[Si](C)(C)OC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(C3=CC(O)=C(O)C4=C3C=C(C(=O)O)C=C(O)C4=O)OC2=C1	5594.9	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,2TMS,isomer #22	C[Si](C)(C)OC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(C3=CC(O)=C(O)C4=C3C=C(C(=O)O)C=C(O)C4=O)OC2=C1	5567.1	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,2TMS,isomer #23	C[Si](C)(C)OC1=CC(C(=O)OC2CC3=C(C=C(O)C=C3O[Si](C)(C)C)OC2C2=CC(O)=C(O)C3=C2C=C(C(=O)O)C=C(O)C3=O)=CC(O)=C1O	5546.4	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,2TMS,isomer #24	C[Si](C)(C)OC1=CC(O)=CC2=C1CC(OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)C(C1=CC(O)=C(O)C3=C1C=C(C(=O)O)C=C(O)C3=O)O2	5524.2	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,2TMS,isomer #25	C[Si](C)(C)OC1=CC(O)=CC2=C1CC(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(C1=CC(O)=C(O)C3=C1C=C(C(=O)O)C=C(O[Si](C)(C)C)C3=O)O2	5578.1	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,2TMS,isomer #26	C[Si](C)(C)OC1=CC(C(=O)OC2CC3=C(O)C=C(O)C=C3OC2C2=CC(O)=C(O)C3=C2C=C(C(=O)O)C=C(O[Si](C)(C)C)C3=O)=CC(O)=C1O	5611.6	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,2TMS,isomer #27	C[Si](C)(C)OC1=CC(C(=O)OC2CC3=C(O)C=C(O)C=C3OC2C2=CC(O)=C(O)C3=C2C=C(C(=O)O)C=C(O)C3=O)=CC(O[Si](C)(C)C)=C1O	5636.3	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,2TMS,isomer #28	C[Si](C)(C)OC1=CC(C(=O)OC2CC3=C(O)C=C(O)C=C3OC2C2=CC(O)=C(O)C3=C2C=C(C(=O)O)C=C(O)C3=O)=CC(O)=C1O[Si](C)(C)C	5561.3	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,2TMS,isomer #29	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2CC3=C(O)C=C(O)C=C3OC2C2=CC(O)=C(O)C3=C2C=C(C(=O)O)C=C(O[Si](C)(C)C)C3=O)C=C1O	5612.0	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,2TMS,isomer #3	C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O)=C4CC3OC(=O)C3=CC(O)=C(O)C(O)=C3)C=C(O[Si](C)(C)C)C(O)=C2C(=O)C(O)=C1	5600.8	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,2TMS,isomer #4	C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O[Si](C)(C)C)=CC(O)=C4CC3OC(=O)C3=CC(O)=C(O)C(O)=C3)C=C(O)C(O)=C2C(=O)C(O)=C1	5585.2	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,2TMS,isomer #5	C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O[Si](C)(C)C)=C4CC3OC(=O)C3=CC(O)=C(O)C(O)=C3)C=C(O)C(O)=C2C(=O)C(O)=C1	5540.2	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,2TMS,isomer #6	C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O)=C4CC3OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C=C(O)C(O)=C2C(=O)C(O)=C1	5585.0	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,2TMS,isomer #7	C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O)=C4CC3OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C=C(O)C(O)=C2C(=O)C(O)=C1	5583.1	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,2TMS,isomer #8	C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3CC2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C2C=C(C(=O)O)C=C(O)C(=O)C2=C1O[Si](C)(C)C	5582.3	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,2TMS,isomer #9	C[Si](C)(C)OC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(C3=CC(O)=C(O[Si](C)(C)C)C4=C3C=C(C(=O)O)C=C(O)C4=O)OC2=C1	5556.6	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,3TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O)=C4CC3OC(=O)C3=CC(O)=C(O)C(O)=C3)C=C(O)C(O[Si](C)(C)C)=C2C(=O)C(O[Si](C)(C)C)=C1	5379.6	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,3TMS,isomer #10	C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O)=C4CC3OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C=C(O)C(O[Si](C)(C)C)=C2C(=O)C(O)=C1	5348.5	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,3TMS,isomer #11	C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O)=C4CC3OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C=C(O)C(O[Si](C)(C)C)=C2C(=O)C(O)=C1	5350.2	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,3TMS,isomer #12	C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O[Si](C)(C)C)=CC(O)=C4CC3OC(=O)C3=CC(O)=C(O)C(O)=C3)C=C(O[Si](C)(C)C)C(O)=C2C(=O)C(O)=C1	5369.0	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,3TMS,isomer #13	C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O[Si](C)(C)C)=C4CC3OC(=O)C3=CC(O)=C(O)C(O)=C3)C=C(O[Si](C)(C)C)C(O)=C2C(=O)C(O)=C1	5330.7	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,3TMS,isomer #14	C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O)=C4CC3OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C=C(O[Si](C)(C)C)C(O)=C2C(=O)C(O)=C1	5390.9	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,3TMS,isomer #15	C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O)=C4CC3OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C=C(O[Si](C)(C)C)C(O)=C2C(=O)C(O)=C1	5379.8	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,3TMS,isomer #16	C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4CC3OC(=O)C3=CC(O)=C(O)C(O)=C3)C=C(O)C(O)=C2C(=O)C(O)=C1	5293.7	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,3TMS,isomer #17	C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O[Si](C)(C)C)=CC(O)=C4CC3OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C=C(O)C(O)=C2C(=O)C(O)=C1	5361.6	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,3TMS,isomer #18	C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O[Si](C)(C)C)=CC(O)=C4CC3OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C=C(O)C(O)=C2C(=O)C(O)=C1	5330.1	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,3TMS,isomer #19	C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O[Si](C)(C)C)=C4CC3OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C=C(O)C(O)=C2C(=O)C(O)=C1	5329.2	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,3TMS,isomer #2	C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O)=C4CC3OC(=O)C3=CC(O)=C(O)C(O)=C3)C=C(O[Si](C)(C)C)C(O)=C2C(=O)C(O[Si](C)(C)C)=C1	5412.0	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,3TMS,isomer #20	C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O[Si](C)(C)C)=C4CC3OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C=C(O)C(O)=C2C(=O)C(O)=C1	5293.5	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,3TMS,isomer #21	C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O)=C4CC3OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C=C(O)C(O)=C2C(=O)C(O)=C1	5424.2	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,3TMS,isomer #22	C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O)=C4CC3OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C=C(O)C(O)=C2C(=O)C(O)=C1	5357.1	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,3TMS,isomer #23	C[Si](C)(C)OC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C4=C3C=C(C(=O)O)C=C(O)C4=O)OC2=C1	5364.2	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,3TMS,isomer #24	C[Si](C)(C)OC1=CC(O)=CC2=C1CC(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(C1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C3=C1C=C(C(=O)O)C=C(O)C3=O)O2	5339.6	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,3TMS,isomer #25	C[Si](C)(C)OC1=CC(C(=O)OC2CC3=C(O)C=C(O)C=C3OC2C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C3=C2C=C(C(=O)O)C=C(O)C3=O)=CC(O)=C1O	5368.6	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,3TMS,isomer #26	C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3CC2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=C2C=C(C(=O)O)C=C(O)C(=O)C2=C1O[Si](C)(C)C	5375.5	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,3TMS,isomer #27	C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3CC2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C2C=C(C(=O)O)C=C(O[Si](C)(C)C)C(=O)C2=C1O[Si](C)(C)C	5414.5	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,3TMS,isomer #28	C[Si](C)(C)OC1=CC2=C(CC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(C3=CC(O)=C(O[Si](C)(C)C)C4=C3C=C(C(=O)O)C=C(O)C4=O)O2)C(O[Si](C)(C)C)=C1	5248.0	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,3TMS,isomer #29	C[Si](C)(C)OC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(C3=CC(O)=C(O[Si](C)(C)C)C4=C3C=C(C(=O)O)C=C(O[Si](C)(C)C)C4=O)OC2=C1	5358.5	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,3TMS,isomer #3	C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O[Si](C)(C)C)=CC(O)=C4CC3OC(=O)C3=CC(O)=C(O)C(O)=C3)C=C(O)C(O)=C2C(=O)C(O[Si](C)(C)C)=C1	5396.0	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,3TMS,isomer #30	C[Si](C)(C)OC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(C3=CC(O)=C(O[Si](C)(C)C)C4=C3C=C(C(=O)O)C=C(O)C4=O)OC2=C1	5308.4	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,3TMS,isomer #31	C[Si](C)(C)OC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(C3=CC(O)=C(O[Si](C)(C)C)C4=C3C=C(C(=O)O)C=C(O)C4=O)OC2=C1	5303.6	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,3TMS,isomer #32	C[Si](C)(C)OC1=CC(C(=O)OC2CC3=C(C=C(O)C=C3O[Si](C)(C)C)OC2C2=CC(O)=C(O[Si](C)(C)C)C3=C2C=C(C(=O)O)C=C(O)C3=O)=CC(O)=C1O	5278.3	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,3TMS,isomer #33	C[Si](C)(C)OC1=CC(O)=CC2=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)C3=C1C=C(C(=O)O)C=C(O)C3=O)O2	5267.5	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,3TMS,isomer #34	C[Si](C)(C)OC1=CC(O)=CC2=C1CC(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(C1=CC(O)=C(O[Si](C)(C)C)C3=C1C=C(C(=O)O)C=C(O[Si](C)(C)C)C3=O)O2	5335.4	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,3TMS,isomer #35	C[Si](C)(C)OC1=CC(C(=O)OC2CC3=C(O)C=C(O)C=C3OC2C2=CC(O)=C(O[Si](C)(C)C)C3=C2C=C(C(=O)O)C=C(O[Si](C)(C)C)C3=O)=CC(O)=C1O	5381.6	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,3TMS,isomer #36	C[Si](C)(C)OC1=CC(C(=O)OC2CC3=C(O)C=C(O)C=C3OC2C2=CC(O)=C(O[Si](C)(C)C)C3=C2C=C(C(=O)O)C=C(O)C3=O)=CC(O[Si](C)(C)C)=C1O	5397.4	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,3TMS,isomer #37	C[Si](C)(C)OC1=CC(C(=O)OC2CC3=C(O)C=C(O)C=C3OC2C2=CC(O)=C(O[Si](C)(C)C)C3=C2C=C(C(=O)O)C=C(O)C3=O)=CC(O)=C1O[Si](C)(C)C	5328.6	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,3TMS,isomer #38	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2CC3=C(O)C=C(O)C=C3OC2C2=CC(O)=C(O[Si](C)(C)C)C3=C2C=C(C(=O)O)C=C(O[Si](C)(C)C)C3=O)C=C1O	5379.9	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,3TMS,isomer #39	C[Si](C)(C)OC1=CC2=C(CC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(C3=CC(O[Si](C)(C)C)=C(O)C4=C3C=C(C(=O)O)C=C(O)C4=O)O2)C(O[Si](C)(C)C)=C1	5305.9	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,3TMS,isomer #4	C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O[Si](C)(C)C)=C4CC3OC(=O)C3=CC(O)=C(O)C(O)=C3)C=C(O)C(O)=C2C(=O)C(O[Si](C)(C)C)=C1	5354.0	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,3TMS,isomer #40	C[Si](C)(C)OC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(C3=CC(O[Si](C)(C)C)=C(O)C4=C3C=C(C(=O)O)C=C(O[Si](C)(C)C)C4=O)OC2=C1	5400.7	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,3TMS,isomer #41	C[Si](C)(C)OC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(C3=CC(O[Si](C)(C)C)=C(O)C4=C3C=C(C(=O)O)C=C(O)C4=O)OC2=C1	5354.3	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,3TMS,isomer #42	C[Si](C)(C)OC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(C3=CC(O[Si](C)(C)C)=C(O)C4=C3C=C(C(=O)O)C=C(O)C4=O)OC2=C1	5340.2	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,3TMS,isomer #43	C[Si](C)(C)OC1=CC(C(=O)OC2CC3=C(C=C(O)C=C3O[Si](C)(C)C)OC2C2=CC(O[Si](C)(C)C)=C(O)C3=C2C=C(C(=O)O)C=C(O)C3=O)=CC(O)=C1O	5327.3	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,3TMS,isomer #44	C[Si](C)(C)OC1=CC(O)=CC2=C1CC(OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)C(C1=CC(O[Si](C)(C)C)=C(O)C3=C1C=C(C(=O)O)C=C(O)C3=O)O2	5308.9	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,3TMS,isomer #45	C[Si](C)(C)OC1=CC(O)=CC2=C1CC(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(C1=CC(O[Si](C)(C)C)=C(O)C3=C1C=C(C(=O)O)C=C(O[Si](C)(C)C)C3=O)O2	5369.3	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,3TMS,isomer #46	C[Si](C)(C)OC1=CC(C(=O)OC2CC3=C(O)C=C(O)C=C3OC2C2=CC(O[Si](C)(C)C)=C(O)C3=C2C=C(C(=O)O)C=C(O[Si](C)(C)C)C3=O)=CC(O)=C1O	5420.2	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,3TMS,isomer #47	C[Si](C)(C)OC1=CC(C(=O)OC2CC3=C(O)C=C(O)C=C3OC2C2=CC(O[Si](C)(C)C)=C(O)C3=C2C=C(C(=O)O)C=C(O)C3=O)=CC(O[Si](C)(C)C)=C1O	5438.8	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,3TMS,isomer #48	C[Si](C)(C)OC1=CC(C(=O)OC2CC3=C(O)C=C(O)C=C3OC2C2=CC(O[Si](C)(C)C)=C(O)C3=C2C=C(C(=O)O)C=C(O)C3=O)=CC(O)=C1O[Si](C)(C)C	5367.3	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,3TMS,isomer #49	C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3CC2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=C2C=C(C(=O)O)C=C(O[Si](C)(C)C)C(=O)C2=C1O	5422.0	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,3TMS,isomer #5	C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O)=C4CC3OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C=C(O)C(O)=C2C(=O)C(O[Si](C)(C)C)=C1	5399.2	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,3TMS,isomer #50	C[Si](C)(C)OC1=CC2=C(CC(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(C3=CC(O)=C(O)C4=C3C=C(C(=O)O)C=C(O)C4=O)O2)C(O[Si](C)(C)C)=C1	5303.4	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,3TMS,isomer #51	C[Si](C)(C)OC1=CC2=C(CC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(C3=CC(O)=C(O)C4=C3C=C(C(=O)O)C=C(O)C4=O)O2)C(O[Si](C)(C)C)=C1	5257.0	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,3TMS,isomer #52	C[Si](C)(C)OC1=CC2=C(CC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(C3=CC(O)=C(O)C4=C3C=C(C(=O)O)C=C(O[Si](C)(C)C)C4=O)O2)C(O[Si](C)(C)C)=C1	5339.3	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,3TMS,isomer #53	C[Si](C)(C)OC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(C3=CC(O)=C(O)C4=C3C=C(C(=O)O)C=C(O[Si](C)(C)C)C4=O)OC2=C1	5393.6	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,3TMS,isomer #54	C[Si](C)(C)OC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(C3=CC(O)=C(O)C4=C3C=C(C(=O)O)C=C(O[Si](C)(C)C)C4=O)OC2=C1	5366.2	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,3TMS,isomer #55	C[Si](C)(C)OC1=CC(O)=C2CC(OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(C3=CC(O)=C(O)C4=C3C=C(C(=O)O)C=C(O)C4=O)OC2=C1	5405.8	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,3TMS,isomer #56	C[Si](C)(C)OC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(C3=CC(O)=C(O)C4=C3C=C(C(=O)O)C=C(O)C4=O)OC2=C1	5327.7	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,3TMS,isomer #57	C[Si](C)(C)OC1=CC(C(=O)OC2CC3=C(C=C(O)C=C3O[Si](C)(C)C)OC2C2=CC(O)=C(O)C3=C2C=C(C(=O)O)C=C(O[Si](C)(C)C)C3=O)=CC(O)=C1O	5359.9	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,3TMS,isomer #58	C[Si](C)(C)OC1=CC(C(=O)OC2CC3=C(C=C(O)C=C3O[Si](C)(C)C)OC2C2=CC(O)=C(O)C3=C2C=C(C(=O)O)C=C(O)C3=O)=CC(O[Si](C)(C)C)=C1O	5384.7	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,3TMS,isomer #59	C[Si](C)(C)OC1=CC(O)=CC2=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)C3=C1C=C(C(=O)O)C=C(O)C3=O)O2	5310.6	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,3TMS,isomer #6	C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O)=C4CC3OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C=C(O)C(O)=C2C(=O)C(O[Si](C)(C)C)=C1	5393.6	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,3TMS,isomer #60	C[Si](C)(C)OC1=CC(O)=CC2=C1CC(OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)C(C1=CC(O)=C(O)C3=C1C=C(C(=O)O)C=C(O[Si](C)(C)C)C3=O)O2	5340.7	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,3TMS,isomer #61	C[Si](C)(C)OC1=CC(C(=O)OC2CC3=C(O)C=C(O)C=C3OC2C2=CC(O)=C(O)C3=C2C=C(C(=O)O)C=C(O[Si](C)(C)C)C3=O)=CC(O[Si](C)(C)C)=C1O	5446.8	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,3TMS,isomer #62	C[Si](C)(C)OC1=CC(C(=O)OC2CC3=C(O)C=C(O)C=C3OC2C2=CC(O)=C(O)C3=C2C=C(C(=O)O)C=C(O[Si](C)(C)C)C3=O)=CC(O)=C1O[Si](C)(C)C	5379.7	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,3TMS,isomer #63	C[Si](C)(C)OC1=CC(C(=O)OC2CC3=C(O)C=C(O)C=C3OC2C2=CC(O)=C(O)C3=C2C=C(C(=O)O)C=C(O)C3=O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	5383.7	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,3TMS,isomer #7	C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O)=C4CC3OC(=O)C3=CC(O)=C(O)C(O)=C3)C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2C(=O)C(O)=C1	5389.9	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,3TMS,isomer #8	C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O[Si](C)(C)C)=CC(O)=C4CC3OC(=O)C3=CC(O)=C(O)C(O)=C3)C=C(O)C(O[Si](C)(C)C)=C2C(=O)C(O)=C1	5313.7	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,3TMS,isomer #9	C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O[Si](C)(C)C)=C4CC3OC(=O)C3=CC(O)=C(O)C(O)=C3)C=C(O)C(O[Si](C)(C)C)=C2C(=O)C(O)=C1	5280.8	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,4TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O)=C4CC3OC(=O)C3=CC(O)=C(O)C(O)=C3)C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2C(=O)C(O[Si](C)(C)C)=C1	5285.7	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,4TMS,isomer #10	C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4CC3OC(=O)C3=CC(O)=C(O)C(O)=C3)C=C(O)C(O)=C2C(=O)C(O[Si](C)(C)C)=C1	5186.8	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,4TMS,isomer #11	C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O[Si](C)(C)C)=CC(O)=C4CC3OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C=C(O)C(O)=C2C(=O)C(O[Si](C)(C)C)=C1	5215.8	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,4TMS,isomer #12	C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O[Si](C)(C)C)=CC(O)=C4CC3OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C=C(O)C(O)=C2C(=O)C(O[Si](C)(C)C)=C1	5202.5	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,4TMS,isomer #13	C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O[Si](C)(C)C)=C4CC3OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C=C(O)C(O)=C2C(=O)C(O[Si](C)(C)C)=C1	5180.6	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,4TMS,isomer #14	C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O[Si](C)(C)C)=C4CC3OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C=C(O)C(O)=C2C(=O)C(O[Si](C)(C)C)=C1	5165.0	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,4TMS,isomer #15	C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O)=C4CC3OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C=C(O)C(O)=C2C(=O)C(O[Si](C)(C)C)=C1	5278.5	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,4TMS,isomer #16	C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O)=C4CC3OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C=C(O)C(O)=C2C(=O)C(O[Si](C)(C)C)=C1	5246.1	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,4TMS,isomer #17	C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O[Si](C)(C)C)=CC(O)=C4CC3OC(=O)C3=CC(O)=C(O)C(O)=C3)C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2C(=O)C(O)=C1	5231.7	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,4TMS,isomer #18	C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O[Si](C)(C)C)=C4CC3OC(=O)C3=CC(O)=C(O)C(O)=C3)C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2C(=O)C(O)=C1	5196.3	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,4TMS,isomer #19	C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O)=C4CC3OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2C(=O)C(O)=C1	5234.3	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,4TMS,isomer #2	C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O[Si](C)(C)C)=CC(O)=C4CC3OC(=O)C3=CC(O)=C(O)C(O)=C3)C=C(O)C(O[Si](C)(C)C)=C2C(=O)C(O[Si](C)(C)C)=C1	5223.3	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,4TMS,isomer #20	C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O)=C4CC3OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2C(=O)C(O)=C1	5209.9	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,4TMS,isomer #21	C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4CC3OC(=O)C3=CC(O)=C(O)C(O)=C3)C=C(O)C(O[Si](C)(C)C)=C2C(=O)C(O)=C1	5122.4	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,4TMS,isomer #22	C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O[Si](C)(C)C)=CC(O)=C4CC3OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C=C(O)C(O[Si](C)(C)C)=C2C(=O)C(O)=C1	5132.8	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,4TMS,isomer #23	C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O[Si](C)(C)C)=CC(O)=C4CC3OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C=C(O)C(O[Si](C)(C)C)=C2C(=O)C(O)=C1	5093.3	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,4TMS,isomer #24	C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O[Si](C)(C)C)=C4CC3OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C=C(O)C(O[Si](C)(C)C)=C2C(=O)C(O)=C1	5105.0	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,4TMS,isomer #25	C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O[Si](C)(C)C)=C4CC3OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C=C(O)C(O[Si](C)(C)C)=C2C(=O)C(O)=C1	5066.6	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,4TMS,isomer #26	C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O)=C4CC3OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C=C(O)C(O[Si](C)(C)C)=C2C(=O)C(O)=C1	5204.6	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,4TMS,isomer #27	C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O)=C4CC3OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C=C(O)C(O[Si](C)(C)C)=C2C(=O)C(O)=C1	5175.7	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,4TMS,isomer #28	C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4CC3OC(=O)C3=CC(O)=C(O)C(O)=C3)C=C(O[Si](C)(C)C)C(O)=C2C(=O)C(O)=C1	5149.2	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,4TMS,isomer #29	C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O[Si](C)(C)C)=CC(O)=C4CC3OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C=C(O[Si](C)(C)C)C(O)=C2C(=O)C(O)=C1	5161.4	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,4TMS,isomer #3	C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O[Si](C)(C)C)=C4CC3OC(=O)C3=CC(O)=C(O)C(O)=C3)C=C(O)C(O[Si](C)(C)C)=C2C(=O)C(O[Si](C)(C)C)=C1	5189.4	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,4TMS,isomer #30	C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O[Si](C)(C)C)=CC(O)=C4CC3OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C=C(O[Si](C)(C)C)C(O)=C2C(=O)C(O)=C1	5126.8	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,4TMS,isomer #31	C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O[Si](C)(C)C)=C4CC3OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C=C(O[Si](C)(C)C)C(O)=C2C(=O)C(O)=C1	5129.9	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,4TMS,isomer #32	C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O[Si](C)(C)C)=C4CC3OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C=C(O[Si](C)(C)C)C(O)=C2C(=O)C(O)=C1	5095.2	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,4TMS,isomer #33	C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O)=C4CC3OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C=C(O[Si](C)(C)C)C(O)=C2C(=O)C(O)=C1	5230.6	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,4TMS,isomer #34	C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O)=C4CC3OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C=C(O[Si](C)(C)C)C(O)=C2C(=O)C(O)=C1	5198.0	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,4TMS,isomer #35	C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4CC3OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C=C(O)C(O)=C2C(=O)C(O)=C1	5130.1	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,4TMS,isomer #36	C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4CC3OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C=C(O)C(O)=C2C(=O)C(O)=C1	5103.8	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,4TMS,isomer #37	C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O[Si](C)(C)C)=CC(O)=C4CC3OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C=C(O)C(O)=C2C(=O)C(O)=C1	5218.6	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,4TMS,isomer #38	C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O[Si](C)(C)C)=CC(O)=C4CC3OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C=C(O)C(O)=C2C(=O)C(O)=C1	5189.3	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,4TMS,isomer #39	C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O[Si](C)(C)C)=C4CC3OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C=C(O)C(O)=C2C(=O)C(O)=C1	5185.5	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,4TMS,isomer #4	C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O)=C4CC3OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C=C(O)C(O[Si](C)(C)C)=C2C(=O)C(O[Si](C)(C)C)=C1	5219.3	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,4TMS,isomer #40	C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O[Si](C)(C)C)=C4CC3OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C=C(O)C(O)=C2C(=O)C(O)=C1	5161.2	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,4TMS,isomer #41	C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O)=C4CC3OC(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C=C(O)C(O)=C2C(=O)C(O)=C1	5265.9	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,4TMS,isomer #42	C[Si](C)(C)OC1=CC2=C(CC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C4=C3C=C(C(=O)O)C=C(O)C4=O)O2)C(O[Si](C)(C)C)=C1	5186.8	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,4TMS,isomer #43	C[Si](C)(C)OC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C4=C3C=C(C(=O)O)C=C(O[Si](C)(C)C)C4=O)OC2=C1	5273.5	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,4TMS,isomer #44	C[Si](C)(C)OC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C4=C3C=C(C(=O)O)C=C(O)C4=O)OC2=C1	5201.2	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,4TMS,isomer #45	C[Si](C)(C)OC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C4=C3C=C(C(=O)O)C=C(O)C4=O)OC2=C1	5162.6	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,4TMS,isomer #46	C[Si](C)(C)OC1=CC(C(=O)OC2CC3=C(C=C(O)C=C3O[Si](C)(C)C)OC2C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C3=C2C=C(C(=O)O)C=C(O)C3=O)=CC(O)=C1O	5179.3	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,4TMS,isomer #47	C[Si](C)(C)OC1=CC(O)=CC2=C1CC(OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)C(C1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C3=C1C=C(C(=O)O)C=C(O)C3=O)O2	5146.8	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,4TMS,isomer #48	C[Si](C)(C)OC1=CC(O)=CC2=C1CC(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(C1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C3=C1C=C(C(=O)O)C=C(O[Si](C)(C)C)C3=O)O2	5247.4	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,4TMS,isomer #49	C[Si](C)(C)OC1=CC(C(=O)OC2CC3=C(O)C=C(O)C=C3OC2C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C3=C2C=C(C(=O)O)C=C(O[Si](C)(C)C)C3=O)=CC(O)=C1O	5276.0	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,4TMS,isomer #5	C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O)=C4CC3OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C=C(O)C(O[Si](C)(C)C)=C2C(=O)C(O[Si](C)(C)C)=C1	5176.0	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,4TMS,isomer #50	C[Si](C)(C)OC1=CC(C(=O)OC2CC3=C(O)C=C(O)C=C3OC2C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C3=C2C=C(C(=O)O)C=C(O)C3=O)=CC(O[Si](C)(C)C)=C1O	5269.2	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,4TMS,isomer #51	C[Si](C)(C)OC1=CC(C(=O)OC2CC3=C(O)C=C(O)C=C3OC2C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C3=C2C=C(C(=O)O)C=C(O)C3=O)=CC(O)=C1O[Si](C)(C)C	5241.1	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,4TMS,isomer #52	C[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3CC2OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)=C2C=C(C(=O)O)C=C(O[Si](C)(C)C)C(=O)C2=C1O[Si](C)(C)C	5265.2	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,4TMS,isomer #53	C[Si](C)(C)OC1=CC2=C(CC(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(C3=CC(O)=C(O[Si](C)(C)C)C4=C3C=C(C(=O)O)C=C(O)C4=O)O2)C(O[Si](C)(C)C)=C1	5077.8	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,4TMS,isomer #54	C[Si](C)(C)OC1=CC2=C(CC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(C3=CC(O)=C(O[Si](C)(C)C)C4=C3C=C(C(=O)O)C=C(O)C4=O)O2)C(O[Si](C)(C)C)=C1	5039.8	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,4TMS,isomer #55	C[Si](C)(C)OC1=CC2=C(CC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(C3=CC(O)=C(O[Si](C)(C)C)C4=C3C=C(C(=O)O)C=C(O[Si](C)(C)C)C4=O)O2)C(O[Si](C)(C)C)=C1	5175.8	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,4TMS,isomer #56	C[Si](C)(C)OC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(C3=CC(O)=C(O[Si](C)(C)C)C4=C3C=C(C(=O)O)C=C(O[Si](C)(C)C)C4=O)OC2=C1	5182.9	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,4TMS,isomer #57	C[Si](C)(C)OC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(C3=CC(O)=C(O[Si](C)(C)C)C4=C3C=C(C(=O)O)C=C(O[Si](C)(C)C)C4=O)OC2=C1	5135.0	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,4TMS,isomer #58	C[Si](C)(C)OC1=CC(O)=C2CC(OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(C3=CC(O)=C(O[Si](C)(C)C)C4=C3C=C(C(=O)O)C=C(O)C4=O)OC2=C1	5156.1	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,4TMS,isomer #59	C[Si](C)(C)OC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(C3=CC(O)=C(O[Si](C)(C)C)C4=C3C=C(C(=O)O)C=C(O)C4=O)OC2=C1	5118.4	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,4TMS,isomer #6	C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O[Si](C)(C)C)=CC(O)=C4CC3OC(=O)C3=CC(O)=C(O)C(O)=C3)C=C(O[Si](C)(C)C)C(O)=C2C(=O)C(O[Si](C)(C)C)=C1	5234.0	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,4TMS,isomer #60	C[Si](C)(C)OC1=CC(C(=O)OC2CC3=C(C=C(O)C=C3O[Si](C)(C)C)OC2C2=CC(O)=C(O[Si](C)(C)C)C3=C2C=C(C(=O)O)C=C(O[Si](C)(C)C)C3=O)=CC(O)=C1O	5161.6	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,4TMS,isomer #61	C[Si](C)(C)OC1=CC(C(=O)OC2CC3=C(C=C(O)C=C3O[Si](C)(C)C)OC2C2=CC(O)=C(O[Si](C)(C)C)C3=C2C=C(C(=O)O)C=C(O)C3=O)=CC(O[Si](C)(C)C)=C1O	5135.0	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,4TMS,isomer #62	C[Si](C)(C)OC1=CC(O)=CC2=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[Si](C)(C)C)C3=C1C=C(C(=O)O)C=C(O)C3=O)O2	5106.8	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,4TMS,isomer #63	C[Si](C)(C)OC1=CC(O)=CC2=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)C3=C1C=C(C(=O)O)C=C(O[Si](C)(C)C)C3=O)O2	5121.6	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,4TMS,isomer #64	C[Si](C)(C)OC1=CC(C(=O)OC2CC3=C(O)C=C(O)C=C3OC2C2=CC(O)=C(O[Si](C)(C)C)C3=C2C=C(C(=O)O)C=C(O[Si](C)(C)C)C3=O)=CC(O[Si](C)(C)C)=C1O	5250.2	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,4TMS,isomer #65	C[Si](C)(C)OC1=CC(C(=O)OC2CC3=C(O)C=C(O)C=C3OC2C2=CC(O)=C(O[Si](C)(C)C)C3=C2C=C(C(=O)O)C=C(O[Si](C)(C)C)C3=O)=CC(O)=C1O[Si](C)(C)C	5217.8	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,4TMS,isomer #66	C[Si](C)(C)OC1=CC(C(=O)OC2CC3=C(O)C=C(O)C=C3OC2C2=CC(O)=C(O[Si](C)(C)C)C3=C2C=C(C(=O)O)C=C(O)C3=O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	5234.0	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,4TMS,isomer #67	C[Si](C)(C)OC1=CC2=C(CC(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(C3=CC(O[Si](C)(C)C)=C(O)C4=C3C=C(C(=O)O)C=C(O)C4=O)O2)C(O[Si](C)(C)C)=C1	5113.3	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,4TMS,isomer #68	C[Si](C)(C)OC1=CC2=C(CC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(C3=CC(O[Si](C)(C)C)=C(O)C4=C3C=C(C(=O)O)C=C(O)C4=O)O2)C(O[Si](C)(C)C)=C1	5090.5	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,4TMS,isomer #69	C[Si](C)(C)OC1=CC2=C(CC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(C3=CC(O[Si](C)(C)C)=C(O)C4=C3C=C(C(=O)O)C=C(O[Si](C)(C)C)C4=O)O2)C(O[Si](C)(C)C)=C1	5197.4	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,4TMS,isomer #7	C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O[Si](C)(C)C)=C4CC3OC(=O)C3=CC(O)=C(O)C(O)=C3)C=C(O[Si](C)(C)C)C(O)=C2C(=O)C(O[Si](C)(C)C)=C1	5193.6	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,4TMS,isomer #70	C[Si](C)(C)OC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(C3=CC(O[Si](C)(C)C)=C(O)C4=C3C=C(C(=O)O)C=C(O[Si](C)(C)C)C4=O)OC2=C1	5204.9	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,4TMS,isomer #71	C[Si](C)(C)OC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(C3=CC(O[Si](C)(C)C)=C(O)C4=C3C=C(C(=O)O)C=C(O[Si](C)(C)C)C4=O)OC2=C1	5161.4	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,4TMS,isomer #72	C[Si](C)(C)OC1=CC(O)=C2CC(OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(C3=CC(O[Si](C)(C)C)=C(O)C4=C3C=C(C(=O)O)C=C(O)C4=O)OC2=C1	5194.5	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,4TMS,isomer #73	C[Si](C)(C)OC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(C3=CC(O[Si](C)(C)C)=C(O)C4=C3C=C(C(=O)O)C=C(O)C4=O)OC2=C1	5155.9	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,4TMS,isomer #74	C[Si](C)(C)OC1=CC(C(=O)OC2CC3=C(C=C(O)C=C3O[Si](C)(C)C)OC2C2=CC(O[Si](C)(C)C)=C(O)C3=C2C=C(C(=O)O)C=C(O[Si](C)(C)C)C3=O)=CC(O)=C1O	5180.0	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,4TMS,isomer #75	C[Si](C)(C)OC1=CC(C(=O)OC2CC3=C(C=C(O)C=C3O[Si](C)(C)C)OC2C2=CC(O[Si](C)(C)C)=C(O)C3=C2C=C(C(=O)O)C=C(O)C3=O)=CC(O[Si](C)(C)C)=C1O	5167.1	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,4TMS,isomer #76	C[Si](C)(C)OC1=CC(O)=CC2=C1CC(OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(C1=CC(O[Si](C)(C)C)=C(O)C3=C1C=C(C(=O)O)C=C(O)C3=O)O2	5140.3	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,4TMS,isomer #77	C[Si](C)(C)OC1=CC(O)=CC2=C1CC(OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C1)C(C1=CC(O[Si](C)(C)C)=C(O)C3=C1C=C(C(=O)O)C=C(O[Si](C)(C)C)C3=O)O2	5145.8	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,4TMS,isomer #78	C[Si](C)(C)OC1=CC(C(=O)OC2CC3=C(O)C=C(O)C=C3OC2C2=CC(O[Si](C)(C)C)=C(O)C3=C2C=C(C(=O)O)C=C(O[Si](C)(C)C)C3=O)=CC(O[Si](C)(C)C)=C1O	5270.0	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,4TMS,isomer #79	C[Si](C)(C)OC1=CC(C(=O)OC2CC3=C(O)C=C(O)C=C3OC2C2=CC(O[Si](C)(C)C)=C(O)C3=C2C=C(C(=O)O)C=C(O[Si](C)(C)C)C3=O)=CC(O)=C1O[Si](C)(C)C	5238.8	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,4TMS,isomer #8	C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O)=C4CC3OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C=C(O[Si](C)(C)C)C(O)=C2C(=O)C(O[Si](C)(C)C)=C1	5225.6	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,4TMS,isomer #80	C[Si](C)(C)OC1=CC(C(=O)OC2CC3=C(O)C=C(O)C=C3OC2C2=CC(O[Si](C)(C)C)=C(O)C3=C2C=C(C(=O)O)C=C(O)C3=O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	5268.5	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,4TMS,isomer #81	C[Si](C)(C)OC1=CC2=C(CC(OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(C3=CC(O)=C(O)C4=C3C=C(C(=O)O)C=C(O)C4=O)O2)C(O[Si](C)(C)C)=C1	5160.0	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,4TMS,isomer #82	C[Si](C)(C)OC1=CC2=C(CC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(C3=CC(O)=C(O)C4=C3C=C(C(=O)O)C=C(O)C4=O)O2)C(O[Si](C)(C)C)=C1	5139.9	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,4TMS,isomer #83	C[Si](C)(C)OC1=CC2=C(CC(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C)=C3)C(C3=CC(O)=C(O)C4=C3C=C(C(=O)O)C=C(O[Si](C)(C)C)C4=O)O2)C(O[Si](C)(C)C)=C1	5177.2	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,4TMS,isomer #84	C[Si](C)(C)OC1=CC2=C(CC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C(C3=CC(O)=C(O)C4=C3C=C(C(=O)O)C=C(O[Si](C)(C)C)C4=O)O2)C(O[Si](C)(C)C)=C1	5147.5	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,4TMS,isomer #85	C[Si](C)(C)OC1=CC(O)=C2CC(OC(=O)C3=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C3)C(C3=CC(O)=C(O)C4=C3C=C(C(=O)O)C=C(O[Si](C)(C)C)C4=O)OC2=C1	5255.6	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,4TMS,isomer #86	C[Si](C)(C)OC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(C3=CC(O)=C(O)C4=C3C=C(C(=O)O)C=C(O[Si](C)(C)C)C4=O)OC2=C1	5222.2	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,4TMS,isomer #87	C[Si](C)(C)OC1=CC(O)=C2CC(OC(=O)C3=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3)C(C3=CC(O)=C(O)C4=C3C=C(C(=O)O)C=C(O)C4=O)OC2=C1	5237.6	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,4TMS,isomer #88	C[Si](C)(C)OC1=CC(C(=O)OC2CC3=C(C=C(O)C=C3O[Si](C)(C)C)OC2C2=CC(O)=C(O)C3=C2C=C(C(=O)O)C=C(O[Si](C)(C)C)C3=O)=CC(O[Si](C)(C)C)=C1O	5228.7	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,4TMS,isomer #89	C[Si](C)(C)OC1=CC(O)=CC2=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)C3=C1C=C(C(=O)O)C=C(O[Si](C)(C)C)C3=O)O2	5209.1	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,4TMS,isomer #9	C[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O)=C4CC3OC(=O)C3=CC(O)=C(O[Si](C)(C)C)C(O)=C3)C=C(O[Si](C)(C)C)C(O)=C2C(=O)C(O[Si](C)(C)C)=C1	5189.9	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,4TMS,isomer #90	C[Si](C)(C)OC1=CC(O)=CC2=C1CC(OC(=O)C1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(C1=CC(O)=C(O)C3=C1C=C(C(=O)O)C=C(O)C3=O)O2	5222.4	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,4TMS,isomer #91	C[Si](C)(C)OC1=CC(C(=O)OC2CC3=C(O)C=C(O)C=C3OC2C2=CC(O)=C(O)C3=C2C=C(C(=O)O)C=C(O[Si](C)(C)C)C3=O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	5299.4	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O)=C4CC3OC(=O)C3=CC(O)=C(O)C(O)=C3)C=C(O)C(O)=C2C(=O)C(O)=C1	6011.2	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C2OC3=CC(O)=CC(O)=C3CC2OC(=O)C2=CC(O)=C(O)C(O)=C2)C2=C1C(=O)C(O)=CC(C(=O)O)=C2	5974.0	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3CC2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C2C=C(C(=O)O)C=C(O)C(=O)C2=C1O	6024.8	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(C3=CC(O)=C(O)C4=C3C=C(C(=O)O)C=C(O)C4=O)OC2=C1	5990.6	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1CC(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(C1=CC(O)=C(O)C3=C1C=C(C(=O)O)C=C(O)C3=O)O2	5957.9	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2CC3=C(O)C=C(O)C=C3OC2C2=CC(O)=C(O)C3=C2C=C(C(=O)O)C=C(O)C3=O)=CC(O)=C1O	6005.8	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2CC3=C(O)C=C(O)C=C3OC2C2=CC(O)=C(O)C3=C2C=C(C(=O)O)C=C(O)C3=O)C=C1O	6032.7	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,1TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC2=C(C3OC4=CC(O)=CC(O)=C4CC3OC(=O)C3=CC(O)=C(O)C(O)=C3)C=C(O)C(O)=C2C1=O	6009.7	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O)=C4CC3OC(=O)C3=CC(O)=C(O)C(O)=C3)C=C(O)C(O)=C2C(=O)C(O[Si](C)(C)C(C)(C)C)=C1	6142.1	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1CC(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C3=C1C=C(C(=O)O)C=C(O)C3=O)O2	6034.4	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2CC3=C(O)C=C(O)C=C3OC2C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C3=C2C=C(C(=O)O)C=C(O)C3=O)=CC(O)=C1O	6104.3	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2CC3=C(O)C=C(O)C=C3OC2C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C3=C2C=C(C(=O)O)C=C(O)C3=O)C=C1O	6130.9	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC2=C(C3OC4=CC(O)=CC(O)=C4CC3OC(=O)C3=CC(O)=C(O)C(O)=C3)C=C(O)C(O[Si](C)(C)C(C)(C)C)=C2C1=O	6115.3	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(C3=CC(O[Si](C)(C)C(C)(C)C)=C(O)C4=C3C=C(C(=O)O)C=C(O)C4=O)OC2=C1	6098.9	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1CC(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(C1=CC(O[Si](C)(C)C(C)(C)C)=C(O)C3=C1C=C(C(=O)O)C=C(O)C3=O)O2	6063.9	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2CC3=C(O)C=C(O)C=C3OC2C2=CC(O[Si](C)(C)C(C)(C)C)=C(O)C3=C2C=C(C(=O)O)C=C(O)C3=O)=CC(O)=C1O	6135.7	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3CC2OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)=C2C=C(C(=O)O)C=C(O)C(=O)C2=C1O	6166.4	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3CC2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C2C=C(C(=O)O)C=C(O[Si](C)(C)C(C)(C)C)C(=O)C2=C1O	6148.9	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC2=C(CC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(C3=CC(O)=C(O)C4=C3C=C(C(=O)O)C=C(O)C4=O)O2)C(O[Si](C)(C)C(C)(C)C)=C1	6037.3	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O)=C4CC3OC(=O)C3=CC(O)=C(O)C(O)=C3)C=C(O)C(O[Si](C)(C)C(C)(C)C)=C2C(=O)C(O)=C1	6099.1	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(C3=CC(O)=C(O)C4=C3C=C(C(=O)O)C=C(O[Si](C)(C)C(C)(C)C)C4=O)OC2=C1	6119.3	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C(C3=CC(O)=C(O)C4=C3C=C(C(=O)O)C=C(O)C4=O)OC2=C1	6104.4	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,2TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C(C3=CC(O)=C(O)C4=C3C=C(C(=O)O)C=C(O)C4=O)OC2=C1	6101.1	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,2TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2CC3=C(C=C(O)C=C3O[Si](C)(C)C(C)(C)C)OC2C2=CC(O)=C(O)C3=C2C=C(C(=O)O)C=C(O)C3=O)=CC(O)=C1O	6066.5	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,2TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1CC(OC(=O)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)C(C1=CC(O)=C(O)C3=C1C=C(C(=O)O)C=C(O)C3=O)O2	6069.0	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,2TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC2=C1CC(OC(=O)C1=CC(O)=C(O)C(O)=C1)C(C1=CC(O)=C(O)C3=C1C=C(C(=O)O)C=C(O[Si](C)(C)C(C)(C)C)C3=O)O2	6078.1	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,2TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2CC3=C(O)C=C(O)C=C3OC2C2=CC(O)=C(O)C3=C2C=C(C(=O)O)C=C(O[Si](C)(C)C(C)(C)C)C3=O)=CC(O)=C1O	6135.9	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,2TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2CC3=C(O)C=C(O)C=C3OC2C2=CC(O)=C(O)C3=C2C=C(C(=O)O)C=C(O)C3=O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	6176.9	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,2TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2CC3=C(O)C=C(O)C=C3OC2C2=CC(O)=C(O)C3=C2C=C(C(=O)O)C=C(O)C3=O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	6114.4	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,2TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2CC3=C(O)C=C(O)C=C3OC2C2=CC(O)=C(O)C3=C2C=C(C(=O)O)C=C(O[Si](C)(C)C(C)(C)C)C3=O)C=C1O	6152.5	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O)=C4CC3OC(=O)C3=CC(O)=C(O)C(O)=C3)C=C(O[Si](C)(C)C(C)(C)C)C(O)=C2C(=O)C(O)=C1	6131.7	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O)=C4CC3OC(=O)C3=CC(O)=C(O)C(O)=C3)C=C(O)C(O)=C2C(=O)C(O)=C1	6119.5	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C4CC3OC(=O)C3=CC(O)=C(O)C(O)=C3)C=C(O)C(O)=C2C(=O)C(O)=C1	6079.2	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O)=C4CC3OC(=O)C3=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C3)C=C(O)C(O)=C2C(=O)C(O)=C1	6136.6	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C1=CC2=C(C3OC4=CC(O)=CC(O)=C4CC3OC(=O)C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C3)C=C(O)C(O)=C2C(=O)C(O)=C1	6151.6	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(C2OC3=CC(O)=CC(O)=C3CC2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C2C=C(C(=O)O)C=C(O)C(=O)C2=C1O[Si](C)(C)C(C)(C)C	6093.7	Semi standard non polar	33892256
Epitheaflavic acid 3'-gallate,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(O)=C2CC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(C3=CC(O)=C(O[Si](C)(C)C(C)(C)C)C4=C3C=C(C(=O)O)C=C(O)C4=O)OC2=C1	6064.0	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 - Epitheaflavic acid 3'-gallate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ufr-0910240000-0d3f46b3cbe4089acc7c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epitheaflavic acid 3'-gallate GC-MS (1 TMS) - 70eV, Positive	splash10-03ms-3690616000-425716991736a0220efe	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epitheaflavic acid 3'-gallate GC-MS ("Epitheaflavic acid 3'-gallate,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epitheaflavic acid 3'-gallate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epitheaflavic acid 3'-gallate GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epitheaflavic acid 3'-gallate GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epitheaflavic acid 3'-gallate GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epitheaflavic acid 3'-gallate GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epitheaflavic acid 3'-gallate GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epitheaflavic acid 3'-gallate GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epitheaflavic acid 3'-gallate GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epitheaflavic acid 3'-gallate GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epitheaflavic acid 3'-gallate GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epitheaflavic acid 3'-gallate GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epitheaflavic acid 3'-gallate GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epitheaflavic acid 3'-gallate GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epitheaflavic acid 3'-gallate GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epitheaflavic acid 3'-gallate GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epitheaflavic acid 3'-gallate GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epitheaflavic acid 3'-gallate GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epitheaflavic acid 3'-gallate GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epitheaflavic acid 3'-gallate GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epitheaflavic acid 3'-gallate GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epitheaflavic acid 3'-gallate GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Epitheaflavic acid 3'-gallate GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-15	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 - Epitheaflavic acid 3'-gallate 10V, Positive-QTOF	splash10-01p9-0900160000-ec9af86262bad82c0c60	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epitheaflavic acid 3'-gallate 20V, Positive-QTOF	splash10-0fki-0911020000-e5266294105ec53a42a1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epitheaflavic acid 3'-gallate 40V, Positive-QTOF	splash10-00dr-2910000000-bfdc2fe781868e1ca2f6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epitheaflavic acid 3'-gallate 10V, Negative-QTOF	splash10-004i-0200090000-c8adb40eeadd2668d164	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epitheaflavic acid 3'-gallate 20V, Negative-QTOF	splash10-016r-0502390000-a445e0dbb2b23e8bb497	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epitheaflavic acid 3'-gallate 40V, Negative-QTOF	splash10-00or-0900010000-c1b25f988c2cff8d3d89	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epitheaflavic acid 3'-gallate 10V, Negative-QTOF	splash10-004i-0300090000-de9e94c430b8b383b2b2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epitheaflavic acid 3'-gallate 20V, Negative-QTOF	splash10-016r-0601190000-8822fbdf4c6641e52420	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epitheaflavic acid 3'-gallate 40V, Negative-QTOF	splash10-004i-0910120000-9b88400597639d2f0bdf	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epitheaflavic acid 3'-gallate 10V, Positive-QTOF	splash10-03e9-0000590000-c3be43c9569a00a45a98	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epitheaflavic acid 3'-gallate 20V, Positive-QTOF	splash10-03e9-0102590000-3d01f7ad28a59dcba453	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Epitheaflavic acid 3'-gallate 40V, Positive-QTOF	splash10-0fbj-3744590000-e1b84fdba10e8c0b7de0	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

142

FooDB ID

FDB020401

KNApSAcK ID

Not Available

Chemspider ID

35014971

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

57524537

PDB ID

Not Available

ChEBI ID

172755

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.. .

Enzymes

Enzyme Details

1. UDP-glucuronosyltransferase 1-1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:: UGT1A1
Uniprot ID:: P22309
Molecular weight:: 59590.91

Reactions

Epitheaflavic acid 3'-gallate → 6-({8-carboxy-1-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-3,4-dihydroxy-5-oxo-5H-benzo[7]annulen-6-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid	details
Epitheaflavic acid 3'-gallate → 6-({8-carboxy-1-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-3,6-dihydroxy-5-oxo-5H-benzo[7]annulen-4-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid	details
Epitheaflavic acid 3'-gallate → 6-({8-carboxy-1-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-4,6-dihydroxy-5-oxo-5H-benzo[7]annulen-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid	details
Epitheaflavic acid 3'-gallate → 6-(5-{[(2-{8-carboxy-3,4,6-trihydroxy-5-oxo-5H-benzo[7]annulen-1-yl}-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl)oxy]carbonyl}-2,3-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid	details
Epitheaflavic acid 3'-gallate → 6-(4-{[(2-{8-carboxy-3,4,6-trihydroxy-5-oxo-5H-benzo[7]annulen-1-yl}-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl)oxy]carbonyl}-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid	details
Epitheaflavic acid 3'-gallate → 6-[(2-{8-carboxy-3,4,6-trihydroxy-5-oxo-5H-benzo[7]annulen-1-yl}-7-hydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-5-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid	details
Epitheaflavic acid 3'-gallate → 6-[(2-{8-carboxy-3,4,6-trihydroxy-5-oxo-5H-benzo[7]annulen-1-yl}-5-hydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid	details
Epitheaflavic acid 3'-gallate → 6-{1-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-3,4,6-trihydroxy-5-oxo-5H-benzo[7]annulene-8-carbonyloxy}-3,4,5-trihydroxyoxane-2-carboxylic acid	details

Enzyme Details

2. Glycine N-acyltransferase

General function:: Involved in glycine N-acyltransferase activity
Specific function:: Mitochondrial acyltransferase which transfers an acyl group to the N-terminus of glycine and glutamine, although much less efficiently. Can conjugate numerous substrates to form a variety of N-acylglycines, with a preference for benzoyl-CoA over phenylacetyl-CoA as acyl donors. Thereby detoxify xenobiotics, such as benzoic acid or salicylic acid, and endogenous organic acids, such as isovaleric acid.
Gene Name:: GLYAT
Uniprot ID:: Q6IB77
Molecular weight:: 18506.33

Reactions

Epitheaflavic acid 3'-gallate → 2-[({1-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-3,4,6-trihydroxy-5-oxo-5H-benzo[7]annulen-8-yl}(hydroxy)methylidene)amino]acetic acid	details

Enzyme Details

3. Sulfotransferase 1A3

General function:: sulfotransferase activity
Specific function:: Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) as sulfonate donor to catalyze the sulfate conjugation of phenolic monoamines (neurotransmitters such as dopamine, norepinephrine and serotonin) and phenolic and catechol drugs.
Gene Name:: SULT1A3
Uniprot ID:: P0DMM9
Molecular weight:: 34195.96

Reactions

Epitheaflavic acid 3'-gallate → 1-{3-[3,5-dihydroxy-4-(sulfooxy)benzoyloxy]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl}-3,4,6-trihydroxy-5-oxo-5H-benzo[7]annulene-8-carboxylic acid	details

Showing metabocard for Epitheaflavic acid 3'-gallate (HMDB0040610)

MOL for HMDB0040610 (Epitheaflavic acid 3'-gallate)

3D MOL for HMDB0040610 (Epitheaflavic acid 3'-gallate)

3D SDF for HMDB0040610 (Epitheaflavic acid 3'-gallate)

3D-SDF for HMDB0040610 (Epitheaflavic acid 3'-gallate)

PDB for HMDB0040610 (Epitheaflavic acid 3'-gallate)

3D PDB for HMDB0040610 (Epitheaflavic acid 3'-gallate)

SMILES for HMDB0040610 (Epitheaflavic acid 3'-gallate)

INCHI for HMDB0040610 (Epitheaflavic acid 3'-gallate)

Structure for HMDB0040610 (Epitheaflavic acid 3'-gallate)

3D Structure for HMDB0040610 (Epitheaflavic acid 3'-gallate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions

Reactions

Reactions