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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:29:22 UTC

Update Date

2022-03-07 02:52:06 UTC

HMDB ID

HMDB0029275

Secondary Accession Numbers

HMDB29275

Metabolite Identification

Common Name

Gallagic acid

Description

Gallagic acid is a constituent of Punica granatum (pomegranate) [CCD].

Structure

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


  Mrv0541 04131201302D          

 44 51  0  0  0  0            999 V2000
   -0.4125    4.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    4.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    2.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    3.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    4.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    1.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    1.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    1.5321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.5304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -1.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -2.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1598   -1.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1598   -0.9429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -2.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -3.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -3.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -3.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    5.2447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    4.4196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1932    3.1527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    1.9446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    2.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    3.1821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    3.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    0.2946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.7679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1598    0.7071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743   -2.1805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -3.4180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -4.2430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    2.7696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -2.1805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2 36  1  0  0  0  0
 36  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 12 11  1  0  0  0  0
 10 11  2  0  0  0  0
 14 15  1  0  0  0  0
 12 15  1  0  0  0  0
 14 19  2  0  0  0  0
 14 13  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 13 16  2  0  0  0  0
 16 20  1  0  0  0  0
 21  9  1  0  0  0  0
 13 10  1  0  0  0  0
  9 10  1  0  0  0  0
 20 21  1  0  0  0  0
 18 25  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 29 23  1  0  0  0  0
 22 23  2  0  0  0  0
 22 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
  1 30  1  0  0  0  0
  5 31  1  0  0  0  0
  4 32  1  0  0  0  0
  7 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
  8 37  1  0  0  0  0
 20 38  2  0  0  0  0
 19 39  1  0  0  0  0
 24 40  2  0  0  0  0
 27 41  1  0  0  0  0
 28 42  1  0  0  0  0
 12 43  2  0  0  0  0
 26 44  1  0  0  0  0
M  END

HMDB0029275
     RDKit          3D
Gallagic acid
 56 63  0  0  0  0  0  0  0  0999 V2000
   -6.0453   -2.1253    2.1530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9974   -1.8052    1.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9265   -1.1337    2.2174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0978   -0.4015    1.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1222    0.5054    1.7885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5248    1.4931    2.7186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8243    0.5168    1.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0598    1.4140    1.9746 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2485    1.4910    1.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8070    2.3716    2.4156 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8033    0.5974    0.8703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9864   -0.3967    0.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5238   -1.4419   -0.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7575   -2.3929   -0.8612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5598   -2.4520   -0.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1732   -3.4438   -1.1534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1793   -1.4767    0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3605   -0.4636    0.5836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5630   -1.4873    0.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6407   -1.7616   -0.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8375   -2.1143    0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9341   -2.5352   -0.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8554   -2.6005   -2.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9846   -3.0313   -2.7036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6848   -2.2442   -2.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5779   -2.2955   -4.0219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5649   -1.8180   -1.9003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4050   -1.4537   -2.5988 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8811   -1.4653   -0.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4285   -2.5118   -1.3480 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054   -0.5029   -0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9995   -0.5083   -0.2910 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8380    0.3843    0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0720    0.3287   -0.0300 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3163    1.5432    0.8204 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1572    2.6090    0.8215 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6291    3.8679    0.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4424    5.0004    1.0074 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2745    3.9708    1.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7972    5.2771    1.2518 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4027    2.8829    1.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0992    3.2698    1.1719 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9578    1.5710    1.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1321    0.5751    0.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8493    0.1719    0.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5109    2.4427    2.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6289   -2.4354    1.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8554   -2.8110   -0.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9979   -3.1021   -3.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3268   -2.5869   -4.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3418   -1.4925   -3.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8410   -3.2364   -1.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2310    2.4894    0.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4249    4.9064    0.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9191    5.6413    1.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7545    4.2065    1.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 13 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  2  0
 43 44  1  0
 21  2  1  0
 44 31  2  0
 19  4  1  0
 27 20  1  0
 43 35  1  0
 18  7  1  0
 44 11  1  0
 18 12  1  0
  4 45  1  0
  6 46  1  0
 19 47  1  0
 22 48  1  0
 24 49  1  0
 26 50  1  0
 28 51  1  0
 30 52  1  0
 36 53  1  0
 38 54  1  0
 40 55  1  0
 42 56  1  0
M  END


  Mrv0541 04131201302D          

 44 51  0  0  0  0            999 V2000
   -0.4125    4.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    4.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    2.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    3.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    4.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    1.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    1.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    1.5321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3020   -0.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8414    1.9446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5559    3.1821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1914   -2.1805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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 36  3  2  0  0  0  0
  3  4  1  0  0  0  0
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  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  2  0  0  0  0
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  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
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 10 11  2  0  0  0  0
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 13 16  2  0  0  0  0
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 21  9  1  0  0  0  0
 13 10  1  0  0  0  0
  9 10  1  0  0  0  0
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 17 22  1  0  0  0  0
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 29 23  1  0  0  0  0
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 22 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
  1 30  1  0  0  0  0
  5 31  1  0  0  0  0
  4 32  1  0  0  0  0
  7 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
  8 37  1  0  0  0  0
 20 38  2  0  0  0  0
 19 39  1  0  0  0  0
 24 40  2  0  0  0  0
 27 41  1  0  0  0  0
 28 42  1  0  0  0  0
 12 43  2  0  0  0  0
 26 44  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029275

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC2=C(C3C(OC2=O)C(O)=C2OC(=O)C4=C5C(OC(=O)C3=C25)=C(O)C2=C4C3=C(C=C(O)C(O)=C3O)C(=O)O2)C(O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C28H12O16/c29-5-1-3-7(17(33)15(5)31)9-13-11-12-14(28(40)44-23(11)19(35)21(9)41-25(3)37)10-8-4(2-6(30)16(32)18(8)34)26(38)42-22(10)20(36)24(12)43-27(13)39/h1-2,9,21,29-36H

> <INCHI_KEY>
FMQVGTFRDKFGPD-UHFFFAOYSA-N

> <FORMULA>
C28H12O16

> <MOLECULAR_WEIGHT>
604.3853

> <EXACT_MASS>
604.012534336

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
54.04228750502739

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5,6,12,19,20,21,27-octahydroxy-10,14,25,29-tetraoxaoctacyclo[14.14.2.0²,¹¹.0³,⁸.0¹³,³¹.0¹⁷,²⁶.0¹⁸,²³.0²⁸,³²]dotriaconta-1(31),2(11),3(8),4,6,12,16(32),18(23),19,21,27-undecaene-9,15,24,30-tetrone

> <ALOGPS_LOGP>
2.77

> <JCHEM_LOGP>
1.3308330723333328

> <ALOGPS_LOGS>
-2.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.937276141614091

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.245919152954201

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8765908031546354

> <JCHEM_POLAR_SURFACE_AREA>
267.03999999999996

> <JCHEM_REFRACTIVITY>
140.8462

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.41e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5,6,12,19,20,21,27-octahydroxy-10,14,25,29-tetraoxaoctacyclo[14.14.2.0²,¹¹.0³,⁸.0¹³,³¹.0¹⁷,²⁶.0¹⁸,²³.0²⁸,³²]dotriaconta-1(31),2(11),3(8),4,6,12,16(32),18(23),19,21,27-undecaene-9,15,24,30-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029275
     RDKit          3D
Gallagic acid
 56 63  0  0  0  0  0  0  0  0999 V2000
   -6.0453   -2.1253    2.1530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9974   -1.8052    1.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9265   -1.1337    2.2174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0978   -0.4015    1.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1222    0.5054    1.7885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5248    1.4931    2.7186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8243    0.5168    1.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0598    1.4140    1.9746 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2485    1.4910    1.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8070    2.3716    2.4156 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8033    0.5974    0.8703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9864   -0.3967    0.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5238   -1.4419   -0.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7575   -2.3929   -0.8612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5598   -2.4520   -0.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1732   -3.4438   -1.1534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1793   -1.4767    0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3605   -0.4636    0.5836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5630   -1.4873    0.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6407   -1.7616   -0.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8375   -2.1143    0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9341   -2.5352   -0.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8554   -2.6005   -2.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9846   -3.0313   -2.7036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6848   -2.2442   -2.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5779   -2.2955   -4.0219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5649   -1.8180   -1.9003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4050   -1.4537   -2.5988 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8811   -1.4653   -0.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4285   -2.5118   -1.3480 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054   -0.5029   -0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9995   -0.5083   -0.2910 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8380    0.3843    0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0720    0.3287   -0.0300 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3163    1.5432    0.8204 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1572    2.6090    0.8215 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6291    3.8679    0.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4424    5.0004    1.0074 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2745    3.9708    1.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7972    5.2771    1.2518 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4027    2.8829    1.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0992    3.2698    1.1719 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9578    1.5710    1.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1321    0.5751    0.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8493    0.1719    0.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5109    2.4427    2.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6289   -2.4354    1.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8554   -2.8110   -0.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9979   -3.1021   -3.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3268   -2.5869   -4.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3418   -1.4925   -3.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8410   -3.2364   -1.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2310    2.4894    0.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4249    4.9064    0.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9191    5.6413    1.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7545    4.2065    1.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 13 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  2  0
 43 44  1  0
 21  2  1  0
 44 31  2  0
 19  4  1  0
 27 20  1  0
 43 35  1  0
 18  7  1  0
 44 11  1  0
 18 12  1  0
  4 45  1  0
  6 46  1  0
 19 47  1  0
 22 48  1  0
 24 49  1  0
 26 50  1  0
 28 51  1  0
 30 52  1  0
 36 53  1  0
 38 54  1  0
 40 55  1  0
 42 56  1  0
M  END

HEADER    PROTEIN                                 13-APR-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-APR-12         0                                  
HETATM    1  C   UNK     0      -0.770   8.250   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.104   7.480   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.770   5.170   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.564   5.940   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.564   7.480   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.770   3.630   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.104   2.860   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.104   1.320   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.770   0.550   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.564   1.320   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.564   2.860   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.897   3.630   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.897   0.550   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.231   1.320   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.231   2.860   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.897  -0.990   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.231  -1.760   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.565  -0.990   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.565   0.550   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.564  -1.760   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.770  -0.990   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.231  -3.300   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.565  -4.070   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.898  -3.300   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.898  -1.760   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.897  -4.070   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.897  -5.610   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.231  -6.380   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.565  -5.610   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.770   9.790   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       1.897   8.250   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       2.227   5.885   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -3.437   3.630   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -3.437   5.170   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -4.771   5.940   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -2.104   5.940   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -3.437   0.550   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       0.564  -3.300   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       5.898   1.320   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       7.232  -4.070   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       0.564  -6.380   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       3.231  -7.920   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       1.897   5.170   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       0.357  -4.070   0.000  0.00  0.00           O+0
CONECT    1    2    5   30                                                  
CONECT    2    1   36                                                       
CONECT    3   36    4    6                                                  
CONECT    4    3    5   32                                                  
CONECT    5    4    1   31                                                  
CONECT    6    3    7   11                                                  
CONECT    7    6    8   33                                                  
CONECT    8    7    9   37                                                  
CONECT    9    8   21   10                                                  
CONECT   10   11   13    9                                                  
CONECT   11    6   12   10                                                  
CONECT   12   11   15   43                                                  
CONECT   13   14   16   10                                                  
CONECT   14   15   19   13                                                  
CONECT   15   14   12                                                       
CONECT   16   17   13   20                                                  
CONECT   17   16   18   22                                                  
CONECT   18   19   25   17                                                  
CONECT   19   14   18   39                                                  
CONECT   20   16   21   38                                                  
CONECT   21    9   20                                                       
CONECT   22   17   23   26                                                  
CONECT   23   24   29   22                                                  
CONECT   24   23   25   40                                                  
CONECT   25   18   24                                                       
CONECT   26   22   27   44                                                  
CONECT   27   26   28   41                                                  
CONECT   28   27   29   42                                                  
CONECT   29   23   28                                                       
CONECT   30    1                                                            
CONECT   31    5                                                            
CONECT   32    4                                                            
CONECT   33    7   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36    2    3   34                                                  
CONECT   37    8                                                            
CONECT   38   20                                                            
CONECT   39   19                                                            
CONECT   40   24                                                            
CONECT   41   27                                                            
CONECT   42   28                                                            
CONECT   43   12                                                            
CONECT   44   26                                                            
MASTER        0    0    0    0    0    0    0    0   44    0  102    0
END

COMPND    HMDB0029275
HETATM    1  O1  UNL     1      -6.045  -2.125   2.153  1.00  0.00           O  
HETATM    2  C1  UNL     1      -4.997  -1.805   1.544  1.00  0.00           C  
HETATM    3  O2  UNL     1      -3.926  -1.134   2.217  1.00  0.00           O  
HETATM    4  C2  UNL     1      -3.098  -0.401   1.298  1.00  0.00           C  
HETATM    5  C3  UNL     1      -2.122   0.505   1.789  1.00  0.00           C  
HETATM    6  O3  UNL     1      -2.525   1.493   2.719  1.00  0.00           O  
HETATM    7  C4  UNL     1      -0.824   0.517   1.448  1.00  0.00           C  
HETATM    8  O4  UNL     1      -0.060   1.414   1.975  1.00  0.00           O  
HETATM    9  C5  UNL     1       1.248   1.491   1.734  1.00  0.00           C  
HETATM   10  O5  UNL     1       1.807   2.372   2.416  1.00  0.00           O  
HETATM   11  C6  UNL     1       1.803   0.597   0.870  1.00  0.00           C  
HETATM   12  C7  UNL     1       0.986  -0.397   0.321  1.00  0.00           C  
HETATM   13  C8  UNL     1       1.524  -1.442  -0.414  1.00  0.00           C  
HETATM   14  O6  UNL     1       0.758  -2.393  -0.861  1.00  0.00           O  
HETATM   15  C9  UNL     1      -0.560  -2.452  -0.649  1.00  0.00           C  
HETATM   16  O7  UNL     1      -1.173  -3.444  -1.153  1.00  0.00           O  
HETATM   17  C10 UNL     1      -1.179  -1.477   0.092  1.00  0.00           C  
HETATM   18  C11 UNL     1      -0.360  -0.464   0.584  1.00  0.00           C  
HETATM   19  C12 UNL     1      -2.563  -1.487   0.389  1.00  0.00           C  
HETATM   20  C13 UNL     1      -3.641  -1.762  -0.547  1.00  0.00           C  
HETATM   21  C14 UNL     1      -4.838  -2.114   0.112  1.00  0.00           C  
HETATM   22  C15 UNL     1      -5.934  -2.535  -0.629  1.00  0.00           C  
HETATM   23  C16 UNL     1      -5.855  -2.600  -2.010  1.00  0.00           C  
HETATM   24  O8  UNL     1      -6.985  -3.031  -2.704  1.00  0.00           O  
HETATM   25  C17 UNL     1      -4.685  -2.244  -2.642  1.00  0.00           C  
HETATM   26  O9  UNL     1      -4.578  -2.296  -4.022  1.00  0.00           O  
HETATM   27  C18 UNL     1      -3.565  -1.818  -1.900  1.00  0.00           C  
HETATM   28  O10 UNL     1      -2.405  -1.454  -2.599  1.00  0.00           O  
HETATM   29  C19 UNL     1       2.881  -1.465  -0.617  1.00  0.00           C  
HETATM   30  O11 UNL     1       3.429  -2.512  -1.348  1.00  0.00           O  
HETATM   31  C20 UNL     1       3.705  -0.503  -0.128  1.00  0.00           C  
HETATM   32  O12 UNL     1       4.999  -0.508  -0.291  1.00  0.00           O  
HETATM   33  C21 UNL     1       5.838   0.384   0.123  1.00  0.00           C  
HETATM   34  O13 UNL     1       7.072   0.329  -0.030  1.00  0.00           O  
HETATM   35  C22 UNL     1       5.316   1.543   0.820  1.00  0.00           C  
HETATM   36  C23 UNL     1       6.157   2.609   0.822  1.00  0.00           C  
HETATM   37  C24 UNL     1       5.629   3.868   0.982  1.00  0.00           C  
HETATM   38  O14 UNL     1       6.442   5.000   1.007  1.00  0.00           O  
HETATM   39  C25 UNL     1       4.275   3.971   1.117  1.00  0.00           C  
HETATM   40  O15 UNL     1       3.797   5.277   1.252  1.00  0.00           O  
HETATM   41  C26 UNL     1       3.403   2.883   1.126  1.00  0.00           C  
HETATM   42  O16 UNL     1       2.099   3.270   1.172  1.00  0.00           O  
HETATM   43  C27 UNL     1       3.958   1.571   1.012  1.00  0.00           C  
HETATM   44  C28 UNL     1       3.132   0.575   0.619  1.00  0.00           C  
HETATM   45  H1  UNL     1      -3.849   0.172   0.626  1.00  0.00           H  
HETATM   46  H2  UNL     1      -2.511   2.443   2.328  1.00  0.00           H  
HETATM   47  H3  UNL     1      -2.629  -2.435   1.123  1.00  0.00           H  
HETATM   48  H4  UNL     1      -6.855  -2.811  -0.100  1.00  0.00           H  
HETATM   49  H5  UNL     1      -6.998  -3.102  -3.702  1.00  0.00           H  
HETATM   50  H6  UNL     1      -5.327  -2.587  -4.616  1.00  0.00           H  
HETATM   51  H7  UNL     1      -2.342  -1.493  -3.582  1.00  0.00           H  
HETATM   52  H8  UNL     1       2.841  -3.236  -1.719  1.00  0.00           H  
HETATM   53  H9  UNL     1       7.231   2.489   0.700  1.00  0.00           H  
HETATM   54  H10 UNL     1       7.425   4.906   0.910  1.00  0.00           H  
HETATM   55  H11 UNL     1       2.919   5.641   1.364  1.00  0.00           H  
HETATM   56  H12 UNL     1       1.754   4.206   1.082  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   21
CONECT    3    4
CONECT    4    5   19   45
CONECT    5    6    7    7
CONECT    6   46
CONECT    7    8   18
CONECT    8    9
CONECT    9   10   10   11
CONECT   11   12   12   44
CONECT   12   13   18
CONECT   13   14   29   29
CONECT   14   15
CONECT   15   16   16   17
CONECT   17   18   18   19
CONECT   19   20   47
CONECT   20   21   21   27
CONECT   21   22
CONECT   22   23   23   48
CONECT   23   24   25
CONECT   24   49
CONECT   25   26   27   27
CONECT   26   50
CONECT   27   28
CONECT   28   51
CONECT   29   30   31
CONECT   30   52
CONECT   31   32   44   44
CONECT   32   33
CONECT   33   34   34   35
CONECT   35   36   36   43
CONECT   36   37   53
CONECT   37   38   39   39
CONECT   38   54
CONECT   39   40   41
CONECT   40   55
CONECT   41   42   43   43
CONECT   42   56
CONECT   43   44
END

HMDB0029275
     RDKit          3D
Gallagic acid
 56 63  0  0  0  0  0  0  0  0999 V2000
   -6.0453   -2.1253    2.1530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9974   -1.8052    1.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9265   -1.1337    2.2174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0978   -0.4015    1.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1222    0.5054    1.7885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5248    1.4931    2.7186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8243    0.5168    1.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0598    1.4140    1.9746 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2485    1.4910    1.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8070    2.3716    2.4156 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8033    0.5974    0.8703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9864   -0.3967    0.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5238   -1.4419   -0.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7575   -2.3929   -0.8612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5598   -2.4520   -0.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1732   -3.4438   -1.1534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1793   -1.4767    0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3605   -0.4636    0.5836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5630   -1.4873    0.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6407   -1.7616   -0.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8375   -2.1143    0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9341   -2.5352   -0.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8554   -2.6005   -2.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9846   -3.0313   -2.7036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6848   -2.2442   -2.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5779   -2.2955   -4.0219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5649   -1.8180   -1.9003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4050   -1.4537   -2.5988 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8811   -1.4653   -0.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4285   -2.5118   -1.3480 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054   -0.5029   -0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9995   -0.5083   -0.2910 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8380    0.3843    0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0720    0.3287   -0.0300 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3163    1.5432    0.8204 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1572    2.6090    0.8215 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6291    3.8679    0.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4424    5.0004    1.0074 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2745    3.9708    1.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7972    5.2771    1.2518 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4027    2.8829    1.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0992    3.2698    1.1719 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9578    1.5710    1.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1321    0.5751    0.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8493    0.1719    0.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5109    2.4427    2.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6289   -2.4354    1.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8554   -2.8110   -0.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9979   -3.1021   -3.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3268   -2.5869   -4.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3418   -1.4925   -3.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8410   -3.2364   -1.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2310    2.4894    0.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4249    4.9064    0.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9191    5.6413    1.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7545    4.2065    1.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 13 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  2  0
 43 44  1  0
 21  2  1  0
 44 31  2  0
 19  4  1  0
 27 20  1  0
 43 35  1  0
 18  7  1  0
 44 11  1  0
 18 12  1  0
  4 45  1  0
  6 46  1  0
 19 47  1  0
 22 48  1  0
 24 49  1  0
 26 50  1  0
 28 51  1  0
 30 52  1  0
 36 53  1  0
 38 54  1  0
 40 55  1  0
 42 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Gallagate	Generator

Chemical Formula

C₂₈H₁₂O₁₆

Average Molecular Weight

604.3853

Monoisotopic Molecular Weight

604.012534336

IUPAC Name

4,5,6,12,19,20,21,27-octahydroxy-10,14,25,29-tetraoxaoctacyclo[14.14.2.0²,¹¹.0³,⁸.0¹³,³¹.0¹⁷,²⁶.0¹⁸,²³.0²⁸,³²]dotriaconta-1(31),2(11),3(8),4,6,12,16(32),18(23),19,21,27-undecaene-9,15,24,30-tetrone

Traditional Name

CAS Registry Number

Not Available

SMILES

OC1=CC2=C(C3C(OC2=O)C(O)=C2OC(=O)C4=C5C(OC(=O)C3=C25)=C(O)C2=C4C3=C(C=C(O)C(O)=C3O)C(=O)O2)C(O)=C1O

InChI Identifier

InChI=1S/C28H12O16/c29-5-1-3-7(17(33)15(5)31)9-13-11-12-14(28(40)44-23(11)19(35)21(9)41-25(3)37)10-8-4(2-6(30)16(32)18(8)34)26(38)42-22(10)20(36)24(12)43-27(13)39/h1-2,9,21,29-36H

InChI Key

FMQVGTFRDKFGPD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Hydrolyzable tannins

Direct Parent

Hydrolyzable tannins

Alternative Parents

Substituents

Hydrolyzable tannin
Galloyl ester
Gallic acid or derivatives
Dihydroxybenzoic acid
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Diaryl ether
Benzoate ester
Benzenetriol
Benzoic acid or derivatives
Pyrogallol derivative
Phenoxy compound
Phenol ether
Benzoyl
Catechol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Oxane
Monosaccharide
Carboxylic acid ester
Lactone
Polyol
Ether
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Acetal
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0029275)

Cellular substructure

Membrane (HMDB: HMDB0029275)

Source

Exogenous

Food

Food (HMDB: HMDB0029275)

Endogenous

Plant

Plant (HMDB: HMDB0029275)

Not Available

Nutrient (HMDB: HMDB0029275)

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	0.64 g/L	ALOGPS
logP	2.77	ALOGPS
logP	1.33	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	4.25	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	267.04 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	140.85 m³·mol⁻¹	ChemAxon
Polarizability	54.04 Å³	ChemAxon
Number of Rings	8	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
DeepCCS	[M-2H]-	264.889	30932474
DeepCCS	[M+Na]+	239.225	30932474
AllCCS	[M+H]+	226.6	32859911
AllCCS	[M+H-H2O]+	225.0	32859911
AllCCS	[M+NH4]+	228.0	32859911
AllCCS	[M+Na]+	228.4	32859911
AllCCS	[M-H]-	227.8	32859911
AllCCS	[M+Na-2H]-	228.7	32859911
AllCCS	[M+HCOO]-	229.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Gallagic acid	OC1=CC2=C(C3C(OC2=O)C(O)=C2OC(=O)C4=C5C(OC(=O)C3=C25)=C(O)C2=C4C3=C(C=C(O)C(O)=C3O)C(=O)O2)C(O)=C1O	7410.3	Standard polar	33892256
Gallagic acid	OC1=CC2=C(C3C(OC2=O)C(O)=C2OC(=O)C4=C5C(OC(=O)C3=C25)=C(O)C2=C4C3=C(C=C(O)C(O)=C3O)C(=O)O2)C(O)=C1O	3531.8	Standard non polar	33892256
Gallagic acid	OC1=CC2=C(C3C(OC2=O)C(O)=C2OC(=O)C4=C5C(OC(=O)C3=C25)=C(O)C2=C4C3=C(C=C(O)C(O)=C3O)C(=O)O2)C(O)=C1O	6101.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Gallagic acid,1TMS,isomer #1	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1C3=C4C(=C(O)C1OC2=O)OC(=O)C1=C2C(=C(O)C(=C41)OC3=O)OC(=O)C1=CC(O)=C(O)C(O)=C12	5818.2	Semi standard non polar	33892256
Gallagic acid,1TMS,isomer #2	C[Si](C)(C)OC1=C2OC(=O)C3=C4C(=C(O)C5=C3C3=C(O)C(O)=C(O)C=C3C(=O)O5)OC(=O)C(=C24)C2C3=C(C=C(O)C(O)=C3O)C(=O)OC12	5829.3	Semi standard non polar	33892256
Gallagic acid,1TMS,isomer #3	C[Si](C)(C)OC1=C2OC(=O)C3=C4C(=C(O)C5OC(=O)C6=CC(O)=C(O)C(O)=C6C35)OC(=O)C(=C24)C2=C1OC(=O)C1=CC(O)=C(O)C(O)=C12	5783.3	Semi standard non polar	33892256
Gallagic acid,1TMS,isomer #4	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C3C(=O)OC4=C(O)C5OC(=O)C6=CC(O)=C(O)C(O)=C6C5C5=C4C3=C(OC5=O)C(O)=C1OC2=O	5836.0	Semi standard non polar	33892256
Gallagic acid,1TMS,isomer #5	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC3=C(O)C4=C5C6=C(C(=O)O4)C4C7=C(O)C(O)=C(O)C=C7C(=O)OC4C(O)=C6OC(=O)C5=C3C2=C1O	5736.1	Semi standard non polar	33892256
Gallagic acid,1TMS,isomer #6	C[Si](C)(C)OC1=C(O)C(O)=CC2=C1C1=C3C(=O)OC4=C(O)C5OC(=O)C6=CC(O)=C(O)C(O)=C6C5C5=C4C3=C(OC5=O)C(O)=C1OC2=O	5758.6	Semi standard non polar	33892256
Gallagic acid,1TMS,isomer #7	C[Si](C)(C)OC1=C(O)C(O)=CC2=C1C1C3=C4C(=C(O)C1OC2=O)OC(=O)C1=C2C(=C(O)C(=C41)OC3=O)OC(=O)C1=CC(O)=C(O)C(O)=C12	5749.4	Semi standard non polar	33892256
Gallagic acid,1TMS,isomer #8	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC3C(O)=C4OC(=O)C5=C6C(=C(O)C7=C5C4=C(C(=O)O7)C3C2=C1O)OC(=O)C1=CC(O)=C(O)C(O)=C16	5745.1	Semi standard non polar	33892256
Gallagic acid,2TMS,isomer #1	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1O)C1C3=C4C(=C(O)C1OC2=O)OC(=O)C1=C2C(=C(O)C(=C41)OC3=O)OC(=O)C1=CC(O)=C(O)C(O)=C12	5698.4	Semi standard non polar	33892256
Gallagic acid,2TMS,isomer #10	C[Si](C)(C)OC1=C2OC(=O)C3=C4C(=C(O[Si](C)(C)C)C5=C3C3=C(O)C(O)=C(O)C=C3C(=O)O5)OC(=O)C(=C24)C2C3=C(C=C(O)C(O)=C3O)C(=O)OC12	5761.9	Semi standard non polar	33892256
Gallagic acid,2TMS,isomer #11	C[Si](C)(C)OC1=C2OC(=O)C3=C4C(=C(O)C5=C3C3=C(O)C(O)=C(O[Si](C)(C)C)C=C3C(=O)O5)OC(=O)C(=C24)C2C3=C(C=C(O)C(O)=C3O)C(=O)OC12	5772.9	Semi standard non polar	33892256
Gallagic acid,2TMS,isomer #12	C[Si](C)(C)OC1=C2OC(=O)C3=C4C(=C(O)C5=C3C3=C(O)C(O[Si](C)(C)C)=C(O)C=C3C(=O)O5)OC(=O)C(=C24)C2C3=C(C=C(O)C(O)=C3O)C(=O)OC12	5714.1	Semi standard non polar	33892256
Gallagic acid,2TMS,isomer #13	C[Si](C)(C)OC1=C2OC(=O)C3=C4C(=C(O)C5=C3C3=C(O[Si](C)(C)C)C(O)=C(O)C=C3C(=O)O5)OC(=O)C(=C24)C2C3=C(C=C(O)C(O)=C3O)C(=O)OC12	5716.1	Semi standard non polar	33892256
Gallagic acid,2TMS,isomer #14	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C3C(=O)OC4=C(O)C5OC(=O)C6=CC(O)=C(O)C(O)=C6C5C5=C4C3=C(OC5=O)C(O[Si](C)(C)C)=C1OC2=O	5718.6	Semi standard non polar	33892256
Gallagic acid,2TMS,isomer #15	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC3=C(O[Si](C)(C)C)C4=C5C6=C(C(=O)O4)C4C7=C(O)C(O)=C(O)C=C7C(=O)OC4C(O)=C6OC(=O)C5=C3C2=C1O	5652.1	Semi standard non polar	33892256
Gallagic acid,2TMS,isomer #16	C[Si](C)(C)OC1=C2OC(=O)C3=C4C(=C(O)C5OC(=O)C6=CC(O)=C(O)C(O)=C6C35)OC(=O)C(=C24)C2=C1OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C)=C12	5669.1	Semi standard non polar	33892256
Gallagic acid,2TMS,isomer #17	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC3C(O)=C4OC(=O)C5=C6C(=C(O[Si](C)(C)C)C7=C5C4=C(C(=O)O7)C3C2=C1O)OC(=O)C1=CC(O)=C(O)C(O)=C16	5661.0	Semi standard non polar	33892256
Gallagic acid,2TMS,isomer #18	C[Si](C)(C)OC1=C(O)C(O)=CC2=C1C1C3=C4C(=C(O)C1OC2=O)OC(=O)C1=C2C(=C(O[Si](C)(C)C)C(=C41)OC3=O)OC(=O)C1=CC(O)=C(O)C(O)=C12	5674.7	Semi standard non polar	33892256
Gallagic acid,2TMS,isomer #19	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1O)C1=C3C(=O)OC4=C(O)C5OC(=O)C6=CC(O)=C(O)C(O)=C6C5C5=C4C3=C(OC5=O)C(O)=C1OC2=O	5709.8	Semi standard non polar	33892256
Gallagic acid,2TMS,isomer #2	C[Si](C)(C)OC1=CC2=C(C(O)=C1O[Si](C)(C)C)C1C3=C4C(=C(O)C1OC2=O)OC(=O)C1=C2C(=C(O)C(=C41)OC3=O)OC(=O)C1=CC(O)=C(O)C(O)=C12	5672.7	Semi standard non polar	33892256
Gallagic acid,2TMS,isomer #20	C[Si](C)(C)OC1=CC2=C(C(O)=C1O[Si](C)(C)C)C1=C3C(=O)OC4=C(O)C5OC(=O)C6=CC(O)=C(O)C(O)=C6C5C5=C4C3=C(OC5=O)C(O)=C1OC2=O	5696.8	Semi standard non polar	33892256
Gallagic acid,2TMS,isomer #21	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C3C(=O)OC4=C(O)C5OC(=O)C6=CC(O)=C(O[Si](C)(C)C)C(O)=C6C5C5=C4C3=C(OC5=O)C(O)=C1OC2=O	5712.8	Semi standard non polar	33892256
Gallagic acid,2TMS,isomer #22	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C3C(=O)OC4=C(O)C5OC(=O)C6=CC(O)=C(O)C(O[Si](C)(C)C)=C6C5C5=C4C3=C(OC5=O)C(O)=C1OC2=O	5671.6	Semi standard non polar	33892256
Gallagic acid,2TMS,isomer #23	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC3=C(O)C4=C5C6=C(C(=O)O4)C4C7=C(O)C(O)=C(O)C=C7C(=O)OC4C(O)=C6OC(=O)C5=C3C2=C1O[Si](C)(C)C	5642.5	Semi standard non polar	33892256
Gallagic acid,2TMS,isomer #24	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC3C(O)=C4OC(=O)C5=C6C(=C(O)C7=C5C4=C(C(=O)O7)C3C2=C1O)OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C16	5730.2	Semi standard non polar	33892256
Gallagic acid,2TMS,isomer #25	C[Si](C)(C)OC1=C(O)C(O)=CC2=C1C1C3=C4C(=C(O)C1OC2=O)OC(=O)C1=C2C(=C(O)C(=C41)OC3=O)OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C12	5640.8	Semi standard non polar	33892256
Gallagic acid,2TMS,isomer #26	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC3C(O)=C4OC(=O)C5=C6C(=C(O)C7=C5C4=C(C(=O)O7)C3C2=C1O)OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C)=C16	5661.5	Semi standard non polar	33892256
Gallagic acid,2TMS,isomer #27	C[Si](C)(C)OC1=C(O)C(O)=CC2=C1C1C3=C4C(=C(O)C1OC2=O)OC(=O)C1=C2C(=C(O)C(=C41)OC3=O)OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C)=C12	5626.3	Semi standard non polar	33892256
Gallagic acid,2TMS,isomer #28	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC3C(O)=C4OC(=O)C5=C6C(=C(O)C7=C5C4=C(C(=O)O7)C3C2=C1O[Si](C)(C)C)OC(=O)C1=CC(O)=C(O)C(O)=C16	5622.2	Semi standard non polar	33892256
Gallagic acid,2TMS,isomer #3	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1C3=C4C(=C(O)C1OC2=O)OC(=O)C1=C2C(=C(O[Si](C)(C)C)C(=C41)OC3=O)OC(=O)C1=CC(O)=C(O)C(O)=C12	5709.1	Semi standard non polar	33892256
Gallagic acid,2TMS,isomer #4	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1C3=C4C(=C(O)C1OC2=O)OC(=O)C1=C2C(=C(O)C(=C41)OC3=O)OC(=O)C1=CC(O[Si](C)(C)C)=C(O)C(O)=C12	5735.0	Semi standard non polar	33892256
Gallagic acid,2TMS,isomer #5	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1C3=C4C(=C(O)C1OC2=O)OC(=O)C1=C2C(=C(O)C(=C41)OC3=O)OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C12	5688.2	Semi standard non polar	33892256
Gallagic acid,2TMS,isomer #6	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1C3=C4C(=C(O)C1OC2=O)OC(=O)C1=C2C(=C(O)C(=C41)OC3=O)OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C)=C12	5666.3	Semi standard non polar	33892256
Gallagic acid,2TMS,isomer #7	C[Si](C)(C)OC1=C2OC(=O)C3=C4C(=C(O)C5=C3C3=C(O)C(O)=C(O)C=C3C(=O)O5)OC(=O)C(=C24)C2C3=C(C=C(O[Si](C)(C)C)C(O)=C3O)C(=O)OC12	5759.5	Semi standard non polar	33892256
Gallagic acid,2TMS,isomer #8	C[Si](C)(C)OC1=C2OC(=O)C3=C4C(=C(O)C5=C3C3=C(O)C(O)=C(O)C=C3C(=O)O5)OC(=O)C(=C24)C2C3=C(C=C(O)C(O[Si](C)(C)C)=C3O)C(=O)OC12	5718.7	Semi standard non polar	33892256
Gallagic acid,2TMS,isomer #9	C[Si](C)(C)OC1=C2OC(=O)C3=C4C(=C(O)C5=C3C3=C(O)C(O)=C(O)C=C3C(=O)O5)OC(=O)C(=C24)C2C3=C(C=C(O)C(O)=C3O[Si](C)(C)C)C(=O)OC12	5715.5	Semi standard non polar	33892256
Gallagic acid,3TMS,isomer #1	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1O[Si](C)(C)C)C1C3=C4C(=C(O)C1OC2=O)OC(=O)C1=C2C(=C(O)C(=C41)OC3=O)OC(=O)C1=CC(O)=C(O)C(O)=C12	5518.8	Semi standard non polar	33892256
Gallagic acid,3TMS,isomer #10	C[Si](C)(C)OC1=CC2=C(C(O)=C1O[Si](C)(C)C)C1C3=C4C(=C(O)C1OC2=O)OC(=O)C1=C2C(=C(O)C(=C41)OC3=O)OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C)=C12	5501.4	Semi standard non polar	33892256
Gallagic acid,3TMS,isomer #11	C[Si](C)(C)OC1=C2OC(=O)C3=C4C(=C(O)C5=C3C3=C(O)C(O)=C(O)C=C3C(=O)O5)OC(=O)C(=C24)C2C3=C(C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3O)C(=O)OC12	5564.5	Semi standard non polar	33892256
Gallagic acid,3TMS,isomer #12	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1C3=C4C(=C(O)C1OC2=O)OC(=O)C1=C2C(=C(O[Si](C)(C)C)C(=C41)OC3=O)OC(=O)C1=CC(O[Si](C)(C)C)=C(O)C(O)=C12	5523.5	Semi standard non polar	33892256
Gallagic acid,3TMS,isomer #13	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1C3=C4C(=C(O)C1OC2=O)OC(=O)C1=C2C(=C(O[Si](C)(C)C)C(=C41)OC3=O)OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C12	5518.4	Semi standard non polar	33892256
Gallagic acid,3TMS,isomer #14	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1C3=C4C(=C(O)C1OC2=O)OC(=O)C1=C2C(=C(O[Si](C)(C)C)C(=C41)OC3=O)OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C)=C12	5496.2	Semi standard non polar	33892256
Gallagic acid,3TMS,isomer #15	C[Si](C)(C)OC1=C2OC(=O)C3=C4C(=C(O[Si](C)(C)C)C5=C3C3=C(O)C(O)=C(O)C=C3C(=O)O5)OC(=O)C(=C24)C2C3=C(C=C(O[Si](C)(C)C)C(O)=C3O)C(=O)OC12	5581.3	Semi standard non polar	33892256
Gallagic acid,3TMS,isomer #16	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1C3=C4C(=C(O)C1OC2=O)OC(=O)C1=C2C(=C(O)C(=C41)OC3=O)OC(=O)C1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C12	5520.5	Semi standard non polar	33892256
Gallagic acid,3TMS,isomer #17	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1C3=C4C(=C(O)C1OC2=O)OC(=O)C1=C2C(=C(O)C(=C41)OC3=O)OC(=O)C1=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C12	5531.3	Semi standard non polar	33892256
Gallagic acid,3TMS,isomer #18	C[Si](C)(C)OC1=C2OC(=O)C3=C4C(=C(O)C5=C3C3=C(O)C(O)=C(O[Si](C)(C)C)C=C3C(=O)O5)OC(=O)C(=C24)C2C3=C(C=C(O[Si](C)(C)C)C(O)=C3O)C(=O)OC12	5569.1	Semi standard non polar	33892256
Gallagic acid,3TMS,isomer #19	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1C3=C4C(=C(O)C1OC2=O)OC(=O)C1=C2C(=C(O)C(=C41)OC3=O)OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C12	5502.9	Semi standard non polar	33892256
Gallagic acid,3TMS,isomer #2	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1O)C1C3=C4C(=C(O)C1OC2=O)OC(=O)C1=C2C(=C(O[Si](C)(C)C)C(=C41)OC3=O)OC(=O)C1=CC(O)=C(O)C(O)=C12	5512.2	Semi standard non polar	33892256
Gallagic acid,3TMS,isomer #20	C[Si](C)(C)OC1=C2OC(=O)C3=C4C(=C(O)C5=C3C3=C(O)C(O[Si](C)(C)C)=C(O)C=C3C(=O)O5)OC(=O)C(=C24)C2C3=C(C=C(O[Si](C)(C)C)C(O)=C3O)C(=O)OC12	5548.7	Semi standard non polar	33892256
Gallagic acid,3TMS,isomer #21	C[Si](C)(C)OC1=C2OC(=O)C3=C4C(=C(O)C5=C3C3=C(O[Si](C)(C)C)C(O)=C(O)C=C3C(=O)O5)OC(=O)C(=C24)C2C3=C(C=C(O[Si](C)(C)C)C(O)=C3O)C(=O)OC12	5542.0	Semi standard non polar	33892256
Gallagic acid,3TMS,isomer #22	C[Si](C)(C)OC1=C2OC(=O)C3=C4C(=C(O)C5=C3C3=C(O)C(O)=C(O)C=C3C(=O)O5)OC(=O)C(=C24)C2C3=C(C=C(O)C(O[Si](C)(C)C)=C3O[Si](C)(C)C)C(=O)OC12	5534.7	Semi standard non polar	33892256
Gallagic acid,3TMS,isomer #23	C[Si](C)(C)OC1=C2OC(=O)C3=C4C(=C(O[Si](C)(C)C)C5=C3C3=C(O)C(O)=C(O)C=C3C(=O)O5)OC(=O)C(=C24)C2C3=C(C=C(O)C(O[Si](C)(C)C)=C3O)C(=O)OC12	5555.4	Semi standard non polar	33892256
Gallagic acid,3TMS,isomer #24	C[Si](C)(C)OC1=C2OC(=O)C3=C4C(=C(O)C5=C3C3=C(O)C(O)=C(O[Si](C)(C)C)C=C3C(=O)O5)OC(=O)C(=C24)C2C3=C(C=C(O)C(O[Si](C)(C)C)=C3O)C(=O)OC12	5568.1	Semi standard non polar	33892256
Gallagic acid,3TMS,isomer #25	C[Si](C)(C)OC1=C2OC(=O)C3=C4C(=C(O)C5=C3C3=C(O)C(O[Si](C)(C)C)=C(O)C=C3C(=O)O5)OC(=O)C(=C24)C2C3=C(C=C(O)C(O[Si](C)(C)C)=C3O)C(=O)OC12	5622.3	Semi standard non polar	33892256
Gallagic acid,3TMS,isomer #26	C[Si](C)(C)OC1=C2OC(=O)C3=C4C(=C(O)C5=C3C3=C(O[Si](C)(C)C)C(O)=C(O)C=C3C(=O)O5)OC(=O)C(=C24)C2C3=C(C=C(O)C(O[Si](C)(C)C)=C3O)C(=O)OC12	5530.0	Semi standard non polar	33892256
Gallagic acid,3TMS,isomer #27	C[Si](C)(C)OC1=C2OC(=O)C3=C4C(=C(O[Si](C)(C)C)C5=C3C3=C(O)C(O)=C(O)C=C3C(=O)O5)OC(=O)C(=C24)C2C3=C(C=C(O)C(O)=C3O[Si](C)(C)C)C(=O)OC12	5538.8	Semi standard non polar	33892256
Gallagic acid,3TMS,isomer #28	C[Si](C)(C)OC1=C2OC(=O)C3=C4C(=C(O)C5=C3C3=C(O)C(O)=C(O[Si](C)(C)C)C=C3C(=O)O5)OC(=O)C(=C24)C2C3=C(C=C(O)C(O)=C3O[Si](C)(C)C)C(=O)OC12	5548.3	Semi standard non polar	33892256
Gallagic acid,3TMS,isomer #29	C[Si](C)(C)OC1=C2OC(=O)C3=C4C(=C(O)C5=C3C3=C(O)C(O[Si](C)(C)C)=C(O)C=C3C(=O)O5)OC(=O)C(=C24)C2C3=C(C=C(O)C(O)=C3O[Si](C)(C)C)C(=O)OC12	5527.4	Semi standard non polar	33892256
Gallagic acid,3TMS,isomer #3	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1O)C1C3=C4C(=C(O)C1OC2=O)OC(=O)C1=C2C(=C(O)C(=C41)OC3=O)OC(=O)C1=CC(O[Si](C)(C)C)=C(O)C(O)=C12	5523.5	Semi standard non polar	33892256
Gallagic acid,3TMS,isomer #30	C[Si](C)(C)OC1=C2OC(=O)C3=C4C(=C(O)C5=C3C3=C(O[Si](C)(C)C)C(O)=C(O)C=C3C(=O)O5)OC(=O)C(=C24)C2C3=C(C=C(O)C(O)=C3O[Si](C)(C)C)C(=O)OC12	5518.2	Semi standard non polar	33892256
Gallagic acid,3TMS,isomer #31	C[Si](C)(C)OC1=C2OC(=O)C3=C4C(=C(O[Si](C)(C)C)C5=C3C3=C(O)C(O)=C(O[Si](C)(C)C)C=C3C(=O)O5)OC(=O)C(=C24)C2C3=C(C=C(O)C(O)=C3O)C(=O)OC12	5587.7	Semi standard non polar	33892256
Gallagic acid,3TMS,isomer #32	C[Si](C)(C)OC1=C2OC(=O)C3=C4C(=C(O[Si](C)(C)C)C5=C3C3=C(O)C(O[Si](C)(C)C)=C(O)C=C3C(=O)O5)OC(=O)C(=C24)C2C3=C(C=C(O)C(O)=C3O)C(=O)OC12	5551.8	Semi standard non polar	33892256
Gallagic acid,3TMS,isomer #33	C[Si](C)(C)OC1=C2OC(=O)C3=C4C(=C(O[Si](C)(C)C)C5=C3C3=C(O[Si](C)(C)C)C(O)=C(O)C=C3C(=O)O5)OC(=O)C(=C24)C2C3=C(C=C(O)C(O)=C3O)C(=O)OC12	5542.8	Semi standard non polar	33892256
Gallagic acid,3TMS,isomer #34	C[Si](C)(C)OC1=C2OC(=O)C3=C4C(=C(O)C5=C3C3=C(O)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3C(=O)O5)OC(=O)C(=C24)C2C3=C(C=C(O)C(O)=C3O)C(=O)OC12	5572.4	Semi standard non polar	33892256
Gallagic acid,3TMS,isomer #35	C[Si](C)(C)OC1=C2OC(=O)C3=C4C(=C(O)C5=C3C3=C(O[Si](C)(C)C)C(O)=C(O[Si](C)(C)C)C=C3C(=O)O5)OC(=O)C(=C24)C2C3=C(C=C(O)C(O)=C3O)C(=O)OC12	5583.1	Semi standard non polar	33892256
Gallagic acid,3TMS,isomer #36	C[Si](C)(C)OC1=C2OC(=O)C3=C4C(=C(O)C5=C3C3=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(O)C=C3C(=O)O5)OC(=O)C(=C24)C2C3=C(C=C(O)C(O)=C3O)C(=O)OC12	5548.0	Semi standard non polar	33892256
Gallagic acid,3TMS,isomer #37	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1O)C1=C3C(=O)OC4=C(O)C5OC(=O)C6=CC(O)=C(O)C(O)=C6C5C5=C4C3=C(OC5=O)C(O[Si](C)(C)C)=C1OC2=O	5528.8	Semi standard non polar	33892256
Gallagic acid,3TMS,isomer #38	C[Si](C)(C)OC1=CC2=C(C(O)=C1O[Si](C)(C)C)C1=C3C(=O)OC4=C(O)C5OC(=O)C6=CC(O)=C(O)C(O)=C6C5C5=C4C3=C(OC5=O)C(O[Si](C)(C)C)=C1OC2=O	5524.0	Semi standard non polar	33892256
Gallagic acid,3TMS,isomer #39	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C3C(=O)OC4=C(O)C5OC(=O)C6=CC(O)=C(O[Si](C)(C)C)C(O)=C6C5C5=C4C3=C(OC5=O)C(O[Si](C)(C)C)=C1OC2=O	5536.7	Semi standard non polar	33892256
Gallagic acid,3TMS,isomer #4	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1O)C1C3=C4C(=C(O)C1OC2=O)OC(=O)C1=C2C(=C(O)C(=C41)OC3=O)OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C12	5523.8	Semi standard non polar	33892256
Gallagic acid,3TMS,isomer #40	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C3C(=O)OC4=C(O)C5OC(=O)C6=CC(O)=C(O)C(O[Si](C)(C)C)=C6C5C5=C4C3=C(OC5=O)C(O[Si](C)(C)C)=C1OC2=O	5495.8	Semi standard non polar	33892256
Gallagic acid,3TMS,isomer #41	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC3=C(O[Si](C)(C)C)C4=C5C6=C(C(=O)O4)C4C7=C(O)C(O)=C(O)C=C7C(=O)OC4C(O)=C6OC(=O)C5=C3C2=C1O[Si](C)(C)C	5483.0	Semi standard non polar	33892256
Gallagic acid,3TMS,isomer #42	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC3C(O)=C4OC(=O)C5=C6C(=C(O[Si](C)(C)C)C7=C5C4=C(C(=O)O7)C3C2=C1O)OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C16	5585.8	Semi standard non polar	33892256
Gallagic acid,3TMS,isomer #43	C[Si](C)(C)OC1=C(O)C(O)=CC2=C1C1C3=C4C(=C(O)C1OC2=O)OC(=O)C1=C2C(=C(O[Si](C)(C)C)C(=C41)OC3=O)OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C12	5491.4	Semi standard non polar	33892256
Gallagic acid,3TMS,isomer #44	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC3C(O)=C4OC(=O)C5=C6C(=C(O[Si](C)(C)C)C7=C5C4=C(C(=O)O7)C3C2=C1O)OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C)=C16	5506.4	Semi standard non polar	33892256
Gallagic acid,3TMS,isomer #45	C[Si](C)(C)OC1=C(O)C(O)=CC2=C1C1C3=C4C(=C(O)C1OC2=O)OC(=O)C1=C2C(=C(O[Si](C)(C)C)C(=C41)OC3=O)OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C)=C12	5461.2	Semi standard non polar	33892256
Gallagic acid,3TMS,isomer #46	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC3C(O)=C4OC(=O)C5=C6C(=C(O[Si](C)(C)C)C7=C5C4=C(C(=O)O7)C3C2=C1O[Si](C)(C)C)OC(=O)C1=CC(O)=C(O)C(O)=C16	5477.8	Semi standard non polar	33892256
Gallagic acid,3TMS,isomer #47	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1O[Si](C)(C)C)C1=C3C(=O)OC4=C(O)C5OC(=O)C6=CC(O)=C(O)C(O)=C6C5C5=C4C3=C(OC5=O)C(O)=C1OC2=O	5517.6	Semi standard non polar	33892256
Gallagic acid,3TMS,isomer #48	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1O)C1=C3C(=O)OC4=C(O)C5OC(=O)C6=CC(O)=C(O[Si](C)(C)C)C(O)=C6C5C5=C4C3=C(OC5=O)C(O)=C1OC2=O	5555.5	Semi standard non polar	33892256
Gallagic acid,3TMS,isomer #49	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1O)C1=C3C(=O)OC4=C(O)C5OC(=O)C6=CC(O)=C(O)C(O[Si](C)(C)C)=C6C5C5=C4C3=C(OC5=O)C(O)=C1OC2=O	5505.3	Semi standard non polar	33892256
Gallagic acid,3TMS,isomer #5	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1O)C1C3=C4C(=C(O)C1OC2=O)OC(=O)C1=C2C(=C(O)C(=C41)OC3=O)OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C)=C12	5498.2	Semi standard non polar	33892256
Gallagic acid,3TMS,isomer #50	C[Si](C)(C)OC1=CC2=C(C(O)=C1O[Si](C)(C)C)C1=C3C(=O)OC4=C(O)C5OC(=O)C6=CC(O)=C(O[Si](C)(C)C)C(O)=C6C5C5=C4C3=C(OC5=O)C(O)=C1OC2=O	5564.2	Semi standard non polar	33892256
Gallagic acid,3TMS,isomer #51	C[Si](C)(C)OC1=CC2=C(C(O)=C1O[Si](C)(C)C)C1=C3C(=O)OC4=C(O)C5OC(=O)C6=CC(O)=C(O)C(O[Si](C)(C)C)=C6C5C5=C4C3=C(OC5=O)C(O)=C1OC2=O	5497.1	Semi standard non polar	33892256
Gallagic acid,3TMS,isomer #52	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C3C(=O)OC4=C(O)C5OC(=O)C6=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C6C5C5=C4C3=C(OC5=O)C(O)=C1OC2=O	5505.5	Semi standard non polar	33892256
Gallagic acid,3TMS,isomer #53	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC3C(O)=C4OC(=O)C5=C6C(=C(O)C7=C5C4=C(C(=O)O7)C3C2=C1O)OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C16	5531.9	Semi standard non polar	33892256
Gallagic acid,3TMS,isomer #54	C[Si](C)(C)OC1=C(O)C(O)=CC2=C1C1C3=C4C(=C(O)C1OC2=O)OC(=O)C1=C2C(=C(O)C(=C41)OC3=O)OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C12	5480.4	Semi standard non polar	33892256
Gallagic acid,3TMS,isomer #55	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC3C(O)=C4OC(=O)C5=C6C(=C(O)C7=C5C4=C(C(=O)O7)C3C2=C1O[Si](C)(C)C)OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C16	5514.3	Semi standard non polar	33892256
Gallagic acid,3TMS,isomer #56	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC3C(O)=C4OC(=O)C5=C6C(=C(O)C7=C5C4=C(C(=O)O7)C3C2=C1O[Si](C)(C)C)OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C)=C16	5482.8	Semi standard non polar	33892256
Gallagic acid,3TMS,isomer #6	C[Si](C)(C)OC1=C2OC(=O)C3=C4C(=C(O)C5=C3C3=C(O)C(O)=C(O)C=C3C(=O)O5)OC(=O)C(=C24)C2C3=C(C=C(O[Si](C)(C)C)C(O)=C3O[Si](C)(C)C)C(=O)OC12	5567.0	Semi standard non polar	33892256
Gallagic acid,3TMS,isomer #7	C[Si](C)(C)OC1=CC2=C(C(O)=C1O[Si](C)(C)C)C1C3=C4C(=C(O)C1OC2=O)OC(=O)C1=C2C(=C(O[Si](C)(C)C)C(=C41)OC3=O)OC(=O)C1=CC(O)=C(O)C(O)=C12	5513.9	Semi standard non polar	33892256
Gallagic acid,3TMS,isomer #8	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C3C(=O)OC4=C(O)C5OC(=O)C6=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C6C5C5=C4C3=C(OC5=O)C(O)=C1OC2=O	5532.6	Semi standard non polar	33892256
Gallagic acid,3TMS,isomer #9	C[Si](C)(C)OC1=CC2=C(C(O)=C1O[Si](C)(C)C)C1C3=C4C(=C(O)C1OC2=O)OC(=O)C1=C2C(=C(O)C(=C41)OC3=O)OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C12	5552.5	Semi standard non polar	33892256
Gallagic acid,4TMS,isomer #1	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1O[Si](C)(C)C)C1C3=C4C(=C(O)C1OC2=O)OC(=O)C1=C2C(=C(O[Si](C)(C)C)C(=C41)OC3=O)OC(=O)C1=CC(O)=C(O)C(O)=C12	5393.2	Semi standard non polar	33892256
Gallagic acid,4TMS,isomer #10	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1O)C1C3=C4C(=C(O)C1OC2=O)OC(=O)C1=C2C(=C(O)C(=C41)OC3=O)OC(=O)C1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C12	5386.8	Semi standard non polar	33892256
Gallagic acid,4TMS,isomer #11	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1O)C1C3=C4C(=C(O)C1OC2=O)OC(=O)C1=C2C(=C(O)C(=C41)OC3=O)OC(=O)C1=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C12	5392.3	Semi standard non polar	33892256
Gallagic acid,4TMS,isomer #12	C[Si](C)(C)OC1=C2OC(=O)C3=C4C(=C(O)C5=C3C3=C(O)C(O)=C(O[Si](C)(C)C)C=C3C(=O)O5)OC(=O)C(=C24)C2C3=C(C=C(O[Si](C)(C)C)C(O)=C3O[Si](C)(C)C)C(=O)OC12	5411.0	Semi standard non polar	33892256
Gallagic acid,4TMS,isomer #13	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1O)C1C3=C4C(=C(O)C1OC2=O)OC(=O)C1=C2C(=C(O)C(=C41)OC3=O)OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C12	5372.4	Semi standard non polar	33892256
Gallagic acid,4TMS,isomer #14	C[Si](C)(C)OC1=C2OC(=O)C3=C4C(=C(O)C5=C3C3=C(O)C(O[Si](C)(C)C)=C(O)C=C3C(=O)O5)OC(=O)C(=C24)C2C3=C(C=C(O[Si](C)(C)C)C(O)=C3O[Si](C)(C)C)C(=O)OC12	5441.6	Semi standard non polar	33892256
Gallagic acid,4TMS,isomer #15	C[Si](C)(C)OC1=C2OC(=O)C3=C4C(=C(O)C5=C3C3=C(O[Si](C)(C)C)C(O)=C(O)C=C3C(=O)O5)OC(=O)C(=C24)C2C3=C(C=C(O[Si](C)(C)C)C(O)=C3O[Si](C)(C)C)C(=O)OC12	5384.2	Semi standard non polar	33892256
Gallagic acid,4TMS,isomer #16	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C3C(=O)OC4=C(O)C5OC(=O)C6=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C6C5C5=C4C3=C(OC5=O)C(O[Si](C)(C)C)=C1OC2=O	5396.7	Semi standard non polar	33892256
Gallagic acid,4TMS,isomer #17	C[Si](C)(C)OC1=CC2=C(C(O)=C1O[Si](C)(C)C)C1C3=C4C(=C(O)C1OC2=O)OC(=O)C1=C2C(=C(O[Si](C)(C)C)C(=C41)OC3=O)OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C12	5443.3	Semi standard non polar	33892256
Gallagic acid,4TMS,isomer #18	C[Si](C)(C)OC1=CC2=C(C(O)=C1O[Si](C)(C)C)C1C3=C4C(=C(O)C1OC2=O)OC(=O)C1=C2C(=C(O[Si](C)(C)C)C(=C41)OC3=O)OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C)=C12	5364.8	Semi standard non polar	33892256
Gallagic acid,4TMS,isomer #19	C[Si](C)(C)OC1=C2OC(=O)C3=C4C(=C(O[Si](C)(C)C)C5=C3C3=C(O)C(O)=C(O)C=C3C(=O)O5)OC(=O)C(=C24)C2C3=C(C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3O)C(=O)OC12	5423.6	Semi standard non polar	33892256
Gallagic acid,4TMS,isomer #2	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C3C(=O)OC4=C(O)C5OC(=O)C6=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C6C5C5=C4C3=C(OC5=O)C(O)=C1OC2=O	5405.6	Semi standard non polar	33892256
Gallagic acid,4TMS,isomer #20	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1O)C1=C3C(=O)OC4=C(O)C5OC(=O)C6=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C6C5C5=C4C3=C(OC5=O)C(O)=C1OC2=O	5414.0	Semi standard non polar	33892256
Gallagic acid,4TMS,isomer #21	C[Si](C)(C)OC1=CC2=C(C(O)=C1O[Si](C)(C)C)C1C3=C4C(=C(O)C1OC2=O)OC(=O)C1=C2C(=C(O)C(=C41)OC3=O)OC(=O)C1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C12	5413.1	Semi standard non polar	33892256
Gallagic acid,4TMS,isomer #22	C[Si](C)(C)OC1=C2OC(=O)C3=C4C(=C(O)C5=C3C3=C(O)C(O)=C(O[Si](C)(C)C)C=C3C(=O)O5)OC(=O)C(=C24)C2C3=C(C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3O)C(=O)OC12	5427.9	Semi standard non polar	33892256
Gallagic acid,4TMS,isomer #23	C[Si](C)(C)OC1=CC2=C(C(O)=C1O[Si](C)(C)C)C1C3=C4C(=C(O)C1OC2=O)OC(=O)C1=C2C(=C(O)C(=C41)OC3=O)OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C12	5390.5	Semi standard non polar	33892256
Gallagic acid,4TMS,isomer #24	C[Si](C)(C)OC1=C2OC(=O)C3=C4C(=C(O)C5=C3C3=C(O)C(O[Si](C)(C)C)=C(O)C=C3C(=O)O5)OC(=O)C(=C24)C2C3=C(C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3O)C(=O)OC12	5458.8	Semi standard non polar	33892256
Gallagic acid,4TMS,isomer #25	C[Si](C)(C)OC1=C2OC(=O)C3=C4C(=C(O)C5=C3C3=C(O[Si](C)(C)C)C(O)=C(O)C=C3C(=O)O5)OC(=O)C(=C24)C2C3=C(C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3O)C(=O)OC12	5399.1	Semi standard non polar	33892256
Gallagic acid,4TMS,isomer #26	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1C3=C4C(=C(O)C1OC2=O)OC(=O)C1=C2C(=C(O[Si](C)(C)C)C(=C41)OC3=O)OC(=O)C1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O)=C12	5381.8	Semi standard non polar	33892256
Gallagic acid,4TMS,isomer #27	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1C3=C4C(=C(O)C1OC2=O)OC(=O)C1=C2C(=C(O[Si](C)(C)C)C(=C41)OC3=O)OC(=O)C1=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C12	5382.3	Semi standard non polar	33892256
Gallagic acid,4TMS,isomer #28	C[Si](C)(C)OC1=C2OC(=O)C3=C4C(=C(O[Si](C)(C)C)C5=C3C3=C(O)C(O)=C(O[Si](C)(C)C)C=C3C(=O)O5)OC(=O)C(=C24)C2C3=C(C=C(O[Si](C)(C)C)C(O)=C3O)C(=O)OC12	5407.8	Semi standard non polar	33892256
Gallagic acid,4TMS,isomer #29	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1C3=C4C(=C(O)C1OC2=O)OC(=O)C1=C2C(=C(O[Si](C)(C)C)C(=C41)OC3=O)OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C12	5357.6	Semi standard non polar	33892256
Gallagic acid,4TMS,isomer #3	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1O[Si](C)(C)C)C1C3=C4C(=C(O)C1OC2=O)OC(=O)C1=C2C(=C(O)C(=C41)OC3=O)OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C12	5392.0	Semi standard non polar	33892256
Gallagic acid,4TMS,isomer #30	C[Si](C)(C)OC1=C2OC(=O)C3=C4C(=C(O[Si](C)(C)C)C5=C3C3=C(O)C(O[Si](C)(C)C)=C(O)C=C3C(=O)O5)OC(=O)C(=C24)C2C3=C(C=C(O[Si](C)(C)C)C(O)=C3O)C(=O)OC12	5404.4	Semi standard non polar	33892256
Gallagic acid,4TMS,isomer #31	C[Si](C)(C)OC1=C2OC(=O)C3=C4C(=C(O[Si](C)(C)C)C5=C3C3=C(O[Si](C)(C)C)C(O)=C(O)C=C3C(=O)O5)OC(=O)C(=C24)C2C3=C(C=C(O[Si](C)(C)C)C(O)=C3O)C(=O)OC12	5370.0	Semi standard non polar	33892256
Gallagic acid,4TMS,isomer #32	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1C3=C4C(=C(O)C1OC2=O)OC(=O)C1=C2C(=C(O)C(=C41)OC3=O)OC(=O)C1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C12	5394.8	Semi standard non polar	33892256
Gallagic acid,4TMS,isomer #33	C[Si](C)(C)OC1=C2OC(=O)C3=C4C(=C(O)C5=C3C3=C(O)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3C(=O)O5)OC(=O)C(=C24)C2C3=C(C=C(O[Si](C)(C)C)C(O)=C3O)C(=O)OC12	5413.0	Semi standard non polar	33892256
Gallagic acid,4TMS,isomer #34	C[Si](C)(C)OC1=C2OC(=O)C3=C4C(=C(O)C5=C3C3=C(O[Si](C)(C)C)C(O)=C(O[Si](C)(C)C)C=C3C(=O)O5)OC(=O)C(=C24)C2C3=C(C=C(O[Si](C)(C)C)C(O)=C3O)C(=O)OC12	5410.0	Semi standard non polar	33892256
Gallagic acid,4TMS,isomer #35	C[Si](C)(C)OC1=C2OC(=O)C3=C4C(=C(O)C5=C3C3=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(O)C=C3C(=O)O5)OC(=O)C(=C24)C2C3=C(C=C(O[Si](C)(C)C)C(O)=C3O)C(=O)OC12	5389.6	Semi standard non polar	33892256
Gallagic acid,4TMS,isomer #36	C[Si](C)(C)OC1=C2OC(=O)C3=C4C(=C(O[Si](C)(C)C)C5=C3C3=C(O)C(O)=C(O)C=C3C(=O)O5)OC(=O)C(=C24)C2C3=C(C=C(O)C(O[Si](C)(C)C)=C3O[Si](C)(C)C)C(=O)OC12	5394.0	Semi standard non polar	33892256
Gallagic acid,4TMS,isomer #37	C[Si](C)(C)OC1=C2OC(=O)C3=C4C(=C(O)C5=C3C3=C(O)C(O)=C(O[Si](C)(C)C)C=C3C(=O)O5)OC(=O)C(=C24)C2C3=C(C=C(O)C(O[Si](C)(C)C)=C3O[Si](C)(C)C)C(=O)OC12	5398.0	Semi standard non polar	33892256
Gallagic acid,4TMS,isomer #38	C[Si](C)(C)OC1=C2OC(=O)C3=C4C(=C(O)C5=C3C3=C(O)C(O[Si](C)(C)C)=C(O)C=C3C(=O)O5)OC(=O)C(=C24)C2C3=C(C=C(O)C(O[Si](C)(C)C)=C3O[Si](C)(C)C)C(=O)OC12	5432.7	Semi standard non polar	33892256
Gallagic acid,4TMS,isomer #39	C[Si](C)(C)OC1=C2OC(=O)C3=C4C(=C(O)C5=C3C3=C(O[Si](C)(C)C)C(O)=C(O)C=C3C(=O)O5)OC(=O)C(=C24)C2C3=C(C=C(O)C(O[Si](C)(C)C)=C3O[Si](C)(C)C)C(=O)OC12	5367.2	Semi standard non polar	33892256
Gallagic acid,4TMS,isomer #4	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1O[Si](C)(C)C)C1C3=C4C(=C(O)C1OC2=O)OC(=O)C1=C2C(=C(O)C(=C41)OC3=O)OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C)=C12	5383.3	Semi standard non polar	33892256
Gallagic acid,4TMS,isomer #40	C[Si](C)(C)OC1=C2OC(=O)C3=C4C(=C(O[Si](C)(C)C)C5=C3C3=C(O)C(O)=C(O[Si](C)(C)C)C=C3C(=O)O5)OC(=O)C(=C24)C2C3=C(C=C(O)C(O[Si](C)(C)C)=C3O)C(=O)OC12	5428.7	Semi standard non polar	33892256
Gallagic acid,4TMS,isomer #41	C[Si](C)(C)OC1=C2OC(=O)C3=C4C(=C(O[Si](C)(C)C)C5=C3C3=C(O)C(O[Si](C)(C)C)=C(O)C=C3C(=O)O5)OC(=O)C(=C24)C2C3=C(C=C(O)C(O[Si](C)(C)C)=C3O)C(=O)OC12	5503.4	Semi standard non polar	33892256
Gallagic acid,4TMS,isomer #42	C[Si](C)(C)OC1=C2OC(=O)C3=C4C(=C(O[Si](C)(C)C)C5=C3C3=C(O[Si](C)(C)C)C(O)=C(O)C=C3C(=O)O5)OC(=O)C(=C24)C2C3=C(C=C(O)C(O[Si](C)(C)C)=C3O)C(=O)OC12	5391.9	Semi standard non polar	33892256
Gallagic acid,4TMS,isomer #43	C[Si](C)(C)OC1=C2OC(=O)C3=C4C(=C(O)C5=C3C3=C(O)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3C(=O)O5)OC(=O)C(=C24)C2C3=C(C=C(O)C(O[Si](C)(C)C)=C3O)C(=O)OC12	5465.2	Semi standard non polar	33892256
Gallagic acid,4TMS,isomer #44	C[Si](C)(C)OC1=C2OC(=O)C3=C4C(=C(O)C5=C3C3=C(O[Si](C)(C)C)C(O)=C(O[Si](C)(C)C)C=C3C(=O)O5)OC(=O)C(=C24)C2C3=C(C=C(O)C(O[Si](C)(C)C)=C3O)C(=O)OC12	5467.4	Semi standard non polar	33892256
Gallagic acid,4TMS,isomer #45	C[Si](C)(C)OC1=C2OC(=O)C3=C4C(=C(O)C5=C3C3=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(O)C=C3C(=O)O5)OC(=O)C(=C24)C2C3=C(C=C(O)C(O[Si](C)(C)C)=C3O)C(=O)OC12	5451.5	Semi standard non polar	33892256
Gallagic acid,4TMS,isomer #46	C[Si](C)(C)OC1=C2OC(=O)C3=C4C(=C(O[Si](C)(C)C)C5=C3C3=C(O)C(O)=C(O[Si](C)(C)C)C=C3C(=O)O5)OC(=O)C(=C24)C2C3=C(C=C(O)C(O)=C3O[Si](C)(C)C)C(=O)OC12	5381.4	Semi standard non polar	33892256
Gallagic acid,4TMS,isomer #47	C[Si](C)(C)OC1=C2OC(=O)C3=C4C(=C(O[Si](C)(C)C)C5=C3C3=C(O)C(O[Si](C)(C)C)=C(O)C=C3C(=O)O5)OC(=O)C(=C24)C2C3=C(C=C(O)C(O)=C3O[Si](C)(C)C)C(=O)OC12	5379.1	Semi standard non polar	33892256
Gallagic acid,4TMS,isomer #48	C[Si](C)(C)OC1=C2OC(=O)C3=C4C(=C(O[Si](C)(C)C)C5=C3C3=C(O[Si](C)(C)C)C(O)=C(O)C=C3C(=O)O5)OC(=O)C(=C24)C2C3=C(C=C(O)C(O)=C3O[Si](C)(C)C)C(=O)OC12	5351.1	Semi standard non polar	33892256
Gallagic acid,4TMS,isomer #49	C[Si](C)(C)OC1=C2OC(=O)C3=C4C(=C(O)C5=C3C3=C(O)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3C(=O)O5)OC(=O)C(=C24)C2C3=C(C=C(O)C(O)=C3O[Si](C)(C)C)C(=O)OC12	5394.7	Semi standard non polar	33892256
Gallagic acid,4TMS,isomer #5	C[Si](C)(C)OC1=C2OC(=O)C3=C4C(=C(O)C5=C3C3=C(O)C(O)=C(O)C=C3C(=O)O5)OC(=O)C(=C24)C2C3=C(C=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C3O[Si](C)(C)C)C(=O)OC12	5454.2	Semi standard non polar	33892256
Gallagic acid,4TMS,isomer #50	C[Si](C)(C)OC1=C2OC(=O)C3=C4C(=C(O)C5=C3C3=C(O[Si](C)(C)C)C(O)=C(O[Si](C)(C)C)C=C3C(=O)O5)OC(=O)C(=C24)C2C3=C(C=C(O)C(O)=C3O[Si](C)(C)C)C(=O)OC12	5392.1	Semi standard non polar	33892256
Gallagic acid,4TMS,isomer #51	C[Si](C)(C)OC1=C2OC(=O)C3=C4C(=C(O)C5=C3C3=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(O)C=C3C(=O)O5)OC(=O)C(=C24)C2C3=C(C=C(O)C(O)=C3O[Si](C)(C)C)C(=O)OC12	5374.7	Semi standard non polar	33892256
Gallagic acid,4TMS,isomer #52	C[Si](C)(C)OC1=C2OC(=O)C3=C4C(=C(O[Si](C)(C)C)C5=C3C3=C(O)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3C(=O)O5)OC(=O)C(=C24)C2C3=C(C=C(O)C(O)=C3O)C(=O)OC12	5435.3	Semi standard non polar	33892256
Gallagic acid,4TMS,isomer #53	C[Si](C)(C)OC1=C2OC(=O)C3=C4C(=C(O[Si](C)(C)C)C5=C3C3=C(O[Si](C)(C)C)C(O)=C(O[Si](C)(C)C)C=C3C(=O)O5)OC(=O)C(=C24)C2C3=C(C=C(O)C(O)=C3O)C(=O)OC12	5436.1	Semi standard non polar	33892256
Gallagic acid,4TMS,isomer #54	C[Si](C)(C)OC1=C2OC(=O)C3=C4C(=C(O[Si](C)(C)C)C5=C3C3=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(O)C=C3C(=O)O5)OC(=O)C(=C24)C2C3=C(C=C(O)C(O)=C3O)C(=O)OC12	5412.1	Semi standard non polar	33892256
Gallagic acid,4TMS,isomer #55	C[Si](C)(C)OC1=C2OC(=O)C3=C4C(=C(O)C5=C3C3=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C3C(=O)O5)OC(=O)C(=C24)C2C3=C(C=C(O)C(O)=C3O)C(=O)OC12	5459.0	Semi standard non polar	33892256
Gallagic acid,4TMS,isomer #56	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1O[Si](C)(C)C)C1=C3C(=O)OC4=C(O)C5OC(=O)C6=CC(O)=C(O)C(O)=C6C5C5=C4C3=C(OC5=O)C(O[Si](C)(C)C)=C1OC2=O	5408.1	Semi standard non polar	33892256
Gallagic acid,4TMS,isomer #57	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1O)C1=C3C(=O)OC4=C(O)C5OC(=O)C6=CC(O)=C(O[Si](C)(C)C)C(O)=C6C5C5=C4C3=C(OC5=O)C(O[Si](C)(C)C)=C1OC2=O	5448.7	Semi standard non polar	33892256
Gallagic acid,4TMS,isomer #58	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1O)C1=C3C(=O)OC4=C(O)C5OC(=O)C6=CC(O)=C(O)C(O[Si](C)(C)C)=C6C5C5=C4C3=C(OC5=O)C(O[Si](C)(C)C)=C1OC2=O	5360.1	Semi standard non polar	33892256
Gallagic acid,4TMS,isomer #59	C[Si](C)(C)OC1=CC2=C(C(O)=C1O[Si](C)(C)C)C1=C3C(=O)OC4=C(O)C5OC(=O)C6=CC(O)=C(O[Si](C)(C)C)C(O)=C6C5C5=C4C3=C(OC5=O)C(O[Si](C)(C)C)=C1OC2=O	5449.4	Semi standard non polar	33892256
Gallagic acid,4TMS,isomer #6	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1O)C1C3=C4C(=C(O)C1OC2=O)OC(=O)C1=C2C(=C(O[Si](C)(C)C)C(=C41)OC3=O)OC(=O)C1=CC(O[Si](C)(C)C)=C(O)C(O)=C12	5374.3	Semi standard non polar	33892256
Gallagic acid,4TMS,isomer #60	C[Si](C)(C)OC1=CC2=C(C(O)=C1O[Si](C)(C)C)C1=C3C(=O)OC4=C(O)C5OC(=O)C6=CC(O)=C(O)C(O[Si](C)(C)C)=C6C5C5=C4C3=C(OC5=O)C(O[Si](C)(C)C)=C1OC2=O	5356.2	Semi standard non polar	33892256
Gallagic acid,4TMS,isomer #61	C[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C3C(=O)OC4=C(O)C5OC(=O)C6=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C6C5C5=C4C3=C(OC5=O)C(O[Si](C)(C)C)=C1OC2=O	5358.9	Semi standard non polar	33892256
Gallagic acid,4TMS,isomer #62	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC3C(O)=C4OC(=O)C5=C6C(=C(O[Si](C)(C)C)C7=C5C4=C(C(=O)O7)C3C2=C1O)OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C16	5428.9	Semi standard non polar	33892256
Gallagic acid,4TMS,isomer #63	C[Si](C)(C)OC1=C(O)C(O)=CC2=C1C1C3=C4C(=C(O)C1OC2=O)OC(=O)C1=C2C(=C(O[Si](C)(C)C)C(=C41)OC3=O)OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C12	5333.3	Semi standard non polar	33892256
Gallagic acid,4TMS,isomer #64	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC3C(O)=C4OC(=O)C5=C6C(=C(O[Si](C)(C)C)C7=C5C4=C(C(=O)O7)C3C2=C1O[Si](C)(C)C)OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C16	5411.2	Semi standard non polar	33892256
Gallagic acid,4TMS,isomer #65	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC3C(O)=C4OC(=O)C5=C6C(=C(O[Si](C)(C)C)C7=C5C4=C(C(=O)O7)C3C2=C1O[Si](C)(C)C)OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C)=C16	5332.3	Semi standard non polar	33892256
Gallagic acid,4TMS,isomer #66	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1O[Si](C)(C)C)C1=C3C(=O)OC4=C(O)C5OC(=O)C6=CC(O)=C(O[Si](C)(C)C)C(O)=C6C5C5=C4C3=C(OC5=O)C(O)=C1OC2=O	5406.5	Semi standard non polar	33892256
Gallagic acid,4TMS,isomer #67	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1O[Si](C)(C)C)C1=C3C(=O)OC4=C(O)C5OC(=O)C6=CC(O)=C(O)C(O[Si](C)(C)C)=C6C5C5=C4C3=C(OC5=O)C(O)=C1OC2=O	5370.3	Semi standard non polar	33892256
Gallagic acid,4TMS,isomer #68	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1O)C1=C3C(=O)OC4=C(O)C5OC(=O)C6=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C6C5C5=C4C3=C(OC5=O)C(O)=C1OC2=O	5382.8	Semi standard non polar	33892256
Gallagic acid,4TMS,isomer #69	C[Si](C)(C)OC1=CC2=C(C(O)=C1O[Si](C)(C)C)C1=C3C(=O)OC4=C(O)C5OC(=O)C6=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C6C5C5=C4C3=C(OC5=O)C(O)=C1OC2=O	5379.9	Semi standard non polar	33892256
Gallagic acid,4TMS,isomer #7	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1O)C1C3=C4C(=C(O)C1OC2=O)OC(=O)C1=C2C(=C(O[Si](C)(C)C)C(=C41)OC3=O)OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O)=C12	5408.3	Semi standard non polar	33892256
Gallagic acid,4TMS,isomer #70	C[Si](C)(C)OC1=C(O)C=C2C(=O)OC3C(O)=C4OC(=O)C5=C6C(=C(O)C7=C5C4=C(C(=O)O7)C3C2=C1O[Si](C)(C)C)OC(=O)C1=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C16	5364.0	Semi standard non polar	33892256
Gallagic acid,4TMS,isomer #8	C[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C)=C1O)C1C3=C4C(=C(O)C1OC2=O)OC(=O)C1=C2C(=C(O[Si](C)(C)C)C(=C41)OC3=O)OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C)=C12	5348.6	Semi standard non polar	33892256
Gallagic acid,4TMS,isomer #9	C[Si](C)(C)OC1=C2OC(=O)C3=C4C(=C(O[Si](C)(C)C)C5=C3C3=C(O)C(O)=C(O)C=C3C(=O)O5)OC(=O)C(=C24)C2C3=C(C=C(O[Si](C)(C)C)C(O)=C3O[Si](C)(C)C)C(=O)OC12	5407.7	Semi standard non polar	33892256
Gallagic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1C3=C4C(=C(O)C1OC2=O)OC(=O)C1=C2C(=C(O)C(=C41)OC3=O)OC(=O)C1=CC(O)=C(O)C(O)=C12	5999.6	Semi standard non polar	33892256
Gallagic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=C2OC(=O)C3=C4C(=C(O)C5=C3C3=C(O)C(O)=C(O)C=C3C(=O)O5)OC(=O)C(=C24)C2C3=C(C=C(O)C(O)=C3O)C(=O)OC12	6053.7	Semi standard non polar	33892256
Gallagic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=C2OC(=O)C3=C4C(=C(O)C5OC(=O)C6=CC(O)=C(O)C(O)=C6C35)OC(=O)C(=C24)C2=C1OC(=O)C1=CC(O)=C(O)C(O)=C12	6014.1	Semi standard non polar	33892256
Gallagic acid,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C3C(=O)OC4=C(O)C5OC(=O)C6=CC(O)=C(O)C(O)=C6C5C5=C4C3=C(OC5=O)C(O)=C1OC2=O	6015.3	Semi standard non polar	33892256
Gallagic acid,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=C(O)C=C2C(=O)OC3=C(O)C4=C5C6=C(C(=O)O4)C4C7=C(O)C(O)=C(O)C=C7C(=O)OC4C(O)=C6OC(=O)C5=C3C2=C1O	5955.1	Semi standard non polar	33892256
Gallagic acid,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=CC2=C1C1=C3C(=O)OC4=C(O)C5OC(=O)C6=CC(O)=C(O)C(O)=C6C5C5=C4C3=C(OC5=O)C(O)=C1OC2=O	5969.8	Semi standard non polar	33892256
Gallagic acid,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=CC2=C1C1C3=C4C(=C(O)C1OC2=O)OC(=O)C1=C2C(=C(O)C(=C41)OC3=O)OC(=O)C1=CC(O)=C(O)C(O)=C12	5955.8	Semi standard non polar	33892256
Gallagic acid,1TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=C(O)C=C2C(=O)OC3C(O)=C4OC(=O)C5=C6C(=C(O)C7=C5C4=C(C(=O)O7)C3C2=C1O)OC(=O)C1=CC(O)=C(O)C(O)=C16	5966.6	Semi standard non polar	33892256
Gallagic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1O)C1C3=C4C(=C(O)C1OC2=O)OC(=O)C1=C2C(=C(O)C(=C41)OC3=O)OC(=O)C1=CC(O)=C(O)C(O)=C12	6055.0	Semi standard non polar	33892256
Gallagic acid,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=C2OC(=O)C3=C4C(=C(O[Si](C)(C)C(C)(C)C)C5=C3C3=C(O)C(O)=C(O)C=C3C(=O)O5)OC(=O)C(=C24)C2C3=C(C=C(O)C(O)=C3O)C(=O)OC12	6192.9	Semi standard non polar	33892256
Gallagic acid,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=C2OC(=O)C3=C4C(=C(O)C5=C3C3=C(O)C(O)=C(O[Si](C)(C)C(C)(C)C)C=C3C(=O)O5)OC(=O)C(=C24)C2C3=C(C=C(O)C(O)=C3O)C(=O)OC12	6129.8	Semi standard non polar	33892256
Gallagic acid,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=C2OC(=O)C3=C4C(=C(O)C5=C3C3=C(O)C(O[Si](C)(C)C(C)(C)C)=C(O)C=C3C(=O)O5)OC(=O)C(=C24)C2C3=C(C=C(O)C(O)=C3O)C(=O)OC12	6098.1	Semi standard non polar	33892256
Gallagic acid,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=C2OC(=O)C3=C4C(=C(O)C5=C3C3=C(O[Si](C)(C)C(C)(C)C)C(O)=C(O)C=C3C(=O)O5)OC(=O)C(=C24)C2C3=C(C=C(O)C(O)=C3O)C(=O)OC12	6106.6	Semi standard non polar	33892256
Gallagic acid,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C3C(=O)OC4=C(O)C5OC(=O)C6=CC(O)=C(O)C(O)=C6C5C5=C4C3=C(OC5=O)C(O[Si](C)(C)C(C)(C)C)=C1OC2=O	6114.7	Semi standard non polar	33892256
Gallagic acid,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=C(O)C=C2C(=O)OC3=C(O[Si](C)(C)C(C)(C)C)C4=C5C6=C(C(=O)O4)C4C7=C(O)C(O)=C(O)C=C7C(=O)OC4C(O)=C6OC(=O)C5=C3C2=C1O	6073.8	Semi standard non polar	33892256
Gallagic acid,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=C2OC(=O)C3=C4C(=C(O)C5OC(=O)C6=CC(O)=C(O)C(O)=C6C35)OC(=O)C(=C24)C2=C1OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C12	6087.5	Semi standard non polar	33892256
Gallagic acid,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=C(O)C=C2C(=O)OC3C(O)=C4OC(=O)C5=C6C(=C(O[Si](C)(C)C(C)(C)C)C7=C5C4=C(C(=O)O7)C3C2=C1O)OC(=O)C1=CC(O)=C(O)C(O)=C16	6069.3	Semi standard non polar	33892256
Gallagic acid,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=CC2=C1C1C3=C4C(=C(O)C1OC2=O)OC(=O)C1=C2C(=C(O[Si](C)(C)C(C)(C)C)C(=C41)OC3=O)OC(=O)C1=CC(O)=C(O)C(O)=C12	6074.2	Semi standard non polar	33892256
Gallagic acid,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O[Si](C)(C)C(C)(C)C)=C1O)C1=C3C(=O)OC4=C(O)C5OC(=O)C6=CC(O)=C(O)C(O)=C6C5C5=C4C3=C(OC5=O)C(O)=C1OC2=O	6092.0	Semi standard non polar	33892256
Gallagic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O)=C1O[Si](C)(C)C(C)(C)C)C1C3=C4C(=C(O)C1OC2=O)OC(=O)C1=C2C(=C(O)C(=C41)OC3=O)OC(=O)C1=CC(O)=C(O)C(O)=C12	6039.9	Semi standard non polar	33892256
Gallagic acid,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O)=C1O[Si](C)(C)C(C)(C)C)C1=C3C(=O)OC4=C(O)C5OC(=O)C6=CC(O)=C(O)C(O)=C6C5C5=C4C3=C(OC5=O)C(O)=C1OC2=O	6064.9	Semi standard non polar	33892256
Gallagic acid,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C3C(=O)OC4=C(O)C5OC(=O)C6=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C6C5C5=C4C3=C(OC5=O)C(O)=C1OC2=O	6056.8	Semi standard non polar	33892256
Gallagic acid,2TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1=C3C(=O)OC4=C(O)C5OC(=O)C6=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C6C5C5=C4C3=C(OC5=O)C(O)=C1OC2=O	6037.7	Semi standard non polar	33892256
Gallagic acid,2TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=C(O)C=C2C(=O)OC3=C(O)C4=C5C6=C(C(=O)O4)C4C7=C(O)C(O)=C(O)C=C7C(=O)OC4C(O)=C6OC(=O)C5=C3C2=C1O[Si](C)(C)C(C)(C)C	6054.6	Semi standard non polar	33892256
Gallagic acid,2TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=C(O)C=C2C(=O)OC3C(O)=C4OC(=O)C5=C6C(=C(O)C7=C5C4=C(C(=O)O7)C3C2=C1O)OC(=O)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C16	6089.2	Semi standard non polar	33892256
Gallagic acid,2TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=CC2=C1C1C3=C4C(=C(O)C1OC2=O)OC(=O)C1=C2C(=C(O)C(=C41)OC3=O)OC(=O)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C12	6016.7	Semi standard non polar	33892256
Gallagic acid,2TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1=C(O)C=C2C(=O)OC3C(O)=C4OC(=O)C5=C6C(=C(O)C7=C5C4=C(C(=O)O7)C3C2=C1O)OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C16	6035.6	Semi standard non polar	33892256
Gallagic acid,2TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC1=C(O)C(O)=CC2=C1C1C3=C4C(=C(O)C1OC2=O)OC(=O)C1=C2C(=C(O)C(=C41)OC3=O)OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C12	6012.6	Semi standard non polar	33892256
Gallagic acid,2TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC1=C(O)C=C2C(=O)OC3C(O)=C4OC(=O)C5=C6C(=C(O)C7=C5C4=C(C(=O)O7)C3C2=C1O[Si](C)(C)C(C)(C)C)OC(=O)C1=CC(O)=C(O)C(O)=C16	6027.9	Semi standard non polar	33892256
Gallagic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1C3=C4C(=C(O)C1OC2=O)OC(=O)C1=C2C(=C(O[Si](C)(C)C(C)(C)C)C(=C41)OC3=O)OC(=O)C1=CC(O)=C(O)C(O)=C12	6097.6	Semi standard non polar	33892256
Gallagic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1C3=C4C(=C(O)C1OC2=O)OC(=O)C1=C2C(=C(O)C(=C41)OC3=O)OC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O)=C12	6064.3	Semi standard non polar	33892256
Gallagic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1C3=C4C(=C(O)C1OC2=O)OC(=O)C1=C2C(=C(O)C(=C41)OC3=O)OC(=O)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C12	6048.4	Semi standard non polar	33892256
Gallagic acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC2=C(C(O)=C1O)C1C3=C4C(=C(O)C1OC2=O)OC(=O)C1=C2C(=C(O)C(=C41)OC3=O)OC(=O)C1=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C12	6037.8	Semi standard non polar	33892256
Gallagic acid,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=C2OC(=O)C3=C4C(=C(O)C5=C3C3=C(O)C(O)=C(O)C=C3C(=O)O5)OC(=O)C(=C24)C2C3=C(C=C(O[Si](C)(C)C(C)(C)C)C(O)=C3O)C(=O)OC12	6107.6	Semi standard non polar	33892256
Gallagic acid,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=C2OC(=O)C3=C4C(=C(O)C5=C3C3=C(O)C(O)=C(O)C=C3C(=O)O5)OC(=O)C(=C24)C2C3=C(C=C(O)C(O[Si](C)(C)C(C)(C)C)=C3O)C(=O)OC12	6087.0	Semi standard non polar	33892256
Gallagic acid,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=C2OC(=O)C3=C4C(=C(O)C5=C3C3=C(O)C(O)=C(O)C=C3C(=O)O5)OC(=O)C(=C24)C2C3=C(C=C(O)C(O)=C3O[Si](C)(C)C(C)(C)C)C(=O)OC12	6087.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Gallagic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-00b9-0210290000-3c6158db54717cbec1de	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gallagic acid GC-MS (1 TMS) - 70eV, Positive	splash10-0002-3000009000-b73623da5c4d182fad87	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gallagic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gallagic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gallagic acid GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gallagic acid GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gallagic acid GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gallagic acid GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gallagic acid GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gallagic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gallagic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gallagic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gallagic acid GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gallagic acid GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gallagic acid GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gallagic acid GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gallagic acid GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gallagic acid GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gallagic acid GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gallagic acid GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gallagic acid GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gallagic acid GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gallagic acid GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gallagic acid GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Gallagic acid GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gallagic acid 10V, Positive-QTOF	splash10-0a4i-0000119000-7010c1b634cb523db39b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gallagic acid 20V, Positive-QTOF	splash10-056r-0000192000-a8c3b90ab3b1c55c2045	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gallagic acid 40V, Positive-QTOF	splash10-0551-1201390000-d2d236feea58bb496255	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gallagic acid 10V, Negative-QTOF	splash10-0zfr-0000069000-d5a970fb00a478cbf970	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gallagic acid 20V, Negative-QTOF	splash10-0pc0-0100093000-6b447a0639b4ef3af0d4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gallagic acid 40V, Negative-QTOF	splash10-07cu-0402490000-b8ee001b9d412fade50b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gallagic acid 10V, Positive-QTOF	splash10-0a4i-0000009000-038e6a5c0ac56e97414f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gallagic acid 20V, Positive-QTOF	splash10-0a4i-0000009000-8eeac04994d536b0070f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gallagic acid 40V, Positive-QTOF	splash10-0a4i-0000490000-8de821d5cbf11ea5c8e0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gallagic acid 10V, Negative-QTOF	splash10-0udi-0000009000-d085458a320d4a03a8d9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gallagic acid 20V, Negative-QTOF	splash10-0udi-0000097000-b814dc3a3e51af9d61e0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gallagic acid 40V, Negative-QTOF	splash10-016u-0000190000-8ec0bc4d051daad598de	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB006960

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Lambertianin D

METLIN ID

Not Available

PubChem Compound

44460483

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Gallagic acid (HMDB0029275)

MOL for HMDB0029275 (Gallagic acid)

3D MOL for HMDB0029275 (Gallagic acid)

3D SDF for HMDB0029275 (Gallagic acid)

3D-SDF for HMDB0029275 (Gallagic acid)

PDB for HMDB0029275 (Gallagic acid)

3D PDB for HMDB0029275 (Gallagic acid)

SMILES for HMDB0029275 (Gallagic acid)

INCHI for HMDB0029275 (Gallagic acid)

Structure for HMDB0029275 (Gallagic acid)

3D Structure for HMDB0029275 (Gallagic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra