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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (2) Show 2 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:49:44 UTC

Update Date

2022-03-07 02:53:58 UTC

HMDB ID

HMDB0034051

Secondary Accession Numbers

HMDB34051

Metabolite Identification

Common Name

6-Galloylglucose

Description

6-Galloylglucose belongs to the class of organic compounds known as pyrimidones. Pyrimidones are compounds that contain a pyrimidine ring, which bears a ketone. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. Based on a literature review very few articles have been published on 6-Galloylglucose.

Structure

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

HMDB0034051
     RDKit          3D
6-Galloylglucose
 39 40  0  0  0  0  0  0  0  0999 V2000
    0.3817   -1.1990   -0.4702 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0312   -0.1298   -0.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3423    1.0380   -0.6309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0004    1.3286   -0.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8481    1.1752    0.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1454    1.5160    0.1207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1771    0.8374    0.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3444    1.2667   -0.0687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1414   -0.6640    0.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8746   -1.1288   -0.5339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7191   -1.1304    0.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5200   -2.4210    0.9118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8858   -0.1175    1.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6385    0.0471    2.4465 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5050   -0.1596   -0.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2682    0.9797   -0.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6692    0.9297   -0.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3816    2.1338   -0.5236 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3264   -0.2728   -0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7098   -0.3582   -0.2970 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5369   -1.4229   -0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1711   -2.6504   -0.1902 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1606   -1.3639   -0.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0608    2.4153   -1.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5171    0.7948   -1.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4897    1.9735    1.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4163    1.2056    1.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5697    2.1823    0.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5439   -1.1245    1.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1059   -0.3481   -1.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3519   -1.0914   -0.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7891   -3.0332    0.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9477   -0.5374    1.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0270    0.5182    3.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7673    1.9293   -0.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3692    2.2043   -0.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3103    0.4453   -0.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6286   -3.5036   -0.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5545   -2.2645   -0.3141 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
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
  2 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 13  5  1  0
 23 15  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  7 27  1  0
  8 28  1  0
  9 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 16 35  1  0
 18 36  1  0
 20 37  1  0
 22 38  1  0
 23 39  1  0
M  END


  Mrv0541 09121200472D          

 24 25  0  0  0  0            999 V2000
   -3.7277    0.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0132   -0.1255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0132   -0.9505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2987    0.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5843   -0.1255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8698    0.2870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1553   -0.1255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5592    0.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2736   -0.1255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9881    0.2870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2736   -0.9505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9881   -1.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9881   -2.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2736   -2.6005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5592   -2.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5592   -1.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1553   -0.9505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5592    1.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1553    1.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1553    2.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5592    2.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2736    2.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2736    1.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2274    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034051

> <DATABASE_NAME>
hmdb

> <SMILES>
Br.CN(C)CCOC1=C(C2=CC=CC=C2)C(=O)N2C=CN=CC2=N1

> <INCHI_IDENTIFIER>
InChI=1S/C17H18N4O2.BrH/c1-20(2)10-11-23-16-15(13-6-4-3-5-7-13)17(22)21-9-8-18-12-14(21)19-16;/h3-9,12H,10-11H2,1-2H3;1H

> <INCHI_KEY>
NADLOUKASJSMIH-UHFFFAOYSA-N

> <FORMULA>
C17H19BrN4O2

> <MOLECULAR_WEIGHT>
391.262

> <EXACT_MASS>
390.069138519

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
33.14405220479052

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[2-(dimethylamino)ethoxy]-3-phenyl-4H-pyrazino[1,2-a]pyrimidin-4-one hydrobromide

> <JCHEM_LOGP>
2.1628815253333347

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.720024046170213

> <JCHEM_POLAR_SURFACE_AREA>
57.5

> <JCHEM_REFRACTIVITY>
97.96600000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-[2-(dimethylamino)ethoxy]-3-phenylpyrazino[1,2-a]pyrimidin-4-one hydrobromide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034051
     RDKit          3D
6-Galloylglucose
 39 40  0  0  0  0  0  0  0  0999 V2000
    0.3817   -1.1990   -0.4702 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0312   -0.1298   -0.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3423    1.0380   -0.6309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0004    1.3286   -0.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8481    1.1752    0.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1454    1.5160    0.1207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1771    0.8374    0.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3444    1.2667   -0.0687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1414   -0.6640    0.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8746   -1.1288   -0.5339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7191   -1.1304    0.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5200   -2.4210    0.9118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8858   -0.1175    1.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6385    0.0471    2.4465 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5050   -0.1596   -0.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2682    0.9797   -0.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6692    0.9297   -0.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3816    2.1338   -0.5236 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3264   -0.2728   -0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7098   -0.3582   -0.2970 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5369   -1.4229   -0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1711   -2.6504   -0.1902 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1606   -1.3639   -0.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0608    2.4153   -1.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5171    0.7948   -1.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4897    1.9735    1.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4163    1.2056    1.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5697    2.1823    0.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5439   -1.1245    1.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1059   -0.3481   -1.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3519   -1.0914   -0.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7891   -3.0332    0.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9477   -0.5374    1.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0270    0.5182    3.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7673    1.9293   -0.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3692    2.2043   -0.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3103    0.4453   -0.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6286   -3.5036   -0.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5545   -2.2645   -0.3141 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
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
  2 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 13  5  1  0
 23 15  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  7 27  1  0
  8 28  1  0
  9 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 16 35  1  0
 18 36  1  0
 20 37  1  0
 22 38  1  0
 23 39  1  0
M  END

HEADER    PROTEIN                                 12-SEP-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-12         0                                  
HETATM    1  C   UNK     0      -6.958   0.536   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -5.625  -0.234   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -5.625  -1.774   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.291   0.536   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.957  -0.234   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.624   0.536   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.290  -0.234   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.044   0.536   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.377  -0.234   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.711   0.536   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0       2.377  -1.774   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       3.711  -2.544   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.711  -4.084   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       2.377  -4.854   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       1.044  -4.084   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.044  -2.544   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      -0.290  -1.774   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       1.044   2.076   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.290   2.846   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.290   4.386   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.044   5.156   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.377   4.386   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.377   2.846   0.000  0.00  0.00           C+0
HETATM   24 Br   UNK     0       7.891   0.000   0.000  0.00  0.00          Br+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   17                                                  
CONECT    8    7    9   18                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11   17                                                  
CONECT   17   16    7                                                       
CONECT   18    8   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

COMPND    HMDB0034051
HETATM    1  O1  UNL     1       0.382  -1.199  -0.470  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.031  -0.130  -0.522  1.00  0.00           C  
HETATM    3  O2  UNL     1       0.342   1.038  -0.631  1.00  0.00           O  
HETATM    4  C2  UNL     1      -1.000   1.329  -0.680  1.00  0.00           C  
HETATM    5  C3  UNL     1      -1.848   1.175   0.530  1.00  0.00           C  
HETATM    6  O3  UNL     1      -3.145   1.516   0.121  1.00  0.00           O  
HETATM    7  C4  UNL     1      -4.177   0.837   0.656  1.00  0.00           C  
HETATM    8  O4  UNL     1      -5.344   1.267  -0.069  1.00  0.00           O  
HETATM    9  C5  UNL     1      -4.141  -0.664   0.569  1.00  0.00           C  
HETATM   10  O5  UNL     1      -4.875  -1.129  -0.534  1.00  0.00           O  
HETATM   11  C6  UNL     1      -2.719  -1.130   0.450  1.00  0.00           C  
HETATM   12  O6  UNL     1      -2.520  -2.421   0.912  1.00  0.00           O  
HETATM   13  C7  UNL     1      -1.886  -0.117   1.231  1.00  0.00           C  
HETATM   14  O7  UNL     1      -2.639   0.047   2.447  1.00  0.00           O  
HETATM   15  C8  UNL     1       2.505  -0.160  -0.466  1.00  0.00           C  
HETATM   16  C9  UNL     1       3.268   0.980  -0.519  1.00  0.00           C  
HETATM   17  C10 UNL     1       4.669   0.930  -0.464  1.00  0.00           C  
HETATM   18  O8  UNL     1       5.382   2.134  -0.524  1.00  0.00           O  
HETATM   19  C11 UNL     1       5.326  -0.273  -0.354  1.00  0.00           C  
HETATM   20  O9  UNL     1       6.710  -0.358  -0.297  1.00  0.00           O  
HETATM   21  C12 UNL     1       4.537  -1.423  -0.301  1.00  0.00           C  
HETATM   22  O10 UNL     1       5.171  -2.650  -0.190  1.00  0.00           O  
HETATM   23  C13 UNL     1       3.161  -1.364  -0.356  1.00  0.00           C  
HETATM   24  H1  UNL     1      -1.061   2.415  -1.041  1.00  0.00           H  
HETATM   25  H2  UNL     1      -1.517   0.795  -1.549  1.00  0.00           H  
HETATM   26  H3  UNL     1      -1.490   1.974   1.281  1.00  0.00           H  
HETATM   27  H4  UNL     1      -4.416   1.206   1.699  1.00  0.00           H  
HETATM   28  H5  UNL     1      -5.570   2.182   0.157  1.00  0.00           H  
HETATM   29  H6  UNL     1      -4.544  -1.124   1.506  1.00  0.00           H  
HETATM   30  H7  UNL     1      -5.106  -0.348  -1.090  1.00  0.00           H  
HETATM   31  H8  UNL     1      -2.352  -1.091  -0.607  1.00  0.00           H  
HETATM   32  H9  UNL     1      -2.789  -3.033   0.160  1.00  0.00           H  
HETATM   33  H10 UNL     1      -0.948  -0.537   1.589  1.00  0.00           H  
HETATM   34  H11 UNL     1      -2.027   0.518   3.046  1.00  0.00           H  
HETATM   35  H12 UNL     1       2.767   1.929  -0.605  1.00  0.00           H  
HETATM   36  H13 UNL     1       6.369   2.204  -0.492  1.00  0.00           H  
HETATM   37  H14 UNL     1       7.310   0.445  -0.332  1.00  0.00           H  
HETATM   38  H15 UNL     1       4.629  -3.504  -0.149  1.00  0.00           H  
HETATM   39  H16 UNL     1       2.555  -2.264  -0.314  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   15
CONECT    3    4
CONECT    4    5   24   25
CONECT    5    6   13   26
CONECT    6    7
CONECT    7    8    9   27
CONECT    8   28
CONECT    9   10   11   29
CONECT   10   30
CONECT   11   12   13   31
CONECT   12   32
CONECT   13   14   33
CONECT   14   34
CONECT   15   16   16   23
CONECT   16   17   35
CONECT   17   18   19   19
CONECT   18   36
CONECT   19   20   21
CONECT   20   37
CONECT   21   22   23   23
CONECT   22   38
CONECT   23   39
END

HMDB0034051
     RDKit          3D
6-Galloylglucose
 39 40  0  0  0  0  0  0  0  0999 V2000
    0.3817   -1.1990   -0.4702 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0312   -0.1298   -0.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3423    1.0380   -0.6309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0004    1.3286   -0.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8481    1.1752    0.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1454    1.5160    0.1207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1771    0.8374    0.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3444    1.2667   -0.0687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1414   -0.6640    0.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8746   -1.1288   -0.5339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7191   -1.1304    0.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5200   -2.4210    0.9118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8858   -0.1175    1.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6385    0.0471    2.4465 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5050   -0.1596   -0.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2682    0.9797   -0.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6692    0.9297   -0.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3816    2.1338   -0.5236 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3264   -0.2728   -0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7098   -0.3582   -0.2970 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5369   -1.4229   -0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1711   -2.6504   -0.1902 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1606   -1.3639   -0.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0608    2.4153   -1.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5171    0.7948   -1.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4897    1.9735    1.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4163    1.2056    1.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5697    2.1823    0.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5439   -1.1245    1.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1059   -0.3481   -1.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3519   -1.0914   -0.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7891   -3.0332    0.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9477   -0.5374    1.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0270    0.5182    3.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7673    1.9293   -0.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3692    2.2043   -0.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3103    0.4453   -0.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6286   -3.5036   -0.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5545   -2.2645   -0.3141 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
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
  2 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 13  5  1  0
 23 15  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  7 27  1  0
  8 28  1  0
  9 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 16 35  1  0
 18 36  1  0
 20 37  1  0
 22 38  1  0
 23 39  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Methyl 6-O-digalloyl-b-D-glucopyranoside	HMDB

Chemical Formula

C₁₃H₁₆O₁₀

Average Molecular Weight

332.2601

Monoisotopic Molecular Weight

332.074346732

IUPAC Name

2-[2-(dimethylamino)ethoxy]-3-phenyl-4H-pyrazino[1,2-a]pyrimidin-4-one hydrobromide

Traditional Name

2-[2-(dimethylamino)ethoxy]-3-phenylpyrazino[1,2-a]pyrimidin-4-one hydrobromide

CAS Registry Number

34781-46-9

SMILES

OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C13H16O10/c14-5-1-4(2-6(15)8(5)16)12(20)22-3-7-9(17)10(18)11(19)13(21)23-7/h1-2,7,9-11,13-19,21H,3H2

InChI Key

VGVDLJNNDOFWKT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrimidones. Pyrimidones are compounds that contain a pyrimidine ring, which bears a ketone. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazines

Sub Class

Pyrimidines and pyrimidine derivatives

Direct Parent

Pyrimidones

Alternative Parents

Substituents

Alkyl aryl ether
Pyrimidone
Monocyclic benzene moiety
Pyrazine
Benzenoid
Heteroaromatic compound
Vinylogous ester
Lactam
Tertiary amine
Tertiary aliphatic amine
Ether
Azacycle
Amine
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Hydrobromide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0034051)
Cytoplasm (HMDB: HMDB0034051)

Green vegetables (FooDB: FOOD00872)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	166 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	19.4 g/L	ALOGPS
logP	2.16	ChemAxon
pKa (Strongest Basic)	8.72	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	57.5 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	97.97 m³·mol⁻¹	ChemAxon
Polarizability	33.14 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	176.358	31661259
DarkChem	[M-H]-	170.972	31661259
DeepCCS	[M+H]+	176.522	30932474
DeepCCS	[M-H]-	174.164	30932474
DeepCCS	[M-2H]-	207.825	30932474
DeepCCS	[M+Na]+	183.44	30932474
AllCCS	[M+H]+	175.5	32859911
AllCCS	[M+H-H2O]+	172.4	32859911
AllCCS	[M+NH4]+	178.4	32859911
AllCCS	[M+Na]+	179.3	32859911
AllCCS	[M-H]-	170.9	32859911
AllCCS	[M+Na-2H]-	170.7	32859911
AllCCS	[M+HCOO]-	170.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6-Galloylglucose	OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O	5145.0	Standard polar	33892256
6-Galloylglucose	OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O	3364.7	Standard non polar	33892256
6-Galloylglucose	OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O	3037.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6-Galloylglucose,1TMS,isomer #1	C[Si](C)(C)OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O	3259.7	Semi standard non polar	33892256
6-Galloylglucose,1TMS,isomer #2	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(O)C(O)C2O)=CC(O)=C1O	3242.2	Semi standard non polar	33892256
6-Galloylglucose,1TMS,isomer #3	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(O)C(O)C(O)C2O)C=C1O	3233.1	Semi standard non polar	33892256
6-Galloylglucose,1TMS,isomer #4	C[Si](C)(C)OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(O)C(O)C1O	3242.2	Semi standard non polar	33892256
6-Galloylglucose,1TMS,isomer #5	C[Si](C)(C)OC1C(O)C(O)OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C1O	3268.4	Semi standard non polar	33892256
6-Galloylglucose,1TMS,isomer #6	C[Si](C)(C)OC1C(O)OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O	3267.3	Semi standard non polar	33892256
6-Galloylglucose,2TMS,isomer #1	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C)C(O)C(O)C2O)=CC(O)=C1O	3153.3	Semi standard non polar	33892256
6-Galloylglucose,2TMS,isomer #10	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	3103.6	Semi standard non polar	33892256
6-Galloylglucose,2TMS,isomer #11	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(O)C(O[Si](C)(C)C)C(O)C2O)C=C1O	3093.2	Semi standard non polar	33892256
6-Galloylglucose,2TMS,isomer #12	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(O)C(O)C(O[Si](C)(C)C)C2O)C=C1O	3100.6	Semi standard non polar	33892256
6-Galloylglucose,2TMS,isomer #13	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(O)C(O)C(O)C2O[Si](C)(C)C)C=C1O	3075.0	Semi standard non polar	33892256
6-Galloylglucose,2TMS,isomer #14	C[Si](C)(C)OC1C(O)OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C)C1O	3166.9	Semi standard non polar	33892256
6-Galloylglucose,2TMS,isomer #15	C[Si](C)(C)OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(O)C(O)C1O[Si](C)(C)C	3191.0	Semi standard non polar	33892256
6-Galloylglucose,2TMS,isomer #16	C[Si](C)(C)OC1C(O)OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O[Si](C)(C)C	3161.3	Semi standard non polar	33892256
6-Galloylglucose,2TMS,isomer #2	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(O[Si](C)(C)C)C(O)C(O)C2O)C=C1O	3101.7	Semi standard non polar	33892256
6-Galloylglucose,2TMS,isomer #3	C[Si](C)(C)OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C)C(O)C1O	3172.5	Semi standard non polar	33892256
6-Galloylglucose,2TMS,isomer #4	C[Si](C)(C)OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O[Si](C)(C)C)C1O	3168.7	Semi standard non polar	33892256
6-Galloylglucose,2TMS,isomer #5	C[Si](C)(C)OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O[Si](C)(C)C	3195.6	Semi standard non polar	33892256
6-Galloylglucose,2TMS,isomer #6	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O	3126.1	Semi standard non polar	33892256
6-Galloylglucose,2TMS,isomer #7	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	3114.3	Semi standard non polar	33892256
6-Galloylglucose,2TMS,isomer #8	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	3126.1	Semi standard non polar	33892256
6-Galloylglucose,2TMS,isomer #9	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	3168.4	Semi standard non polar	33892256
6-Galloylglucose,3TMS,isomer #1	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O	3014.9	Semi standard non polar	33892256
6-Galloylglucose,3TMS,isomer #10	C[Si](C)(C)OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3104.2	Semi standard non polar	33892256
6-Galloylglucose,3TMS,isomer #11	C[Si](C)(C)OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3108.9	Semi standard non polar	33892256
6-Galloylglucose,3TMS,isomer #12	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	2982.7	Semi standard non polar	33892256
6-Galloylglucose,3TMS,isomer #13	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	3002.5	Semi standard non polar	33892256
6-Galloylglucose,3TMS,isomer #14	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(O[Si](C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	3005.7	Semi standard non polar	33892256
6-Galloylglucose,3TMS,isomer #15	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	2980.4	Semi standard non polar	33892256
6-Galloylglucose,3TMS,isomer #16	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O	3014.0	Semi standard non polar	33892256
6-Galloylglucose,3TMS,isomer #17	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(O)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O	3000.8	Semi standard non polar	33892256
6-Galloylglucose,3TMS,isomer #18	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C	2976.2	Semi standard non polar	33892256
6-Galloylglucose,3TMS,isomer #19	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(O)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	3011.7	Semi standard non polar	33892256
6-Galloylglucose,3TMS,isomer #2	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	2976.0	Semi standard non polar	33892256
6-Galloylglucose,3TMS,isomer #20	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	2972.9	Semi standard non polar	33892256
6-Galloylglucose,3TMS,isomer #21	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	3024.3	Semi standard non polar	33892256
6-Galloylglucose,3TMS,isomer #22	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1O	2970.7	Semi standard non polar	33892256
6-Galloylglucose,3TMS,isomer #23	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1O	2985.8	Semi standard non polar	33892256
6-Galloylglucose,3TMS,isomer #24	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O	2968.6	Semi standard non polar	33892256
6-Galloylglucose,3TMS,isomer #25	C[Si](C)(C)OC1C(O)OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3108.6	Semi standard non polar	33892256
6-Galloylglucose,3TMS,isomer #3	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	3006.1	Semi standard non polar	33892256
6-Galloylglucose,3TMS,isomer #4	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	3031.0	Semi standard non polar	33892256
6-Galloylglucose,3TMS,isomer #5	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C)C(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	2990.1	Semi standard non polar	33892256
6-Galloylglucose,3TMS,isomer #6	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C=C1O	2971.4	Semi standard non polar	33892256
6-Galloylglucose,3TMS,isomer #7	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C=C1O	2998.1	Semi standard non polar	33892256
6-Galloylglucose,3TMS,isomer #8	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C=C1O	2976.4	Semi standard non polar	33892256
6-Galloylglucose,3TMS,isomer #9	C[Si](C)(C)OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3094.2	Semi standard non polar	33892256
6-Galloylglucose,4TMS,isomer #1	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O)=C1O	2968.9	Semi standard non polar	33892256
6-Galloylglucose,4TMS,isomer #10	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C)C(O)C(O)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	2959.7	Semi standard non polar	33892256
6-Galloylglucose,4TMS,isomer #11	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1O	2953.7	Semi standard non polar	33892256
6-Galloylglucose,4TMS,isomer #12	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1O	2956.1	Semi standard non polar	33892256
6-Galloylglucose,4TMS,isomer #13	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O	2960.0	Semi standard non polar	33892256
6-Galloylglucose,4TMS,isomer #14	C[Si](C)(C)OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3091.7	Semi standard non polar	33892256
6-Galloylglucose,4TMS,isomer #15	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O	2999.6	Semi standard non polar	33892256
6-Galloylglucose,4TMS,isomer #16	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O	2978.5	Semi standard non polar	33892256
6-Galloylglucose,4TMS,isomer #17	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C	2954.7	Semi standard non polar	33892256
6-Galloylglucose,4TMS,isomer #18	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	2971.7	Semi standard non polar	33892256
6-Galloylglucose,4TMS,isomer #19	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	2948.4	Semi standard non polar	33892256
6-Galloylglucose,4TMS,isomer #2	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O)=C1O	2975.7	Semi standard non polar	33892256
6-Galloylglucose,4TMS,isomer #20	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(O[Si](C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	2965.7	Semi standard non polar	33892256
6-Galloylglucose,4TMS,isomer #21	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	2961.7	Semi standard non polar	33892256
6-Galloylglucose,4TMS,isomer #22	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	2931.4	Semi standard non polar	33892256
6-Galloylglucose,4TMS,isomer #23	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(O)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	2959.6	Semi standard non polar	33892256
6-Galloylglucose,4TMS,isomer #24	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(O)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	2954.3	Semi standard non polar	33892256
6-Galloylglucose,4TMS,isomer #25	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O	2967.1	Semi standard non polar	33892256
6-Galloylglucose,4TMS,isomer #3	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C)=C1O	2963.9	Semi standard non polar	33892256
6-Galloylglucose,4TMS,isomer #4	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC(O)=C1O[Si](C)(C)C	2938.7	Semi standard non polar	33892256
6-Galloylglucose,4TMS,isomer #5	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O	2960.7	Semi standard non polar	33892256
6-Galloylglucose,4TMS,isomer #6	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O	2986.3	Semi standard non polar	33892256
6-Galloylglucose,4TMS,isomer #7	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C	2954.4	Semi standard non polar	33892256
6-Galloylglucose,4TMS,isomer #8	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	2987.5	Semi standard non polar	33892256
6-Galloylglucose,4TMS,isomer #9	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	2954.6	Semi standard non polar	33892256
6-Galloylglucose,5TMS,isomer #1	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O	2961.7	Semi standard non polar	33892256
6-Galloylglucose,5TMS,isomer #10	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	2953.2	Semi standard non polar	33892256
6-Galloylglucose,5TMS,isomer #11	C[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O	2947.5	Semi standard non polar	33892256
6-Galloylglucose,5TMS,isomer #12	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	2988.9	Semi standard non polar	33892256
6-Galloylglucose,5TMS,isomer #13	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	2965.6	Semi standard non polar	33892256
6-Galloylglucose,5TMS,isomer #14	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	2980.7	Semi standard non polar	33892256
6-Galloylglucose,5TMS,isomer #15	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	2961.1	Semi standard non polar	33892256
6-Galloylglucose,5TMS,isomer #16	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	2941.6	Semi standard non polar	33892256
6-Galloylglucose,5TMS,isomer #2	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O	2978.9	Semi standard non polar	33892256
6-Galloylglucose,5TMS,isomer #3	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C	2955.9	Semi standard non polar	33892256
6-Galloylglucose,5TMS,isomer #4	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	2970.9	Semi standard non polar	33892256
6-Galloylglucose,5TMS,isomer #5	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	2949.8	Semi standard non polar	33892256
6-Galloylglucose,5TMS,isomer #6	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	2947.2	Semi standard non polar	33892256
6-Galloylglucose,5TMS,isomer #7	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	2983.2	Semi standard non polar	33892256
6-Galloylglucose,5TMS,isomer #8	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	2961.6	Semi standard non polar	33892256
6-Galloylglucose,5TMS,isomer #9	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	2955.2	Semi standard non polar	33892256
6-Galloylglucose,6TMS,isomer #1	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O	2974.5	Semi standard non polar	33892256
6-Galloylglucose,6TMS,isomer #2	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O)=C1O[Si](C)(C)C	2965.4	Semi standard non polar	33892256
6-Galloylglucose,6TMS,isomer #3	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	2971.7	Semi standard non polar	33892256
6-Galloylglucose,6TMS,isomer #4	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	2960.6	Semi standard non polar	33892256
6-Galloylglucose,6TMS,isomer #5	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	2990.2	Semi standard non polar	33892256
6-Galloylglucose,6TMS,isomer #6	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	2978.8	Semi standard non polar	33892256
6-Galloylglucose,7TMS,isomer #1	C[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1O[Si](C)(C)C	2979.7	Semi standard non polar	33892256
6-Galloylglucose,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O	3534.7	Semi standard non polar	33892256
6-Galloylglucose,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(O)C(O)C2O)=CC(O)=C1O	3508.1	Semi standard non polar	33892256
6-Galloylglucose,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(O)C(O)C(O)C2O)C=C1O	3497.7	Semi standard non polar	33892256
6-Galloylglucose,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(O)C(O)C1O	3505.1	Semi standard non polar	33892256
6-Galloylglucose,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(O)C(O)OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C1O	3530.1	Semi standard non polar	33892256
6-Galloylglucose,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(O)OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O	3527.6	Semi standard non polar	33892256
6-Galloylglucose,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=CC(O)=C1O	3629.5	Semi standard non polar	33892256
6-Galloylglucose,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	3571.6	Semi standard non polar	33892256
6-Galloylglucose,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1O	3608.7	Semi standard non polar	33892256
6-Galloylglucose,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1O	3618.3	Semi standard non polar	33892256
6-Galloylglucose,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1O	3597.4	Semi standard non polar	33892256
6-Galloylglucose,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1C(O)OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C1O	3641.9	Semi standard non polar	33892256
6-Galloylglucose,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1C(COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(O)C(O)C1O[Si](C)(C)C(C)(C)C	3658.1	Semi standard non polar	33892256
6-Galloylglucose,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1C(O)OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O[Si](C)(C)C(C)(C)C	3644.9	Semi standard non polar	33892256
6-Galloylglucose,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C=C1O	3610.5	Semi standard non polar	33892256
6-Galloylglucose,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3662.6	Semi standard non polar	33892256
6-Galloylglucose,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3657.6	Semi standard non polar	33892256
6-Galloylglucose,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3669.8	Semi standard non polar	33892256
6-Galloylglucose,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(O)=C1O	3608.4	Semi standard non polar	33892256
6-Galloylglucose,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O	3607.6	Semi standard non polar	33892256
6-Galloylglucose,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	3608.6	Semi standard non polar	33892256
6-Galloylglucose,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(O)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	3629.2	Semi standard non polar	33892256
6-Galloylglucose,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(O)=C1O	3705.7	Semi standard non polar	33892256
6-Galloylglucose,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3748.4	Semi standard non polar	33892256
6-Galloylglucose,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3750.5	Semi standard non polar	33892256
6-Galloylglucose,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O	3692.2	Semi standard non polar	33892256
6-Galloylglucose,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	3700.6	Semi standard non polar	33892256
6-Galloylglucose,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	3752.7	Semi standard non polar	33892256
6-Galloylglucose,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	3718.5	Semi standard non polar	33892256
6-Galloylglucose,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	3693.7	Semi standard non polar	33892256
6-Galloylglucose,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	3763.7	Semi standard non polar	33892256
6-Galloylglucose,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	3726.5	Semi standard non polar	33892256
6-Galloylglucose,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1O	3734.3	Semi standard non polar	33892256
6-Galloylglucose,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O	3720.0	Semi standard non polar	33892256
6-Galloylglucose,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O[Si](C)(C)C(C)(C)C	3699.2	Semi standard non polar	33892256
6-Galloylglucose,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(O)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3738.4	Semi standard non polar	33892256
6-Galloylglucose,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1O	3750.4	Semi standard non polar	33892256
6-Galloylglucose,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1O	3759.7	Semi standard non polar	33892256
6-Galloylglucose,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1O	3750.8	Semi standard non polar	33892256
6-Galloylglucose,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1C(O)OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3751.9	Semi standard non polar	33892256
6-Galloylglucose,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	3711.8	Semi standard non polar	33892256
6-Galloylglucose,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	3752.6	Semi standard non polar	33892256
6-Galloylglucose,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	3721.1	Semi standard non polar	33892256
6-Galloylglucose,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1O	3743.4	Semi standard non polar	33892256
6-Galloylglucose,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1O	3759.2	Semi standard non polar	33892256
6-Galloylglucose,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1O	3754.8	Semi standard non polar	33892256
6-Galloylglucose,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1OC(COC(=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)C1O	3739.1	Semi standard non polar	33892256
6-Galloylglucose,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(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)C2O)=CC(O)=C1O	3826.5	Semi standard non polar	33892256
6-Galloylglucose,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3847.0	Semi standard non polar	33892256
6-Galloylglucose,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(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)C2O)C=C1O	3882.2	Semi standard non polar	33892256
6-Galloylglucose,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1O	3881.3	Semi standard non polar	33892256
6-Galloylglucose,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1O	3887.6	Semi standard non polar	33892256
6-Galloylglucose,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1OC(COC(=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)C1O[Si](C)(C)C(C)(C)C	3845.5	Semi standard non polar	33892256
6-Galloylglucose,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	3817.9	Semi standard non polar	33892256
6-Galloylglucose,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	3912.5	Semi standard non polar	33892256
6-Galloylglucose,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	3861.4	Semi standard non polar	33892256
6-Galloylglucose,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1O	3896.3	Semi standard non polar	33892256
6-Galloylglucose,4TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O[Si](C)(C)C(C)(C)C	3838.8	Semi standard non polar	33892256
6-Galloylglucose,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	3811.9	Semi standard non polar	33892256
6-Galloylglucose,4TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3839.2	Semi standard non polar	33892256
6-Galloylglucose,4TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(O)C(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	3886.8	Semi standard non polar	33892256
6-Galloylglucose,4TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(O)C(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	3833.5	Semi standard non polar	33892256
6-Galloylglucose,4TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(O)C(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	3856.7	Semi standard non polar	33892256
6-Galloylglucose,4TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(O)C(O)C(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	3829.9	Semi standard non polar	33892256
6-Galloylglucose,4TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=C(O)C=C(C(=O)OCC2OC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1O	3899.3	Semi standard non polar	33892256
6-Galloylglucose,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	3871.0	Semi standard non polar	33892256
6-Galloylglucose,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	3827.4	Semi standard non polar	33892256
6-Galloylglucose,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O	3829.4	Semi standard non polar	33892256
6-Galloylglucose,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O[Si](C)(C)C(C)(C)C)=C1O	3905.5	Semi standard non polar	33892256
6-Galloylglucose,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC(O)=C1O[Si](C)(C)C(C)(C)C	3852.9	Semi standard non polar	33892256
6-Galloylglucose,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1O	3891.2	Semi standard non polar	33892256
6-Galloylglucose,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)OCC2OC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC(O)=C1O[Si](C)(C)C(C)(C)C	3844.3	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 - Methyl 6-O-digalloyl-beta-D-glucopyranoside 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 - 6-Galloylglucose 10V, Positive-QTOF	splash10-0hh9-0908000000-f18ec97feeb31733704c	2018-11-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Galloylglucose 20V, Positive-QTOF	splash10-0w2a-0902000000-1c2da31d652cb11cdf20	2018-11-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Galloylglucose 40V, Positive-QTOF	splash10-0ufr-2910000000-9c5ae2ea116a11be1c64	2018-11-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Galloylglucose 10V, Negative-QTOF	splash10-03e9-1596000000-5732446c02c96bbbd220	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Galloylglucose 20V, Negative-QTOF	splash10-00ou-4911000000-a08b60f6ed9346cf45eb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Galloylglucose 40V, Negative-QTOF	splash10-00ou-4910000000-acdea2caa4361eb30141	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Galloylglucose 10V, Positive-QTOF	splash10-00l2-0649000000-84c350406562a9b01306	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Galloylglucose 20V, Positive-QTOF	splash10-0w4l-0591000000-5b9f485bc1e1acf9c92a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Galloylglucose 40V, Positive-QTOF	splash10-0ufr-1950000000-30770637042c6bd89bd9	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB018911

KNApSAcK ID

Not Available

Chemspider ID

80167

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

88847

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Enzymes

Enzyme Details

1. UDP-glucuronosyltransferase 1-1

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

Reactions

6-Galloylglucose → 6-(2,3-dihydroxy-5-{[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]carbonyl}phenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid	details
6-Galloylglucose → 6-(2,6-dihydroxy-4-{[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]carbonyl}phenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid	details

Enzyme Details

2. Sulfotransferase 1A3

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

Reactions

6-Galloylglucose → (2,6-dihydroxy-4-{[(3,4,5,6-tetrahydroxyoxan-2-yl)methoxy]carbonyl}phenyl)oxidanesulfonic acid	details

Showing metabocard for 6-Galloylglucose (HMDB0034051)

MOL for HMDB0034051 (6-Galloylglucose)

3D MOL for HMDB0034051 (6-Galloylglucose)

3D SDF for HMDB0034051 (6-Galloylglucose)

3D-SDF for HMDB0034051 (6-Galloylglucose)

PDB for HMDB0034051 (6-Galloylglucose)

3D PDB for HMDB0034051 (6-Galloylglucose)

SMILES for HMDB0034051 (6-Galloylglucose)

INCHI for HMDB0034051 (6-Galloylglucose)

Structure for HMDB0034051 (6-Galloylglucose)

3D Structure for HMDB0034051 (6-Galloylglucose)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

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