Hmdb loader

Showing metabocard for Gallagic acid (HMDB0029275)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:29:22 UTC
Update Date2022-03-07 02:52:06 UTC
HMDB IDHMDB0029275
Secondary Accession Numbers
  • HMDB29275
Metabolite Identification
Common NameGallagic acid
DescriptionGallagic acid is a constituent of Punica granatum (pomegranate) [CCD].
Structure
Data?1582753396
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0029275 (Gallagic acid)


  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
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    0.3020    3.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -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
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    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
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    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
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 12 43  2  0  0  0  0
 26 44  1  0  0  0  0
M  END
Download

3D MOL for HMDB0029275 (Gallagic acid)

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
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   -0.8243    0.5168    1.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2485    1.4910    1.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
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 30 52  1  0
 36 53  1  0
 38 54  1  0
 40 55  1  0
 42 56  1  0
M  END
Download

3D SDF for HMDB0029275 (Gallagic acid)


  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
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    0.3020    3.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 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
> <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

$$$$
Download

3D-SDF for HMDB0029275 (Gallagic acid)

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
Download

PDB for HMDB0029275 (Gallagic acid)

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
Download

3D PDB for HMDB0029275 (Gallagic acid)

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
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SMILES for HMDB0029275 (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
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INCHI for HMDB0029275 (Gallagic acid)

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
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View in JSmolView Stereo Labels
Synonyms
ValueSource
GallagateGenerator
Chemical FormulaC28H12O16
Average Molecular Weight604.3853
Monoisotopic Molecular Weight604.012534336
IUPAC Name4,5,6,12,19,20,21,27-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 Name4,5,6,12,19,20,21,27-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
CAS Registry NumberNot 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 KeyFMQVGTFRDKFGPD-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.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassTannins
Sub ClassHydrolyzable tannins
Direct ParentHydrolyzable 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 FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.64 g/LALOGPS
logP2.77ALOGPS
logP1.33ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)4.25ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area267.04 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity140.85 m³·mol⁻¹ChemAxon
Polarizability54.04 ųChemAxon
Number of Rings8ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-264.88930932474
DeepCCS[M+Na]+239.22530932474
AllCCS[M+H]+226.632859911
AllCCS[M+H-H2O]+225.032859911
AllCCS[M+NH4]+228.032859911
AllCCS[M+Na]+228.432859911
AllCCS[M-H]-227.832859911
AllCCS[M+Na-2H]-228.732859911
AllCCS[M+HCOO]-229.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Gallagic acidOC1=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)=C1O7410.3Standard polar33892256
Gallagic acidOC1=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)=C1O3531.8Standard non polar33892256
Gallagic acidOC1=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)=C1O6101.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Gallagic acid,1TMS,isomer #1C[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)=C125818.2Semi standard non polar33892256
Gallagic acid,1TMS,isomer #2C[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)OC125829.3Semi standard non polar33892256
Gallagic acid,1TMS,isomer #3C[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)=C125783.3Semi standard non polar33892256
Gallagic acid,1TMS,isomer #4C[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=O5836.0Semi standard non polar33892256
Gallagic acid,1TMS,isomer #5C[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=C1O5736.1Semi standard non polar33892256
Gallagic acid,1TMS,isomer #6C[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=O5758.6Semi standard non polar33892256
Gallagic acid,1TMS,isomer #7C[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)=C125749.4Semi standard non polar33892256
Gallagic acid,1TMS,isomer #8C[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)=C165745.1Semi standard non polar33892256
Gallagic acid,2TMS,isomer #1C[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)=C125698.4Semi standard non polar33892256
Gallagic acid,2TMS,isomer #10C[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)OC125761.9Semi standard non polar33892256
Gallagic acid,2TMS,isomer #11C[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)OC125772.9Semi standard non polar33892256
Gallagic acid,2TMS,isomer #12C[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)OC125714.1Semi standard non polar33892256
Gallagic acid,2TMS,isomer #13C[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)OC125716.1Semi standard non polar33892256
Gallagic acid,2TMS,isomer #14C[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=O5718.6Semi standard non polar33892256
Gallagic acid,2TMS,isomer #15C[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=C1O5652.1Semi standard non polar33892256
Gallagic acid,2TMS,isomer #16C[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)=C125669.1Semi standard non polar33892256
Gallagic acid,2TMS,isomer #17C[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)=C165661.0Semi standard non polar33892256
Gallagic acid,2TMS,isomer #18C[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)=C125674.7Semi standard non polar33892256
Gallagic acid,2TMS,isomer #19C[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=O5709.8Semi standard non polar33892256
Gallagic acid,2TMS,isomer #2C[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)=C125672.7Semi standard non polar33892256
Gallagic acid,2TMS,isomer #20C[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=O5696.8Semi standard non polar33892256
Gallagic acid,2TMS,isomer #21C[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=O5712.8Semi standard non polar33892256
Gallagic acid,2TMS,isomer #22C[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=O5671.6Semi standard non polar33892256
Gallagic acid,2TMS,isomer #23C[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)C5642.5Semi standard non polar33892256
Gallagic acid,2TMS,isomer #24C[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)=C165730.2Semi standard non polar33892256
Gallagic acid,2TMS,isomer #25C[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)=C125640.8Semi standard non polar33892256
Gallagic acid,2TMS,isomer #26C[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)=C165661.5Semi standard non polar33892256
Gallagic acid,2TMS,isomer #27C[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)=C125626.3Semi standard non polar33892256
Gallagic acid,2TMS,isomer #28C[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)=C165622.2Semi standard non polar33892256
Gallagic acid,2TMS,isomer #3C[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)=C125709.1Semi standard non polar33892256
Gallagic acid,2TMS,isomer #4C[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)=C125735.0Semi standard non polar33892256
Gallagic acid,2TMS,isomer #5C[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)=C125688.2Semi standard non polar33892256
Gallagic acid,2TMS,isomer #6C[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)=C125666.3Semi standard non polar33892256
Gallagic acid,2TMS,isomer #7C[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)OC125759.5Semi standard non polar33892256
Gallagic acid,2TMS,isomer #8C[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)OC125718.7Semi standard non polar33892256
Gallagic acid,2TMS,isomer #9C[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)OC125715.5Semi standard non polar33892256
Gallagic acid,3TMS,isomer #1C[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)=C125518.8Semi standard non polar33892256
Gallagic acid,3TMS,isomer #10C[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)=C125501.4Semi standard non polar33892256
Gallagic acid,3TMS,isomer #11C[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)OC125564.5Semi standard non polar33892256
Gallagic acid,3TMS,isomer #12C[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)=C125523.5Semi standard non polar33892256
Gallagic acid,3TMS,isomer #13C[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)=C125518.4Semi standard non polar33892256
Gallagic acid,3TMS,isomer #14C[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)=C125496.2Semi standard non polar33892256
Gallagic acid,3TMS,isomer #15C[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)OC125581.3Semi standard non polar33892256
Gallagic acid,3TMS,isomer #16C[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)=C125520.5Semi standard non polar33892256
Gallagic acid,3TMS,isomer #17C[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)=C125531.3Semi standard non polar33892256
Gallagic acid,3TMS,isomer #18C[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)OC125569.1Semi standard non polar33892256
Gallagic acid,3TMS,isomer #19C[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)=C125502.9Semi standard non polar33892256
Gallagic acid,3TMS,isomer #2C[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)=C125512.2Semi standard non polar33892256
Gallagic acid,3TMS,isomer #20C[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)OC125548.7Semi standard non polar33892256
Gallagic acid,3TMS,isomer #21C[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)OC125542.0Semi standard non polar33892256
Gallagic acid,3TMS,isomer #22C[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)OC125534.7Semi standard non polar33892256
Gallagic acid,3TMS,isomer #23C[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)OC125555.4Semi standard non polar33892256
Gallagic acid,3TMS,isomer #24C[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)OC125568.1Semi standard non polar33892256
Gallagic acid,3TMS,isomer #25C[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)OC125622.3Semi standard non polar33892256
Gallagic acid,3TMS,isomer #26C[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)OC125530.0Semi standard non polar33892256
Gallagic acid,3TMS,isomer #27C[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)OC125538.8Semi standard non polar33892256
Gallagic acid,3TMS,isomer #28C[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)OC125548.3Semi standard non polar33892256
Gallagic acid,3TMS,isomer #29C[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)OC125527.4Semi standard non polar33892256
Gallagic acid,3TMS,isomer #3C[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)=C125523.5Semi standard non polar33892256
Gallagic acid,3TMS,isomer #30C[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)OC125518.2Semi standard non polar33892256
Gallagic acid,3TMS,isomer #31C[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)OC125587.7Semi standard non polar33892256
Gallagic acid,3TMS,isomer #32C[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)OC125551.8Semi standard non polar33892256
Gallagic acid,3TMS,isomer #33C[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)OC125542.8Semi standard non polar33892256
Gallagic acid,3TMS,isomer #34C[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)OC125572.4Semi standard non polar33892256
Gallagic acid,3TMS,isomer #35C[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)OC125583.1Semi standard non polar33892256
Gallagic acid,3TMS,isomer #36C[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)OC125548.0Semi standard non polar33892256
Gallagic acid,3TMS,isomer #37C[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=O5528.8Semi standard non polar33892256
Gallagic acid,3TMS,isomer #38C[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=O5524.0Semi standard non polar33892256
Gallagic acid,3TMS,isomer #39C[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=O5536.7Semi standard non polar33892256
Gallagic acid,3TMS,isomer #4C[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)=C125523.8Semi standard non polar33892256
Gallagic acid,3TMS,isomer #40C[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=O5495.8Semi standard non polar33892256
Gallagic acid,3TMS,isomer #41C[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)C5483.0Semi standard non polar33892256
Gallagic acid,3TMS,isomer #42C[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)=C165585.8Semi standard non polar33892256
Gallagic acid,3TMS,isomer #43C[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)=C125491.4Semi standard non polar33892256
Gallagic acid,3TMS,isomer #44C[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)=C165506.4Semi standard non polar33892256
Gallagic acid,3TMS,isomer #45C[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)=C125461.2Semi standard non polar33892256
Gallagic acid,3TMS,isomer #46C[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)=C165477.8Semi standard non polar33892256
Gallagic acid,3TMS,isomer #47C[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=O5517.6Semi standard non polar33892256
Gallagic acid,3TMS,isomer #48C[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=O5555.5Semi standard non polar33892256
Gallagic acid,3TMS,isomer #49C[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=O5505.3Semi standard non polar33892256
Gallagic acid,3TMS,isomer #5C[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)=C125498.2Semi standard non polar33892256
Gallagic acid,3TMS,isomer #50C[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=O5564.2Semi standard non polar33892256
Gallagic acid,3TMS,isomer #51C[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=O5497.1Semi standard non polar33892256
Gallagic acid,3TMS,isomer #52C[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=O5505.5Semi standard non polar33892256
Gallagic acid,3TMS,isomer #53C[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)=C165531.9Semi standard non polar33892256
Gallagic acid,3TMS,isomer #54C[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)=C125480.4Semi standard non polar33892256
Gallagic acid,3TMS,isomer #55C[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)=C165514.3Semi standard non polar33892256
Gallagic acid,3TMS,isomer #56C[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)=C165482.8Semi standard non polar33892256
Gallagic acid,3TMS,isomer #6C[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)OC125567.0Semi standard non polar33892256
Gallagic acid,3TMS,isomer #7C[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)=C125513.9Semi standard non polar33892256
Gallagic acid,3TMS,isomer #8C[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=O5532.6Semi standard non polar33892256
Gallagic acid,3TMS,isomer #9C[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)=C125552.5Semi standard non polar33892256
Gallagic acid,4TMS,isomer #1C[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)=C125393.2Semi standard non polar33892256
Gallagic acid,4TMS,isomer #10C[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)=C125386.8Semi standard non polar33892256
Gallagic acid,4TMS,isomer #11C[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)=C125392.3Semi standard non polar33892256
Gallagic acid,4TMS,isomer #12C[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)OC125411.0Semi standard non polar33892256
Gallagic acid,4TMS,isomer #13C[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)=C125372.4Semi standard non polar33892256
Gallagic acid,4TMS,isomer #14C[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)OC125441.6Semi standard non polar33892256
Gallagic acid,4TMS,isomer #15C[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)OC125384.2Semi standard non polar33892256
Gallagic acid,4TMS,isomer #16C[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=O5396.7Semi standard non polar33892256
Gallagic acid,4TMS,isomer #17C[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)=C125443.3Semi standard non polar33892256
Gallagic acid,4TMS,isomer #18C[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)=C125364.8Semi standard non polar33892256
Gallagic acid,4TMS,isomer #19C[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)OC125423.6Semi standard non polar33892256
Gallagic acid,4TMS,isomer #2C[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=O5405.6Semi standard non polar33892256
Gallagic acid,4TMS,isomer #20C[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=O5414.0Semi standard non polar33892256
Gallagic acid,4TMS,isomer #21C[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)=C125413.1Semi standard non polar33892256
Gallagic acid,4TMS,isomer #22C[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)OC125427.9Semi standard non polar33892256
Gallagic acid,4TMS,isomer #23C[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)=C125390.5Semi standard non polar33892256
Gallagic acid,4TMS,isomer #24C[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)OC125458.8Semi standard non polar33892256
Gallagic acid,4TMS,isomer #25C[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)OC125399.1Semi standard non polar33892256
Gallagic acid,4TMS,isomer #26C[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)=C125381.8Semi standard non polar33892256
Gallagic acid,4TMS,isomer #27C[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)=C125382.3Semi standard non polar33892256
Gallagic acid,4TMS,isomer #28C[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)OC125407.8Semi standard non polar33892256
Gallagic acid,4TMS,isomer #29C[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)=C125357.6Semi standard non polar33892256
Gallagic acid,4TMS,isomer #3C[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)=C125392.0Semi standard non polar33892256
Gallagic acid,4TMS,isomer #30C[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)OC125404.4Semi standard non polar33892256
Gallagic acid,4TMS,isomer #31C[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)OC125370.0Semi standard non polar33892256
Gallagic acid,4TMS,isomer #32C[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)=C125394.8Semi standard non polar33892256
Gallagic acid,4TMS,isomer #33C[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)OC125413.0Semi standard non polar33892256
Gallagic acid,4TMS,isomer #34C[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)OC125410.0Semi standard non polar33892256
Gallagic acid,4TMS,isomer #35C[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)OC125389.6Semi standard non polar33892256
Gallagic acid,4TMS,isomer #36C[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)OC125394.0Semi standard non polar33892256
Gallagic acid,4TMS,isomer #37C[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)OC125398.0Semi standard non polar33892256
Gallagic acid,4TMS,isomer #38C[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)OC125432.7Semi standard non polar33892256
Gallagic acid,4TMS,isomer #39C[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)OC125367.2Semi standard non polar33892256
Gallagic acid,4TMS,isomer #4C[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)=C125383.3Semi standard non polar33892256
Gallagic acid,4TMS,isomer #40C[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)OC125428.7Semi standard non polar33892256
Gallagic acid,4TMS,isomer #41C[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)OC125503.4Semi standard non polar33892256
Gallagic acid,4TMS,isomer #42C[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)OC125391.9Semi standard non polar33892256
Gallagic acid,4TMS,isomer #43C[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)OC125465.2Semi standard non polar33892256
Gallagic acid,4TMS,isomer #44C[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)OC125467.4Semi standard non polar33892256
Gallagic acid,4TMS,isomer #45C[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)OC125451.5Semi standard non polar33892256
Gallagic acid,4TMS,isomer #46C[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)OC125381.4Semi standard non polar33892256
Gallagic acid,4TMS,isomer #47C[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)OC125379.1Semi standard non polar33892256
Gallagic acid,4TMS,isomer #48C[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)OC125351.1Semi standard non polar33892256
Gallagic acid,4TMS,isomer #49C[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)OC125394.7Semi standard non polar33892256
Gallagic acid,4TMS,isomer #5C[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)OC125454.2Semi standard non polar33892256
Gallagic acid,4TMS,isomer #50C[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)OC125392.1Semi standard non polar33892256
Gallagic acid,4TMS,isomer #51C[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)OC125374.7Semi standard non polar33892256
Gallagic acid,4TMS,isomer #52C[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)OC125435.3Semi standard non polar33892256
Gallagic acid,4TMS,isomer #53C[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)OC125436.1Semi standard non polar33892256
Gallagic acid,4TMS,isomer #54C[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)OC125412.1Semi standard non polar33892256
Gallagic acid,4TMS,isomer #55C[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)OC125459.0Semi standard non polar33892256
Gallagic acid,4TMS,isomer #56C[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=O5408.1Semi standard non polar33892256
Gallagic acid,4TMS,isomer #57C[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=O5448.7Semi standard non polar33892256
Gallagic acid,4TMS,isomer #58C[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=O5360.1Semi standard non polar33892256
Gallagic acid,4TMS,isomer #59C[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=O5449.4Semi standard non polar33892256
Gallagic acid,4TMS,isomer #6C[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)=C125374.3Semi standard non polar33892256
Gallagic acid,4TMS,isomer #60C[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=O5356.2Semi standard non polar33892256
Gallagic acid,4TMS,isomer #61C[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=O5358.9Semi standard non polar33892256
Gallagic acid,4TMS,isomer #62C[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)=C165428.9Semi standard non polar33892256
Gallagic acid,4TMS,isomer #63C[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)=C125333.3Semi standard non polar33892256
Gallagic acid,4TMS,isomer #64C[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)=C165411.2Semi standard non polar33892256
Gallagic acid,4TMS,isomer #65C[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)=C165332.3Semi standard non polar33892256
Gallagic acid,4TMS,isomer #66C[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=O5406.5Semi standard non polar33892256
Gallagic acid,4TMS,isomer #67C[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=O5370.3Semi standard non polar33892256
Gallagic acid,4TMS,isomer #68C[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=O5382.8Semi standard non polar33892256
Gallagic acid,4TMS,isomer #69C[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=O5379.9Semi standard non polar33892256
Gallagic acid,4TMS,isomer #7C[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)=C125408.3Semi standard non polar33892256
Gallagic acid,4TMS,isomer #70C[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)=C165364.0Semi standard non polar33892256
Gallagic acid,4TMS,isomer #8C[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)=C125348.6Semi standard non polar33892256
Gallagic acid,4TMS,isomer #9C[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)OC125407.7Semi standard non polar33892256
Gallagic acid,1TBDMS,isomer #1CC(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)=C125999.6Semi standard non polar33892256
Gallagic acid,1TBDMS,isomer #2CC(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)OC126053.7Semi standard non polar33892256
Gallagic acid,1TBDMS,isomer #3CC(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)=C126014.1Semi standard non polar33892256
Gallagic acid,1TBDMS,isomer #4CC(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=O6015.3Semi standard non polar33892256
Gallagic acid,1TBDMS,isomer #5CC(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=C1O5955.1Semi standard non polar33892256
Gallagic acid,1TBDMS,isomer #6CC(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=O5969.8Semi standard non polar33892256
Gallagic acid,1TBDMS,isomer #7CC(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)=C125955.8Semi standard non polar33892256
Gallagic acid,1TBDMS,isomer #8CC(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)=C165966.6Semi standard non polar33892256
Gallagic acid,2TBDMS,isomer #1CC(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)=C126055.0Semi standard non polar33892256
Gallagic acid,2TBDMS,isomer #10CC(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)OC126192.9Semi standard non polar33892256
Gallagic acid,2TBDMS,isomer #11CC(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)OC126129.8Semi standard non polar33892256
Gallagic acid,2TBDMS,isomer #12CC(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)OC126098.1Semi standard non polar33892256
Gallagic acid,2TBDMS,isomer #13CC(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)OC126106.6Semi standard non polar33892256
Gallagic acid,2TBDMS,isomer #14CC(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=O6114.7Semi standard non polar33892256
Gallagic acid,2TBDMS,isomer #15CC(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=C1O6073.8Semi standard non polar33892256
Gallagic acid,2TBDMS,isomer #16CC(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)=C126087.5Semi standard non polar33892256
Gallagic acid,2TBDMS,isomer #17CC(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)=C166069.3Semi standard non polar33892256
Gallagic acid,2TBDMS,isomer #18CC(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)=C126074.2Semi standard non polar33892256
Gallagic acid,2TBDMS,isomer #19CC(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=O6092.0Semi standard non polar33892256
Gallagic acid,2TBDMS,isomer #2CC(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)=C126039.9Semi standard non polar33892256
Gallagic acid,2TBDMS,isomer #20CC(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=O6064.9Semi standard non polar33892256
Gallagic acid,2TBDMS,isomer #21CC(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=O6056.8Semi standard non polar33892256
Gallagic acid,2TBDMS,isomer #22CC(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=O6037.7Semi standard non polar33892256
Gallagic acid,2TBDMS,isomer #23CC(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)C6054.6Semi standard non polar33892256
Gallagic acid,2TBDMS,isomer #24CC(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)=C166089.2Semi standard non polar33892256
Gallagic acid,2TBDMS,isomer #25CC(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)=C126016.7Semi standard non polar33892256
Gallagic acid,2TBDMS,isomer #26CC(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)=C166035.6Semi standard non polar33892256
Gallagic acid,2TBDMS,isomer #27CC(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)=C126012.6Semi standard non polar33892256
Gallagic acid,2TBDMS,isomer #28CC(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)=C166027.9Semi standard non polar33892256
Gallagic acid,2TBDMS,isomer #3CC(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)=C126097.6Semi standard non polar33892256
Gallagic acid,2TBDMS,isomer #4CC(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)=C126064.3Semi standard non polar33892256
Gallagic acid,2TBDMS,isomer #5CC(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)=C126048.4Semi standard non polar33892256
Gallagic acid,2TBDMS,isomer #6CC(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)=C126037.8Semi standard non polar33892256
Gallagic acid,2TBDMS,isomer #7CC(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)OC126107.6Semi standard non polar33892256
Gallagic acid,2TBDMS,isomer #8CC(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)OC126087.0Semi standard non polar33892256
Gallagic acid,2TBDMS,isomer #9CC(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)OC126087.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Gallagic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-00b9-0210290000-3c6158db54717cbec1de2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Gallagic acid GC-MS (1 TMS) - 70eV, Positivesplash10-0002-3000009000-b73623da5c4d182fad872017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Gallagic acid GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Gallagic acid GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Gallagic acid GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Gallagic acid GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Gallagic acid GC-MS (TMS_1_6) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Gallagic acid GC-MS (TMS_1_7) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Gallagic acid GC-MS (TMS_1_8) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Gallagic acid GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Gallagic acid GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Gallagic acid GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Gallagic acid GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Gallagic acid GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Gallagic acid GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Gallagic acid GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Gallagic acid GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Gallagic acid GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Gallagic acid GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Gallagic acid GC-MS (TMS_2_11) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Gallagic acid GC-MS (TMS_2_12) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Gallagic acid GC-MS (TMS_2_13) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Gallagic acid GC-MS (TMS_2_14) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Gallagic acid GC-MS (TMS_2_15) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Gallagic acid GC-MS (TMS_2_16) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gallagic acid 10V, Positive-QTOFsplash10-0a4i-0000119000-7010c1b634cb523db39b2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gallagic acid 20V, Positive-QTOFsplash10-056r-0000192000-a8c3b90ab3b1c55c20452017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gallagic acid 40V, Positive-QTOFsplash10-0551-1201390000-d2d236feea58bb4962552017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gallagic acid 10V, Negative-QTOFsplash10-0zfr-0000069000-d5a970fb00a478cbf9702017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gallagic acid 20V, Negative-QTOFsplash10-0pc0-0100093000-6b447a0639b4ef3af0d42017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gallagic acid 40V, Negative-QTOFsplash10-07cu-0402490000-b8ee001b9d412fade50b2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gallagic acid 10V, Positive-QTOFsplash10-0a4i-0000009000-038e6a5c0ac56e97414f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gallagic acid 20V, Positive-QTOFsplash10-0a4i-0000009000-8eeac04994d536b0070f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gallagic acid 40V, Positive-QTOFsplash10-0a4i-0000490000-8de821d5cbf11ea5c8e02021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gallagic acid 10V, Negative-QTOFsplash10-0udi-0000009000-d085458a320d4a03a8d92021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gallagic acid 20V, Negative-QTOFsplash10-0udi-0000097000-b814dc3a3e51af9d61e02021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gallagic acid 40V, Negative-QTOFsplash10-016u-0000190000-8ec0bc4d051daad598de2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB006960
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkLambertianin D
METLIN IDNot Available
PubChem Compound44460483
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available