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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-12 00:41:18 UTC

Update Date

2022-09-22 18:35:11 UTC

HMDB ID

HMDB0039287

Secondary Accession Numbers

HMDB39287

Metabolite Identification

Common Name

Theogallin

Description

Theogallin belongs to the class of organic compounds known as quinic acids and derivatives. Quinic acids and derivatives are compounds containing a quinic acid moiety (or a derivative thereof), which is a cyclitol made up of a cyclohexane ring that bears four hydroxyl groups at positions 1,3.4, and 5, as well as a carboxylic acid at position 1. Theogallin is found, on average, in the highest concentration within a few different foods, such as teas (Camellia sinensis), green tea, and black tea and in a lower concentration in red tea, blackcurrants (Ribes nigrum), and herbal tea. Theogallin has also been detected, but not quantified in, several different foods, such as gooseberries (Ribes uva-crispa), highbush blueberries (Vaccinium corymbosum), jostaberries (Ribes × nidigrolaria), redcurrants (Ribes rubrum), and rubus (blackberry, raspberry). This could make theogallin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Theogallin.

Structure

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

HMDB0039287
     RDKit          3D
Theogallin
 40 41  0  0  0  0  0  0  0  0999 V2000
    0.6074   -1.6100   -1.1875 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1463   -0.6348   -0.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2777    0.2721   -0.0208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1046    0.1159   -0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7284   -0.0791    1.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1125   -0.6843    1.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0006   -2.0586    0.9816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0162   -0.3620    2.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5333   -1.2741    2.8873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3027    0.9492    2.5280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6976   -0.1915   -0.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2553    1.2484   -0.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0444    1.9001   -1.3571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8050    1.2324   -0.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7780    1.0395   -2.1990 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5907   -0.4542   -0.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4786   -1.3388   -1.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8381   -1.1323   -1.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7188   -2.0382   -1.6190 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3700   -0.0404   -0.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7527    0.1093   -0.3344 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4905    0.8504    0.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9769    1.9648    0.8636 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1282    0.6250    0.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3164   -0.8161   -0.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1330   -0.8481    1.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7517    0.8270    1.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1623   -2.5345    1.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1666    1.1829    2.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8021   -0.2286   -0.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3010   -0.7625   -1.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4058    1.8211    0.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7092    1.7269   -2.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3614    2.2227   -0.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9115    0.0728   -2.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0638   -2.1951   -1.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3880   -2.8442   -2.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2161    0.8717    0.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9371    2.1924    0.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4184    1.3297    0.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  2 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  2  0
 14  4  1  0
 24 16  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  7 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 17 36  1  0
 19 37  1  0
 21 38  1  0
 23 39  1  0
 24 40  1  0
M  END

  Mrv0541 05061310592D          

 24 25  0  0  0  0            999 V2000
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1530    6.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7656    7.2031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9774    6.4458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5403    5.8038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  2  0  0  0  0
  5  2  1  0  0  0  0
  6  1  1  0  0  0  0
  7  2  2  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  6  2  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12  5  1  0  0  0  0
 14  3  1  0  0  0  0
 14  4  1  0  0  0  0
 14 13  1  0  0  0  0
 15  6  1  0  0  0  0
 16  7  1  0  0  0  0
 17  8  1  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  2  0  0  0  0
 21 13  2  0  0  0  0
 22 13  1  0  0  0  0
 23 14  1  0  0  0  0
 24  9  1  0  0  0  0
 24 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039287

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1CC(O)(CC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H16O10/c15-6-1-5(2-7(16)10(6)18)12(20)24-9-4-14(23,13(21)22)3-8(17)11(9)19/h1-2,8-9,11,15-19,23H,3-4H2,(H,21,22)

> <INCHI_KEY>
LDPLFHGGZNSKDS-UHFFFAOYSA-N

> <FORMULA>
C14H16O10

> <MOLECULAR_WEIGHT>
344.2708

> <EXACT_MASS>
344.074346732

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
31.32797878344408

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3,4-trihydroxy-5-(3,4,5-trihydroxybenzoyloxy)cyclohexane-1-carboxylic acid

> <ALOGPS_LOGP>
-0.40

> <JCHEM_LOGP>
-1.1106859490000003

> <ALOGPS_LOGS>
-1.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.105111983412971

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7240170878840297

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2318241737836315

> <JCHEM_POLAR_SURFACE_AREA>
184.97999999999996

> <JCHEM_REFRACTIVITY>
75.4699

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.28e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3,4-trihydroxy-5-(3,4,5-trihydroxybenzoyloxy)cyclohexane-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039287
     RDKit          3D
Theogallin
 40 41  0  0  0  0  0  0  0  0999 V2000
    0.6074   -1.6100   -1.1875 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1463   -0.6348   -0.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2777    0.2721   -0.0208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1046    0.1159   -0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7284   -0.0791    1.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1125   -0.6843    1.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0006   -2.0586    0.9816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0162   -0.3620    2.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5333   -1.2741    2.8873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3027    0.9492    2.5280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6976   -0.1915   -0.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2553    1.2484   -0.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0444    1.9001   -1.3571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8050    1.2324   -0.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7780    1.0395   -2.1990 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5907   -0.4542   -0.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4786   -1.3388   -1.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8381   -1.1323   -1.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7188   -2.0382   -1.6190 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3700   -0.0404   -0.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7527    0.1093   -0.3344 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4905    0.8504    0.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9769    1.9648    0.8636 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1282    0.6250    0.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3164   -0.8161   -0.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1330   -0.8481    1.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7517    0.8270    1.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1623   -2.5345    1.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1666    1.1829    2.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8021   -0.2286   -0.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3010   -0.7625   -1.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4058    1.8211    0.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7092    1.7269   -2.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3614    2.2227   -0.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9115    0.0728   -2.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0638   -2.1951   -1.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3880   -2.8442   -2.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2161    0.8717    0.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9371    2.1924    0.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4184    1.3297    0.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  2 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  2  0
 14  4  1  0
 24 16  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  7 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 17 36  1  0
 19 37  1  0
 21 38  1  0
 23 39  1  0
 24 40  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336  11.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002  10.780   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.486  12.086   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669  10.780   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       6.668  11.550   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       6.668   8.470   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       6.668   6.930   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      10.762  13.446   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      13.024  12.032   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      12.209  10.834   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       9.336   6.930   0.000  0.00  0.00           O+0
CONECT    1    5    6                                                       
CONECT    2    5    7                                                       
CONECT    3    8   14                                                       
CONECT    4    9   14                                                       
CONECT    5    1    2   12                                                  
CONECT    6    1   10   15                                                  
CONECT    7    2   10   16                                                  
CONECT    8    3   11   17                                                  
CONECT    9    4   11   24                                                  
CONECT   10    6    7   18                                                  
CONECT   11    8    9   19                                                  
CONECT   12    5   20   24                                                  
CONECT   13   14   21   22                                                  
CONECT   14    3    4   13   23                                             
CONECT   15    6                                                            
CONECT   16    7                                                            
CONECT   17    8                                                            
CONECT   18   10                                                            
CONECT   19   11                                                            
CONECT   20   12                                                            
CONECT   21   13                                                            
CONECT   22   13                                                            
CONECT   23   14                                                            
CONECT   24    9   12                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

COMPND    HMDB0039287
HETATM    1  O1  UNL     1       0.607  -1.610  -1.187  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.146  -0.635  -0.606  1.00  0.00           C  
HETATM    3  O2  UNL     1       0.278   0.272  -0.021  1.00  0.00           O  
HETATM    4  C2  UNL     1      -1.105   0.116  -0.071  1.00  0.00           C  
HETATM    5  C3  UNL     1      -1.728  -0.079   1.301  1.00  0.00           C  
HETATM    6  C4  UNL     1      -3.112  -0.684   1.080  1.00  0.00           C  
HETATM    7  O3  UNL     1      -3.001  -2.059   0.982  1.00  0.00           O  
HETATM    8  C5  UNL     1      -4.016  -0.362   2.208  1.00  0.00           C  
HETATM    9  O4  UNL     1      -4.533  -1.274   2.887  1.00  0.00           O  
HETATM   10  O5  UNL     1      -4.303   0.949   2.528  1.00  0.00           O  
HETATM   11  C6  UNL     1      -3.698  -0.191  -0.242  1.00  0.00           C  
HETATM   12  C7  UNL     1      -3.255   1.248  -0.393  1.00  0.00           C  
HETATM   13  O6  UNL     1      -4.044   1.900  -1.357  1.00  0.00           O  
HETATM   14  C8  UNL     1      -1.805   1.232  -0.818  1.00  0.00           C  
HETATM   15  O7  UNL     1      -1.778   1.040  -2.199  1.00  0.00           O  
HETATM   16  C9  UNL     1       2.591  -0.454  -0.543  1.00  0.00           C  
HETATM   17  C10 UNL     1       3.479  -1.339  -1.116  1.00  0.00           C  
HETATM   18  C11 UNL     1       4.838  -1.132  -1.034  1.00  0.00           C  
HETATM   19  O8  UNL     1       5.719  -2.038  -1.619  1.00  0.00           O  
HETATM   20  C12 UNL     1       5.370  -0.040  -0.381  1.00  0.00           C  
HETATM   21  O9  UNL     1       6.753   0.109  -0.334  1.00  0.00           O  
HETATM   22  C13 UNL     1       4.491   0.850   0.195  1.00  0.00           C  
HETATM   23  O10 UNL     1       4.977   1.965   0.864  1.00  0.00           O  
HETATM   24  C14 UNL     1       3.128   0.625   0.102  1.00  0.00           C  
HETATM   25  H1  UNL     1      -1.316  -0.816  -0.636  1.00  0.00           H  
HETATM   26  H2  UNL     1      -1.133  -0.848   1.821  1.00  0.00           H  
HETATM   27  H3  UNL     1      -1.752   0.827   1.900  1.00  0.00           H  
HETATM   28  H4  UNL     1      -3.162  -2.534   1.835  1.00  0.00           H  
HETATM   29  H5  UNL     1      -5.167   1.183   2.959  1.00  0.00           H  
HETATM   30  H6  UNL     1      -4.802  -0.229  -0.222  1.00  0.00           H  
HETATM   31  H7  UNL     1      -3.301  -0.763  -1.106  1.00  0.00           H  
HETATM   32  H8  UNL     1      -3.406   1.821   0.553  1.00  0.00           H  
HETATM   33  H9  UNL     1      -3.709   1.727  -2.267  1.00  0.00           H  
HETATM   34  H10 UNL     1      -1.361   2.223  -0.619  1.00  0.00           H  
HETATM   35  H11 UNL     1      -1.912   0.073  -2.359  1.00  0.00           H  
HETATM   36  H12 UNL     1       3.064  -2.195  -1.628  1.00  0.00           H  
HETATM   37  H13 UNL     1       5.388  -2.844  -2.103  1.00  0.00           H  
HETATM   38  H14 UNL     1       7.216   0.872   0.119  1.00  0.00           H  
HETATM   39  H15 UNL     1       5.937   2.192   0.972  1.00  0.00           H  
HETATM   40  H16 UNL     1       2.418   1.330   0.558  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   16
CONECT    3    4
CONECT    4    5   14   25
CONECT    5    6   26   27
CONECT    6    7    8   11
CONECT    7   28
CONECT    8    9    9   10
CONECT   10   29
CONECT   11   12   30   31
CONECT   12   13   14   32
CONECT   13   33
CONECT   14   15   34
CONECT   15   35
CONECT   16   17   17   24
CONECT   17   18   36
CONECT   18   19   20   20
CONECT   19   37
CONECT   20   21   22
CONECT   21   38
CONECT   22   23   24   24
CONECT   23   39
CONECT   24   40
END

HMDB0039287
     RDKit          3D
Theogallin
 40 41  0  0  0  0  0  0  0  0999 V2000
    0.6074   -1.6100   -1.1875 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1463   -0.6348   -0.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2777    0.2721   -0.0208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1046    0.1159   -0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7284   -0.0791    1.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1125   -0.6843    1.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0006   -2.0586    0.9816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0162   -0.3620    2.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5333   -1.2741    2.8873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3027    0.9492    2.5280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6976   -0.1915   -0.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2553    1.2484   -0.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0444    1.9001   -1.3571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8050    1.2324   -0.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7780    1.0395   -2.1990 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5907   -0.4542   -0.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4786   -1.3388   -1.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8381   -1.1323   -1.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7188   -2.0382   -1.6190 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3700   -0.0404   -0.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7527    0.1093   -0.3344 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4905    0.8504    0.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9769    1.9648    0.8636 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1282    0.6250    0.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3164   -0.8161   -0.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1330   -0.8481    1.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7517    0.8270    1.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1623   -2.5345    1.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1666    1.1829    2.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8021   -0.2286   -0.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3010   -0.7625   -1.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4058    1.8211    0.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7092    1.7269   -2.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3614    2.2227   -0.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9115    0.0728   -2.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0638   -2.1951   -1.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3880   -2.8442   -2.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2161    0.8717    0.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9371    2.1924    0.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4184    1.3297    0.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  2 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  2  0
 14  4  1  0
 24 16  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  7 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 17 36  1  0
 19 37  1  0
 21 38  1  0
 23 39  1  0
 24 40  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3-O-Galloylquinic acid	HMDB
1,3,4-Trihydroxy-5-(3,4,5-trihydroxybenzoyloxy)cyclohexane-1-carboxylate	Generator

Chemical Formula

C₁₄H₁₆O₁₀

Average Molecular Weight

344.2708

Monoisotopic Molecular Weight

344.074346732

IUPAC Name

1,3,4-trihydroxy-5-(3,4,5-trihydroxybenzoyloxy)cyclohexane-1-carboxylic acid

Traditional Name

1,3,4-trihydroxy-5-(3,4,5-trihydroxybenzoyloxy)cyclohexane-1-carboxylic acid

CAS Registry Number

53584-43-3

SMILES

OC1CC(O)(CC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O)C(O)=O

InChI Identifier

InChI=1S/C14H16O10/c15-6-1-5(2-7(16)10(6)18)12(20)24-9-4-14(23,13(21)22)3-8(17)11(9)19/h1-2,8-9,11,15-19,23H,3-4H2,(H,21,22)

InChI Key

LDPLFHGGZNSKDS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quinic acids and derivatives. Quinic acids and derivatives are compounds containing a quinic acid moiety (or a derivative thereof), which is a cyclitol made up of a cyclohexane ring that bears four hydroxyl groups at positions 1,3.4, And 5, as well as a carboxylic acid at position 1.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Quinic acids and derivatives

Alternative Parents

Substituents

Galloyl ester
Quinic acid
Gallic acid or derivatives
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Benzoate ester
Benzenetriol
Benzoic acid or derivatives
Pyrogallol derivative
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Cyclohexanol
Phenol
Alpha-hydroxy acid
Monocyclic benzene moiety
Benzenoid
Dicarboxylic acid or derivatives
Hydroxy acid
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Polyol
Carbonyl group
Organic oxide
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0039287)
Cytoplasm (HMDB: HMDB0039287)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039287)

Source

Exogenous

Exogenous (HMDB: HMDB0039287)

Food

Food (HMDB: HMDB0039287)

Fruit

Berry

Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Gooseberry (FooDB: FOOD00157)
Strawberry (FooDB: FOOD00083)
Highbush blueberry (FooDB: FOOD00191)
Jostaberry (FooDB: FOOD00257)

Tea

Endogenous

Plant

Plant (HMDB: HMDB0039287)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0039287)

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	1000000 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	12.8 g/L	ALOGPS
logP	-0.4	ALOGPS
logP	-1.1	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	2.72	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	184.98 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	75.47 m³·mol⁻¹	ChemAxon
Polarizability	31.33 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	179.724	31661259
DarkChem	[M-H]-	173.354	31661259
DeepCCS	[M+H]+	174.725	30932474
DeepCCS	[M-H]-	172.367	30932474
DeepCCS	[M-2H]-	206.158	30932474
DeepCCS	[M+Na]+	181.885	30932474
AllCCS	[M+H]+	176.2	32859911
AllCCS	[M+H-H2O]+	173.3	32859911
AllCCS	[M+NH4]+	178.8	32859911
AllCCS	[M+Na]+	179.6	32859911
AllCCS	[M-H]-	172.5	32859911
AllCCS	[M+Na-2H]-	172.3	32859911
AllCCS	[M+HCOO]-	172.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Theogallin	OC1CC(O)(CC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O)C(O)=O	4772.6	Standard polar	33892256
Theogallin	OC1CC(O)(CC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O)C(O)=O	2965.8	Standard non polar	33892256
Theogallin	OC1CC(O)(CC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O)C(O)=O	3092.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Theogallin,1TMS,isomer #1	C[Si](C)(C)OC1CC(O)(C(=O)O)CC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O	3198.2	Semi standard non polar	33892256
Theogallin,1TMS,isomer #2	C[Si](C)(C)OC1(C(=O)O)CC(O)C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1	3297.2	Semi standard non polar	33892256
Theogallin,1TMS,isomer #3	C[Si](C)(C)OC1=CC(C(=O)OC2CC(O)(C(=O)O)CC(O)C2O)=CC(O)=C1O	3199.4	Semi standard non polar	33892256
Theogallin,1TMS,isomer #4	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2CC(O)(C(=O)O)CC(O)C2O)C=C1O	3160.3	Semi standard non polar	33892256
Theogallin,1TMS,isomer #5	C[Si](C)(C)OC1C(O)CC(O)(C(=O)O)CC1OC(=O)C1=CC(O)=C(O)C(O)=C1	3208.5	Semi standard non polar	33892256
Theogallin,1TMS,isomer #6	C[Si](C)(C)OC(=O)C1(O)CC(O)C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1	3203.5	Semi standard non polar	33892256
Theogallin,2TMS,isomer #1	C[Si](C)(C)OC1CC(O[Si](C)(C)C)(C(=O)O)CC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O	3183.9	Semi standard non polar	33892256
Theogallin,2TMS,isomer #10	C[Si](C)(C)OC(=O)C1(O)CC(O)C(O)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C1	3088.0	Semi standard non polar	33892256
Theogallin,2TMS,isomer #11	C[Si](C)(C)OC1=CC(C(=O)OC2CC(O)(C(=O)O)CC(O)C2O[Si](C)(C)C)=CC(O)=C1O	3110.4	Semi standard non polar	33892256
Theogallin,2TMS,isomer #12	C[Si](C)(C)OC1=CC(C(=O)OC2CC(O)(C(=O)O)CC(O)C2O)=CC(O[Si](C)(C)C)=C1O	3148.6	Semi standard non polar	33892256
Theogallin,2TMS,isomer #13	C[Si](C)(C)OC1=CC(C(=O)OC2CC(O)(C(=O)O)CC(O)C2O)=CC(O)=C1O[Si](C)(C)C	3071.4	Semi standard non polar	33892256
Theogallin,2TMS,isomer #14	C[Si](C)(C)OC(=O)C1(O)CC(O)C(O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C1	3015.8	Semi standard non polar	33892256
Theogallin,2TMS,isomer #15	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2CC(O)(C(=O)O)CC(O)C2O[Si](C)(C)C)C=C1O	3058.9	Semi standard non polar	33892256
Theogallin,2TMS,isomer #16	C[Si](C)(C)OC(=O)C1(O)CC(O)C(O[Si](C)(C)C)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1	3119.9	Semi standard non polar	33892256
Theogallin,2TMS,isomer #2	C[Si](C)(C)OC(=O)C1(O)CC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O[Si](C)(C)C)C1	3090.3	Semi standard non polar	33892256
Theogallin,2TMS,isomer #3	C[Si](C)(C)OC1=CC(C(=O)OC2CC(O)(C(=O)O)CC(O[Si](C)(C)C)C2O)=CC(O)=C1O	3089.7	Semi standard non polar	33892256
Theogallin,2TMS,isomer #4	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2CC(O)(C(=O)O)CC(O[Si](C)(C)C)C2O)C=C1O	3037.2	Semi standard non polar	33892256
Theogallin,2TMS,isomer #5	C[Si](C)(C)OC1CC(O)(C(=O)O)CC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O[Si](C)(C)C	3182.3	Semi standard non polar	33892256
Theogallin,2TMS,isomer #6	C[Si](C)(C)OC(=O)C1(O[Si](C)(C)C)CC(O)C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1	3177.5	Semi standard non polar	33892256
Theogallin,2TMS,isomer #7	C[Si](C)(C)OC1C(O)CC(O[Si](C)(C)C)(C(=O)O)CC1OC(=O)C1=CC(O)=C(O)C(O)=C1	3188.0	Semi standard non polar	33892256
Theogallin,2TMS,isomer #8	C[Si](C)(C)OC1=CC(C(=O)OC2CC(O[Si](C)(C)C)(C(=O)O)CC(O)C2O)=CC(O)=C1O	3186.5	Semi standard non polar	33892256
Theogallin,2TMS,isomer #9	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2CC(O[Si](C)(C)C)(C(=O)O)CC(O)C2O)C=C1O	3116.7	Semi standard non polar	33892256
Theogallin,3TMS,isomer #1	C[Si](C)(C)OC(=O)C1(O[Si](C)(C)C)CC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O[Si](C)(C)C)C1	3081.3	Semi standard non polar	33892256
Theogallin,3TMS,isomer #10	C[Si](C)(C)OC1=CC(C(=O)OC2CC(O)(C(=O)O)CC(O[Si](C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C	2944.0	Semi standard non polar	33892256
Theogallin,3TMS,isomer #11	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2CC(O)(C(=O)O)CC(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O	2988.0	Semi standard non polar	33892256
Theogallin,3TMS,isomer #12	C[Si](C)(C)OC(=O)C1(O[Si](C)(C)C)CC(O)C(O[Si](C)(C)C)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1	3097.7	Semi standard non polar	33892256
Theogallin,3TMS,isomer #13	C[Si](C)(C)OC(=O)C1(O[Si](C)(C)C)CC(O)C(O)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C1	3029.0	Semi standard non polar	33892256
Theogallin,3TMS,isomer #14	C[Si](C)(C)OC(=O)C1(O[Si](C)(C)C)CC(O)C(O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C1	2939.1	Semi standard non polar	33892256
Theogallin,3TMS,isomer #15	C[Si](C)(C)OC1=CC(C(=O)OC2CC(O[Si](C)(C)C)(C(=O)O)CC(O)C2O[Si](C)(C)C)=CC(O)=C1O	3047.4	Semi standard non polar	33892256
Theogallin,3TMS,isomer #16	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2CC(O[Si](C)(C)C)(C(=O)O)CC(O)C2O[Si](C)(C)C)C=C1O	2987.1	Semi standard non polar	33892256
Theogallin,3TMS,isomer #17	C[Si](C)(C)OC1=CC(C(=O)OC2CC(O[Si](C)(C)C)(C(=O)O)CC(O)C2O)=CC(O[Si](C)(C)C)=C1O	3050.7	Semi standard non polar	33892256
Theogallin,3TMS,isomer #18	C[Si](C)(C)OC1=CC(C(=O)OC2CC(O[Si](C)(C)C)(C(=O)O)CC(O)C2O)=CC(O)=C1O[Si](C)(C)C	3003.4	Semi standard non polar	33892256
Theogallin,3TMS,isomer #19	C[Si](C)(C)OC(=O)C1(O)CC(O)C(O[Si](C)(C)C)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C1	2944.5	Semi standard non polar	33892256
Theogallin,3TMS,isomer #2	C[Si](C)(C)OC1=CC(C(=O)OC2CC(O[Si](C)(C)C)(C(=O)O)CC(O[Si](C)(C)C)C2O)=CC(O)=C1O	3019.6	Semi standard non polar	33892256
Theogallin,3TMS,isomer #20	C[Si](C)(C)OC(=O)C1(O)CC(O)C(O)C(OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C1	2954.8	Semi standard non polar	33892256
Theogallin,3TMS,isomer #21	C[Si](C)(C)OC(=O)C1(O)CC(O)C(O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1	2903.8	Semi standard non polar	33892256
Theogallin,3TMS,isomer #22	C[Si](C)(C)OC1=CC(C(=O)OC2CC(O)(C(=O)O)CC(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	3016.9	Semi standard non polar	33892256
Theogallin,3TMS,isomer #23	C[Si](C)(C)OC1=CC(C(=O)OC2CC(O)(C(=O)O)CC(O)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	2968.4	Semi standard non polar	33892256
Theogallin,3TMS,isomer #24	C[Si](C)(C)OC1=CC(C(=O)OC2CC(O)(C(=O)O)CC(O)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3028.9	Semi standard non polar	33892256
Theogallin,3TMS,isomer #25	C[Si](C)(C)OC(=O)C1(O)CC(O)C(O[Si](C)(C)C)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C1	2909.8	Semi standard non polar	33892256
Theogallin,3TMS,isomer #3	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2CC(O[Si](C)(C)C)(C(=O)O)CC(O[Si](C)(C)C)C2O)C=C1O	2970.3	Semi standard non polar	33892256
Theogallin,3TMS,isomer #4	C[Si](C)(C)OC1CC(O[Si](C)(C)C)(C(=O)O)CC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O[Si](C)(C)C	3143.4	Semi standard non polar	33892256
Theogallin,3TMS,isomer #5	C[Si](C)(C)OC(=O)C1(O)CC(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C1	2918.0	Semi standard non polar	33892256
Theogallin,3TMS,isomer #6	C[Si](C)(C)OC(=O)C1(O)CC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O)C(O[Si](C)(C)C)C1	2906.1	Semi standard non polar	33892256
Theogallin,3TMS,isomer #7	C[Si](C)(C)OC(=O)C1(O)CC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1	3057.6	Semi standard non polar	33892256
Theogallin,3TMS,isomer #8	C[Si](C)(C)OC1=CC(C(=O)OC2CC(O)(C(=O)O)CC(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O	3054.8	Semi standard non polar	33892256
Theogallin,3TMS,isomer #9	C[Si](C)(C)OC1=CC(C(=O)OC2CC(O)(C(=O)O)CC(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O	2987.7	Semi standard non polar	33892256
Theogallin,4TMS,isomer #1	C[Si](C)(C)OC(=O)C1(O[Si](C)(C)C)CC(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C1	2887.8	Semi standard non polar	33892256
Theogallin,4TMS,isomer #10	C[Si](C)(C)OC(=O)C1(O)CC(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1	2885.9	Semi standard non polar	33892256
Theogallin,4TMS,isomer #11	C[Si](C)(C)OC(=O)C1(O)CC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1	2872.3	Semi standard non polar	33892256
Theogallin,4TMS,isomer #12	C[Si](C)(C)OC1=CC(C(=O)OC2CC(O)(C(=O)O)CC(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	2950.6	Semi standard non polar	33892256
Theogallin,4TMS,isomer #13	C[Si](C)(C)OC1=CC(C(=O)OC2CC(O)(C(=O)O)CC(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	2919.4	Semi standard non polar	33892256
Theogallin,4TMS,isomer #14	C[Si](C)(C)OC1=CC(C(=O)OC2CC(O)(C(=O)O)CC(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	2931.8	Semi standard non polar	33892256
Theogallin,4TMS,isomer #15	C[Si](C)(C)OC(=O)C1(O[Si](C)(C)C)CC(O)C(O[Si](C)(C)C)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C1	2914.8	Semi standard non polar	33892256
Theogallin,4TMS,isomer #16	C[Si](C)(C)OC(=O)C1(O[Si](C)(C)C)CC(O)C(O[Si](C)(C)C)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C1	2887.5	Semi standard non polar	33892256
Theogallin,4TMS,isomer #17	C[Si](C)(C)OC(=O)C1(O[Si](C)(C)C)CC(O)C(O)C(OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C1	2883.9	Semi standard non polar	33892256
Theogallin,4TMS,isomer #18	C[Si](C)(C)OC(=O)C1(O[Si](C)(C)C)CC(O)C(O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1	2874.5	Semi standard non polar	33892256
Theogallin,4TMS,isomer #19	C[Si](C)(C)OC1=CC(C(=O)OC2CC(O[Si](C)(C)C)(C(=O)O)CC(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	2949.0	Semi standard non polar	33892256
Theogallin,4TMS,isomer #2	C[Si](C)(C)OC(=O)C1(O[Si](C)(C)C)CC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O)C(O[Si](C)(C)C)C1	2884.4	Semi standard non polar	33892256
Theogallin,4TMS,isomer #20	C[Si](C)(C)OC1=CC(C(=O)OC2CC(O[Si](C)(C)C)(C(=O)O)CC(O)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	2945.8	Semi standard non polar	33892256
Theogallin,4TMS,isomer #21	C[Si](C)(C)OC1=CC(C(=O)OC2CC(O[Si](C)(C)C)(C(=O)O)CC(O)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	2993.4	Semi standard non polar	33892256
Theogallin,4TMS,isomer #22	C[Si](C)(C)OC(=O)C1(O)CC(O)C(O[Si](C)(C)C)C(OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C1	2851.5	Semi standard non polar	33892256
Theogallin,4TMS,isomer #23	C[Si](C)(C)OC(=O)C1(O)CC(O)C(O[Si](C)(C)C)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1	2848.7	Semi standard non polar	33892256
Theogallin,4TMS,isomer #24	C[Si](C)(C)OC(=O)C1(O)CC(O)C(O)C(OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1	2870.6	Semi standard non polar	33892256
Theogallin,4TMS,isomer #25	C[Si](C)(C)OC1=CC(C(=O)OC2CC(O)(C(=O)O)CC(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	2953.5	Semi standard non polar	33892256
Theogallin,4TMS,isomer #3	C[Si](C)(C)OC(=O)C1(O[Si](C)(C)C)CC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1	3057.8	Semi standard non polar	33892256
Theogallin,4TMS,isomer #4	C[Si](C)(C)OC1=CC(C(=O)OC2CC(O[Si](C)(C)C)(C(=O)O)CC(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O	2988.9	Semi standard non polar	33892256
Theogallin,4TMS,isomer #5	C[Si](C)(C)OC1=CC(C(=O)OC2CC(O[Si](C)(C)C)(C(=O)O)CC(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O	2936.2	Semi standard non polar	33892256
Theogallin,4TMS,isomer #6	C[Si](C)(C)OC1=CC(C(=O)OC2CC(O[Si](C)(C)C)(C(=O)O)CC(O[Si](C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C	2938.3	Semi standard non polar	33892256
Theogallin,4TMS,isomer #7	C[Si](C)(C)OC1=C(O)C=C(C(=O)OC2CC(O[Si](C)(C)C)(C(=O)O)CC(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O	2938.4	Semi standard non polar	33892256
Theogallin,4TMS,isomer #8	C[Si](C)(C)OC(=O)C1(O)CC(OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C1	2865.5	Semi standard non polar	33892256
Theogallin,4TMS,isomer #9	C[Si](C)(C)OC(=O)C1(O)CC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C1	2859.7	Semi standard non polar	33892256
Theogallin,5TMS,isomer #1	C[Si](C)(C)OC(=O)C1(O[Si](C)(C)C)CC(OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C1	2888.5	Semi standard non polar	33892256
Theogallin,5TMS,isomer #10	C[Si](C)(C)OC(=O)C1(O)CC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1	2862.4	Semi standard non polar	33892256
Theogallin,5TMS,isomer #11	C[Si](C)(C)OC1=CC(C(=O)OC2CC(O)(C(=O)O)CC(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	2948.3	Semi standard non polar	33892256
Theogallin,5TMS,isomer #12	C[Si](C)(C)OC(=O)C1(O[Si](C)(C)C)CC(O)C(O[Si](C)(C)C)C(OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C1	2885.7	Semi standard non polar	33892256
Theogallin,5TMS,isomer #13	C[Si](C)(C)OC(=O)C1(O[Si](C)(C)C)CC(O)C(O[Si](C)(C)C)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1	2884.3	Semi standard non polar	33892256
Theogallin,5TMS,isomer #14	C[Si](C)(C)OC(=O)C1(O[Si](C)(C)C)CC(O)C(O)C(OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1	2887.0	Semi standard non polar	33892256
Theogallin,5TMS,isomer #15	C[Si](C)(C)OC1=CC(C(=O)OC2CC(O[Si](C)(C)C)(C(=O)O)CC(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	2967.9	Semi standard non polar	33892256
Theogallin,5TMS,isomer #16	C[Si](C)(C)OC(=O)C1(O)CC(O)C(O[Si](C)(C)C)C(OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1	2869.5	Semi standard non polar	33892256
Theogallin,5TMS,isomer #2	C[Si](C)(C)OC(=O)C1(O[Si](C)(C)C)CC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C1	2879.4	Semi standard non polar	33892256
Theogallin,5TMS,isomer #3	C[Si](C)(C)OC(=O)C1(O[Si](C)(C)C)CC(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1	2888.7	Semi standard non polar	33892256
Theogallin,5TMS,isomer #4	C[Si](C)(C)OC(=O)C1(O[Si](C)(C)C)CC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1	2891.2	Semi standard non polar	33892256
Theogallin,5TMS,isomer #5	C[Si](C)(C)OC1=CC(C(=O)OC2CC(O[Si](C)(C)C)(C(=O)O)CC(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	2930.2	Semi standard non polar	33892256
Theogallin,5TMS,isomer #6	C[Si](C)(C)OC1=CC(C(=O)OC2CC(O[Si](C)(C)C)(C(=O)O)CC(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	2935.4	Semi standard non polar	33892256
Theogallin,5TMS,isomer #7	C[Si](C)(C)OC1=CC(C(=O)OC2CC(O[Si](C)(C)C)(C(=O)O)CC(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	2954.0	Semi standard non polar	33892256
Theogallin,5TMS,isomer #8	C[Si](C)(C)OC(=O)C1(O)CC(OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C1	2882.7	Semi standard non polar	33892256
Theogallin,5TMS,isomer #9	C[Si](C)(C)OC(=O)C1(O)CC(OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1	2852.8	Semi standard non polar	33892256
Theogallin,6TMS,isomer #1	C[Si](C)(C)OC(=O)C1(O[Si](C)(C)C)CC(OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C1	2919.9	Semi standard non polar	33892256
Theogallin,6TMS,isomer #2	C[Si](C)(C)OC(=O)C1(O[Si](C)(C)C)CC(OC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1	2906.3	Semi standard non polar	33892256
Theogallin,6TMS,isomer #3	C[Si](C)(C)OC(=O)C1(O[Si](C)(C)C)CC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1	2912.7	Semi standard non polar	33892256
Theogallin,6TMS,isomer #4	C[Si](C)(C)OC1=CC(C(=O)OC2CC(O[Si](C)(C)C)(C(=O)O)CC(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	2949.7	Semi standard non polar	33892256
Theogallin,6TMS,isomer #5	C[Si](C)(C)OC(=O)C1(O)CC(OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1	2884.8	Semi standard non polar	33892256
Theogallin,6TMS,isomer #6	C[Si](C)(C)OC(=O)C1(O[Si](C)(C)C)CC(O)C(O[Si](C)(C)C)C(OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C1	2917.1	Semi standard non polar	33892256
Theogallin,7TMS,isomer #1	C[Si](C)(C)OC(=O)C1(O[Si](C)(C)C)CC(OC(=O)C2=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1	2943.4	Semi standard non polar	33892256
Theogallin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1CC(O)(C(=O)O)CC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O	3482.8	Semi standard non polar	33892256
Theogallin,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1(C(=O)O)CC(O)C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1	3539.0	Semi standard non polar	33892256
Theogallin,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2CC(O)(C(=O)O)CC(O)C2O)=CC(O)=C1O	3501.9	Semi standard non polar	33892256
Theogallin,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2CC(O)(C(=O)O)CC(O)C2O)C=C1O	3477.4	Semi standard non polar	33892256
Theogallin,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(O)CC(O)(C(=O)O)CC1OC(=O)C1=CC(O)=C(O)C(O)=C1	3493.3	Semi standard non polar	33892256
Theogallin,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C1(O)CC(O)C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1	3491.0	Semi standard non polar	33892256
Theogallin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1CC(O[Si](C)(C)C(C)(C)C)(C(=O)O)CC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O	3620.9	Semi standard non polar	33892256
Theogallin,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C1(O)CC(O)C(O)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C1	3598.2	Semi standard non polar	33892256
Theogallin,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2CC(O)(C(=O)O)CC(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	3582.3	Semi standard non polar	33892256
Theogallin,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2CC(O)(C(=O)O)CC(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	3609.2	Semi standard non polar	33892256
Theogallin,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2CC(O)(C(=O)O)CC(O)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	3552.1	Semi standard non polar	33892256
Theogallin,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)C1(O)CC(O)C(O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C1	3577.0	Semi standard non polar	33892256
Theogallin,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2CC(O)(C(=O)O)CC(O)C2O[Si](C)(C)C(C)(C)C)C=C1O	3561.3	Semi standard non polar	33892256
Theogallin,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC(=O)C1(O)CC(O)C(O[Si](C)(C)C(C)(C)C)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1	3613.0	Semi standard non polar	33892256
Theogallin,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1(O)CC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1	3599.8	Semi standard non polar	33892256
Theogallin,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2CC(O)(C(=O)O)CC(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O	3572.0	Semi standard non polar	33892256
Theogallin,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2CC(O)(C(=O)O)CC(O[Si](C)(C)C(C)(C)C)C2O)C=C1O	3562.7	Semi standard non polar	33892256
Theogallin,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1CC(O)(C(=O)O)CC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O[Si](C)(C)C(C)(C)C	3658.3	Semi standard non polar	33892256
Theogallin,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C1(O[Si](C)(C)C(C)(C)C)CC(O)C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1	3668.6	Semi standard non polar	33892256
Theogallin,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(O)CC(O[Si](C)(C)C(C)(C)C)(C(=O)O)CC1OC(=O)C1=CC(O)=C(O)C(O)=C1	3640.4	Semi standard non polar	33892256
Theogallin,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2CC(O[Si](C)(C)C(C)(C)C)(C(=O)O)CC(O)C2O)=CC(O)=C1O	3618.8	Semi standard non polar	33892256
Theogallin,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2CC(O[Si](C)(C)C(C)(C)C)(C(=O)O)CC(O)C2O)C=C1O	3590.7	Semi standard non polar	33892256
Theogallin,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1(O[Si](C)(C)C(C)(C)C)CC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1	3731.1	Semi standard non polar	33892256
Theogallin,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2CC(O)(C(=O)O)CC(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	3649.9	Semi standard non polar	33892256
Theogallin,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2CC(O)(C(=O)O)CC(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1O	3703.5	Semi standard non polar	33892256
Theogallin,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C1(O[Si](C)(C)C(C)(C)C)CC(O)C(O[Si](C)(C)C(C)(C)C)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1	3745.5	Semi standard non polar	33892256
Theogallin,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)C1(O[Si](C)(C)C(C)(C)C)CC(O)C(O)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C1	3703.4	Semi standard non polar	33892256
Theogallin,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)C1(O[Si](C)(C)C(C)(C)C)CC(O)C(O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C1	3714.6	Semi standard non polar	33892256
Theogallin,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2CC(O[Si](C)(C)C(C)(C)C)(C(=O)O)CC(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	3682.0	Semi standard non polar	33892256
Theogallin,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2CC(O[Si](C)(C)C(C)(C)C)(C(=O)O)CC(O)C2O[Si](C)(C)C(C)(C)C)C=C1O	3713.4	Semi standard non polar	33892256
Theogallin,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2CC(O[Si](C)(C)C(C)(C)C)(C(=O)O)CC(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	3706.6	Semi standard non polar	33892256
Theogallin,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2CC(O[Si](C)(C)C(C)(C)C)(C(=O)O)CC(O)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	3672.7	Semi standard non polar	33892256
Theogallin,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(=O)C1(O)CC(O)C(O[Si](C)(C)C(C)(C)C)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C1	3645.2	Semi standard non polar	33892256
Theogallin,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2CC(O[Si](C)(C)C(C)(C)C)(C(=O)O)CC(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O	3665.3	Semi standard non polar	33892256
Theogallin,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC(=O)C1(O)CC(O)C(O)C(OC(=O)C2=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C1	3694.6	Semi standard non polar	33892256
Theogallin,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC(=O)C1(O)CC(O)C(O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C1	3657.7	Semi standard non polar	33892256
Theogallin,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2CC(O)(C(=O)O)CC(O)C2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1O	3683.0	Semi standard non polar	33892256
Theogallin,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2CC(O)(C(=O)O)CC(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O[Si](C)(C)C(C)(C)C	3642.3	Semi standard non polar	33892256
Theogallin,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2CC(O)(C(=O)O)CC(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3672.5	Semi standard non polar	33892256
Theogallin,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC(=O)C1(O)CC(O)C(O[Si](C)(C)C(C)(C)C)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C1	3698.4	Semi standard non polar	33892256
Theogallin,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2CC(O[Si](C)(C)C(C)(C)C)(C(=O)O)CC(O[Si](C)(C)C(C)(C)C)C2O)C=C1O	3719.3	Semi standard non polar	33892256
Theogallin,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1CC(O[Si](C)(C)C(C)(C)C)(C(=O)O)CC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1O[Si](C)(C)C(C)(C)C	3755.0	Semi standard non polar	33892256
Theogallin,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C1(O)CC(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1	3635.2	Semi standard non polar	33892256
Theogallin,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C1(O)CC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1	3696.0	Semi standard non polar	33892256
Theogallin,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C1(O)CC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1	3710.6	Semi standard non polar	33892256
Theogallin,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2CC(O)(C(=O)O)CC(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	3700.6	Semi standard non polar	33892256
Theogallin,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2CC(O)(C(=O)O)CC(O[Si](C)(C)C(C)(C)C)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	3688.8	Semi standard non polar	33892256
Theogallin,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1(O[Si](C)(C)C(C)(C)C)CC(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1	3787.4	Semi standard non polar	33892256
Theogallin,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C1(O)CC(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1	3775.1	Semi standard non polar	33892256
Theogallin,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C1(O)CC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1	3838.1	Semi standard non polar	33892256
Theogallin,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2CC(O)(C(=O)O)CC(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1O	3826.1	Semi standard non polar	33892256
Theogallin,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2CC(O)(C(=O)O)CC(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O[Si](C)(C)C(C)(C)C	3789.8	Semi standard non polar	33892256
Theogallin,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2CC(O)(C(=O)O)CC(O[Si](C)(C)C(C)(C)C)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3784.2	Semi standard non polar	33892256
Theogallin,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)C1(O[Si](C)(C)C(C)(C)C)CC(O)C(O[Si](C)(C)C(C)(C)C)C(OC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C1	3785.4	Semi standard non polar	33892256
Theogallin,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC(=O)C1(O[Si](C)(C)C(C)(C)C)CC(O)C(O[Si](C)(C)C(C)(C)C)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C1	3850.5	Semi standard non polar	33892256
Theogallin,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)C1(O[Si](C)(C)C(C)(C)C)CC(O)C(O)C(OC(=O)C2=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C1	3813.4	Semi standard non polar	33892256
Theogallin,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(=O)C1(O[Si](C)(C)C(C)(C)C)CC(O)C(O)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C1	3791.3	Semi standard non polar	33892256
Theogallin,4TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2CC(O[Si](C)(C)C(C)(C)C)(C(=O)O)CC(O)C2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1O	3834.7	Semi standard non polar	33892256
Theogallin,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1(O[Si](C)(C)C(C)(C)C)CC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1	3849.9	Semi standard non polar	33892256
Theogallin,4TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2CC(O[Si](C)(C)C(C)(C)C)(C(=O)O)CC(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O[Si](C)(C)C(C)(C)C	3810.1	Semi standard non polar	33892256
Theogallin,4TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2CC(O[Si](C)(C)C(C)(C)C)(C(=O)O)CC(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3816.1	Semi standard non polar	33892256
Theogallin,4TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC(=O)C1(O)CC(O)C(O[Si](C)(C)C(C)(C)C)C(OC(=O)C2=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C1	3800.7	Semi standard non polar	33892256
Theogallin,4TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC(=O)C1(O)CC(O)C(O[Si](C)(C)C(C)(C)C)C(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C1	3767.9	Semi standard non polar	33892256
Theogallin,4TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC(=O)C1(O)CC(O)C(O)C(OC(=O)C2=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C1	3771.6	Semi standard non polar	33892256
Theogallin,4TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2CC(O)(C(=O)O)CC(O)C2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3795.5	Semi standard non polar	33892256
Theogallin,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1(O[Si](C)(C)C(C)(C)C)CC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1	3842.7	Semi standard non polar	33892256
Theogallin,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2CC(O[Si](C)(C)C(C)(C)C)(C(=O)O)CC(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	3800.5	Semi standard non polar	33892256
Theogallin,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2CC(O[Si](C)(C)C(C)(C)C)(C(=O)O)CC(O[Si](C)(C)C(C)(C)C)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	3837.6	Semi standard non polar	33892256
Theogallin,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OC2CC(O[Si](C)(C)C(C)(C)C)(C(=O)O)CC(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	3808.0	Semi standard non polar	33892256
Theogallin,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OC2CC(O[Si](C)(C)C(C)(C)C)(C(=O)O)CC(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1O	3867.9	Semi standard non polar	33892256
Theogallin,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C1(O)CC(OC(=O)C2=CC(O[Si](C)(C)C(C)(C)C)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1	3812.6	Semi standard non polar	33892256
Theogallin,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C1(O)CC(OC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1	3777.7	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 - Theogallin GC-MS (Non-derivatized) - 70eV, Positive	splash10-004l-9632000000-410085c83eaedc01151f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Theogallin GC-MS (4 TMS) - 70eV, Positive	splash10-014i-2584098000-f7e3960fccea49abdcc7	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Theogallin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Theogallin 10V, Positive-QTOF	splash10-002b-0948000000-302a47e7c141e06d939f	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theogallin 20V, Positive-QTOF	splash10-0fb9-0923000000-91c4a9429fe5d3d9ee59	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theogallin 40V, Positive-QTOF	splash10-0ufr-2900000000-56b7ca9770a4ed63d781	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theogallin 10V, Negative-QTOF	splash10-0007-0598000000-706ccc6330d90adb9f0e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theogallin 20V, Negative-QTOF	splash10-00os-1962000000-e848bded276375d46a97	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theogallin 40V, Negative-QTOF	splash10-016s-0900000000-21d166ed560258ee9877	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theogallin 10V, Positive-QTOF	splash10-0f9t-0859000000-f10936b074440e53dfc5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theogallin 20V, Positive-QTOF	splash10-0ug0-0943000000-979ac63173a2043b4f66	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theogallin 40V, Positive-QTOF	splash10-0ufr-4930000000-b0b9c9e3e38508d317b7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theogallin 10V, Negative-QTOF	splash10-0006-0409000000-d793bfc5e8e83e3766a9	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theogallin 20V, Negative-QTOF	splash10-0g0f-1911000000-f76d76285b060a12053a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Theogallin 40V, Negative-QTOF	splash10-004i-2900000000-292e66b79a4a2519836f	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Asthma	33739820	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Asthma	33739820	details

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

FDB018832

KNApSAcK ID

C00002676

Chemspider ID

3684404

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Theogallin

METLIN ID

Not Available

PubChem Compound

4486613

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1875841

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Theogallin (HMDB0039287)

MOL for HMDB0039287 (Theogallin)

3D MOL for HMDB0039287 (Theogallin)

3D SDF for HMDB0039287 (Theogallin)

3D-SDF for HMDB0039287 (Theogallin)

PDB for HMDB0039287 (Theogallin)

3D PDB for HMDB0039287 (Theogallin)

SMILES for HMDB0039287 (Theogallin)

INCHI for HMDB0039287 (Theogallin)

Structure for HMDB0039287 (Theogallin)

3D Structure for HMDB0039287 (Theogallin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra