Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (1) Show 1 protein XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:46:56 UTC

Update Date

2022-03-07 02:56:10 UTC

HMDB ID

HMDB0039354

Secondary Accession Numbers

HMDB39354

Metabolite Identification

Common Name

Methyl 6-O-galloyl-beta-D-glucopyranoside

Description

Methyl 6-O-galloyl-beta-D-glucopyranoside belongs to the class of organic compounds known as galloyl esters. These are organic compounds that contain an ester derivative of 3,4,5-trihydroxybenzoic acid. Methyl 6-O-galloyl-beta-D-glucopyranoside has been detected, but not quantified in, green vegetables. This could make methyl 6-O-galloyl-beta-D-glucopyranoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Methyl 6-O-galloyl-beta-D-glucopyranoside.

Structure

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

HMDB0039354
     RDKit          3D
Methyl 6-O-galloyl-beta-D-glucopyranoside
 42 43  0  0  0  0  0  0  0  0999 V2000
   -4.6657    2.5321   -0.8847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4572    1.8312   -0.7491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5485    0.8399    0.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6879    1.0165    1.2707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4209    0.5373    1.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6602    1.2996    0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6305    0.8283   -0.1903 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6543    0.7679    0.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4092    1.1831    1.8887 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9877    0.2420    0.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2819   -0.2174   -0.8777 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5509   -0.7109   -1.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8448   -1.1724   -2.4496 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5316   -0.7470   -0.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8162   -1.2410   -0.5182 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2514   -0.2937    1.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2518   -0.3319    1.9939 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9838    0.1998    1.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3793   -0.9587    0.8219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8673   -1.6672    1.9060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8232   -1.4439    0.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8620   -2.7754    0.3127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4202   -0.5474   -0.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6670   -0.9860   -0.8356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6105    3.3165   -1.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4218    1.7937   -1.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9754    2.9779    0.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5843    0.8745    0.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8639    0.6937    2.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2018    1.2502   -0.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6969    2.3761    0.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5062   -0.1853   -1.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1725   -1.1734   -3.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0679   -1.5834   -1.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0478    0.0079    2.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8375    0.5409    2.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8614   -1.2019   -0.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5789   -2.5528    1.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4181   -1.2522    1.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5143   -2.9379   -0.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7609   -0.5409   -1.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8785   -0.5886   -1.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
  5 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23  3  1  0
 18 10  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
 11 32  1  0
 13 33  1  0
 15 34  1  0
 17 35  1  0
 18 36  1  0
 19 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
 23 41  1  0
 24 42  1  0
M  END


  Mrv0541 05061311032D          

 24 25  0  0  0  0            999 V2000
   -7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    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    3.3000    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
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    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
   -5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    4.5375    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
   -6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  6  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13  5  1  0  0  0  0
 14 12  1  0  0  0  0
 15  6  1  0  0  0  0
 16  7  1  0  0  0  0
 17  9  1  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21 13  2  0  0  0  0
 22  1  1  0  0  0  0
 22 14  1  0  0  0  0
 23  4  1  0  0  0  0
 23 13  1  0  0  0  0
 24  8  1  0  0  0  0
 24 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039354

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C14H18O10/c1-22-14-12(20)11(19)10(18)8(24-14)4-23-13(21)5-2-6(15)9(17)7(16)3-5/h2-3,8,10-12,14-20H,4H2,1H3

> <INCHI_KEY>
FNCIIGZVDLRIDE-UHFFFAOYSA-N

> <FORMULA>
C14H18O10

> <MOLECULAR_WEIGHT>
346.2867

> <EXACT_MASS>
346.089996796

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
32.5509423097471

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
-0.91

> <JCHEM_LOGP>
-0.7048088306666667

> <ALOGPS_LOGS>
-1.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.237201753668943

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.107866584881952

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649092198721501

> <JCHEM_POLAR_SURFACE_AREA>
166.14

> <JCHEM_REFRACTIVITY>
76.4393

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.22e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039354
     RDKit          3D
Methyl 6-O-galloyl-beta-D-glucopyranoside
 42 43  0  0  0  0  0  0  0  0999 V2000
   -4.6657    2.5321   -0.8847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4572    1.8312   -0.7491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5485    0.8399    0.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6879    1.0165    1.2707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4209    0.5373    1.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6602    1.2996    0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6305    0.8283   -0.1903 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6543    0.7679    0.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4092    1.1831    1.8887 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9877    0.2420    0.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2819   -0.2174   -0.8777 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5509   -0.7109   -1.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8448   -1.1724   -2.4496 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5316   -0.7470   -0.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8162   -1.2410   -0.5182 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2514   -0.2937    1.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2518   -0.3319    1.9939 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9838    0.1998    1.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3793   -0.9587    0.8219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8673   -1.6672    1.9060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8232   -1.4439    0.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8620   -2.7754    0.3127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4202   -0.5474   -0.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6670   -0.9860   -0.8356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6105    3.3165   -1.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4218    1.7937   -1.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9754    2.9779    0.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5843    0.8745    0.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8639    0.6937    2.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2018    1.2502   -0.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6969    2.3761    0.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5062   -0.1853   -1.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1725   -1.1734   -3.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0679   -1.5834   -1.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0478    0.0079    2.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8375    0.5409    2.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8614   -1.2019   -0.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5789   -2.5528    1.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4181   -1.2522    1.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5143   -2.9379   -0.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7609   -0.5409   -1.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8785   -0.5886   -1.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
  5 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23  3  1  0
 18 10  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
 11 32  1  0
 13 33  1  0
 15 34  1  0
 17 35  1  0
 18 36  1  0
 19 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
 23 41  1  0
 24 42  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     -14.671   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.336   6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.336   8.470   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -10.669   9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -12.003   8.470   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -12.003   6.930   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -8.002   9.240   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0     -10.669  10.780   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0     -13.337   9.240   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0     -13.337   6.160   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -8.002   4.620   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0     -10.669   6.160   0.000  0.00  0.00           O+0
CONECT    1   22                                                            
CONECT    2    5    6                                                       
CONECT    3    5    7                                                       
CONECT    4    8   23                                                       
CONECT    5    2    3   13                                                  
CONECT    6    2    9   15                                                  
CONECT    7    3    9   16                                                  
CONECT    8    4   10   24                                                  
CONECT    9    6    7   17                                                  
CONECT   10    8   11   18                                                  
CONECT   11   10   12   19                                                  
CONECT   12   11   14   20                                                  
CONECT   13    5   21   23                                                  
CONECT   14   12   22   24                                                  
CONECT   15    6                                                            
CONECT   16    7                                                            
CONECT   17    9                                                            
CONECT   18   10                                                            
CONECT   19   11                                                            
CONECT   20   12                                                            
CONECT   21   13                                                            
CONECT   22    1   14                                                       
CONECT   23    4   13                                                       
CONECT   24    8   14                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

COMPND    HMDB0039354
HETATM    1  C1  UNL     1      -4.666   2.532  -0.885  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.457   1.831  -0.749  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.549   0.840   0.212  1.00  0.00           C  
HETATM    4  O2  UNL     1      -2.688   1.017   1.271  1.00  0.00           O  
HETATM    5  C3  UNL     1      -1.421   0.537   1.085  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.660   1.300   0.016  1.00  0.00           C  
HETATM    7  O3  UNL     1       0.630   0.828  -0.190  1.00  0.00           O  
HETATM    8  C5  UNL     1       1.654   0.768   0.728  1.00  0.00           C  
HETATM    9  O4  UNL     1       1.409   1.183   1.889  1.00  0.00           O  
HETATM   10  C6  UNL     1       2.988   0.242   0.382  1.00  0.00           C  
HETATM   11  C7  UNL     1       3.282  -0.217  -0.878  1.00  0.00           C  
HETATM   12  C8  UNL     1       4.551  -0.711  -1.183  1.00  0.00           C  
HETATM   13  O5  UNL     1       4.845  -1.172  -2.450  1.00  0.00           O  
HETATM   14  C9  UNL     1       5.532  -0.747  -0.229  1.00  0.00           C  
HETATM   15  O6  UNL     1       6.816  -1.241  -0.518  1.00  0.00           O  
HETATM   16  C10 UNL     1       5.251  -0.294   1.025  1.00  0.00           C  
HETATM   17  O7  UNL     1       6.252  -0.332   1.994  1.00  0.00           O  
HETATM   18  C11 UNL     1       3.984   0.200   1.332  1.00  0.00           C  
HETATM   19  C12 UNL     1      -1.379  -0.959   0.822  1.00  0.00           C  
HETATM   20  O8  UNL     1      -0.867  -1.667   1.906  1.00  0.00           O  
HETATM   21  C13 UNL     1      -2.823  -1.444   0.638  1.00  0.00           C  
HETATM   22  O9  UNL     1      -2.862  -2.775   0.313  1.00  0.00           O  
HETATM   23  C14 UNL     1      -3.420  -0.547  -0.422  1.00  0.00           C  
HETATM   24  O10 UNL     1      -4.667  -0.986  -0.836  1.00  0.00           O  
HETATM   25  H1  UNL     1      -4.611   3.316  -1.638  1.00  0.00           H  
HETATM   26  H2  UNL     1      -5.422   1.794  -1.199  1.00  0.00           H  
HETATM   27  H3  UNL     1      -4.975   2.978   0.077  1.00  0.00           H  
HETATM   28  H4  UNL     1      -4.584   0.875   0.622  1.00  0.00           H  
HETATM   29  H5  UNL     1      -0.864   0.694   2.034  1.00  0.00           H  
HETATM   30  H6  UNL     1      -1.202   1.250  -0.952  1.00  0.00           H  
HETATM   31  H7  UNL     1      -0.697   2.376   0.320  1.00  0.00           H  
HETATM   32  H8  UNL     1       2.506  -0.185  -1.620  1.00  0.00           H  
HETATM   33  H9  UNL     1       4.173  -1.173  -3.192  1.00  0.00           H  
HETATM   34  H10 UNL     1       7.068  -1.583  -1.421  1.00  0.00           H  
HETATM   35  H11 UNL     1       6.048   0.008   2.941  1.00  0.00           H  
HETATM   36  H12 UNL     1       3.838   0.541   2.346  1.00  0.00           H  
HETATM   37  H13 UNL     1      -0.861  -1.202  -0.128  1.00  0.00           H  
HETATM   38  H14 UNL     1      -0.579  -2.553   1.576  1.00  0.00           H  
HETATM   39  H15 UNL     1      -3.418  -1.252   1.573  1.00  0.00           H  
HETATM   40  H16 UNL     1      -3.514  -2.938  -0.419  1.00  0.00           H  
HETATM   41  H17 UNL     1      -2.761  -0.541  -1.298  1.00  0.00           H  
HETATM   42  H18 UNL     1      -4.878  -0.589  -1.717  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3
CONECT    3    4   23   28
CONECT    4    5
CONECT    5    6   19   29
CONECT    6    7   30   31
CONECT    7    8
CONECT    8    9    9   10
CONECT   10   11   11   18
CONECT   11   12   32
CONECT   12   13   14   14
CONECT   13   33
CONECT   14   15   16
CONECT   15   34
CONECT   16   17   18   18
CONECT   17   35
CONECT   18   36
CONECT   19   20   21   37
CONECT   20   38
CONECT   21   22   23   39
CONECT   22   40
CONECT   23   24   41
CONECT   24   42
END

HMDB0039354
     RDKit          3D
Methyl 6-O-galloyl-beta-D-glucopyranoside
 42 43  0  0  0  0  0  0  0  0999 V2000
   -4.6657    2.5321   -0.8847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4572    1.8312   -0.7491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5485    0.8399    0.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6879    1.0165    1.2707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4209    0.5373    1.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6602    1.2996    0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6305    0.8283   -0.1903 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6543    0.7679    0.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4092    1.1831    1.8887 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9877    0.2420    0.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2819   -0.2174   -0.8777 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5509   -0.7109   -1.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8448   -1.1724   -2.4496 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5316   -0.7470   -0.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8162   -1.2410   -0.5182 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2514   -0.2937    1.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2518   -0.3319    1.9939 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9838    0.1998    1.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3793   -0.9587    0.8219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8673   -1.6672    1.9060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8232   -1.4439    0.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8620   -2.7754    0.3127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4202   -0.5474   -0.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6670   -0.9860   -0.8356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6105    3.3165   -1.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4218    1.7937   -1.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9754    2.9779    0.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5843    0.8745    0.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8639    0.6937    2.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2018    1.2502   -0.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6969    2.3761    0.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5062   -0.1853   -1.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1725   -1.1734   -3.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0679   -1.5834   -1.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0478    0.0079    2.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8375    0.5409    2.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8614   -1.2019   -0.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5789   -2.5528    1.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4181   -1.2522    1.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5143   -2.9379   -0.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7609   -0.5409   -1.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8785   -0.5886   -1.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
  5 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23  3  1  0
 18 10  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
 11 32  1  0
 13 33  1  0
 15 34  1  0
 17 35  1  0
 18 36  1  0
 19 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
 23 41  1  0
 24 42  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Methyl 6-O-galloyl-b-D-glucopyranoside	Generator
Methyl 6-O-galloyl-β-D-glucopyranoside	Generator
2-fluoro-2,2-Dinitroethyl carbonate(2:1)	HMDB
Bis(2-fluoro-2,2-bis(hydroxy(oxido)amino)ethyl) carbonate	HMDB
(3,4,5-Trihydroxy-6-methoxyoxan-2-yl)methyl 3,4,5-trihydroxybenzoic acid	Generator

Chemical Formula

C₁₄H₁₈O₁₀

Average Molecular Weight

346.2867

Monoisotopic Molecular Weight

346.089996796

IUPAC Name

(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl 3,4,5-trihydroxybenzoate

Traditional Name

(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl 3,4,5-trihydroxybenzoate

CAS Registry Number

88647-06-7

SMILES

COC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C14H18O10/c1-22-14-12(20)11(19)10(18)8(24-14)4-23-13(21)5-2-6(15)9(17)7(16)3-5/h2-3,8,10-12,14-20H,4H2,1H3

InChI Key

FNCIIGZVDLRIDE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as galloyl esters. These are organic compounds that contain an ester derivative of 3,4,5-trihydroxybenzoic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Galloyl esters

Alternative Parents

Substituents

Galloyl ester
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Glycosyl compound
O-glycosyl compound
Benzoate ester
Benzenetriol
Pyrogallol derivative
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monosaccharide
Oxane
Carboxylic acid ester
Secondary alcohol
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Oxacycle
Acetal
Carboxylic acid derivative
Polyol
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0039354)
Cytoplasm (HMDB: HMDB0039354)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039354)

Source

Exogenous

Food

Food (HMDB: HMDB0039354)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Endogenous

Plant

Plant (HMDB: HMDB0039354)

Not Available

Nutrient (HMDB: HMDB0039354)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	12.2 g/L	ALOGPS
logP	-0.91	ALOGPS
logP	-0.7	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	8.11	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	166.14 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	76.44 m³·mol⁻¹	ChemAxon
Polarizability	32.55 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]+	181.562	31661259
DarkChem	[M-H]-	177.803	31661259
DeepCCS	[M+H]+	180.808	30932474
DeepCCS	[M-H]-	178.44	30932474
DeepCCS	[M-2H]-	212.485	30932474
DeepCCS	[M+Na]+	188.55	30932474
AllCCS	[M+H]+	179.1	32859911
AllCCS	[M+H-H2O]+	176.1	32859911
AllCCS	[M+NH4]+	181.9	32859911
AllCCS	[M+Na]+	182.7	32859911
AllCCS	[M-H]-	175.3	32859911
AllCCS	[M+Na-2H]-	175.3	32859911
AllCCS	[M+HCOO]-	175.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Methyl 6-O-galloyl-beta-D-glucopyranoside	COC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O	4875.2	Standard polar	33892256
Methyl 6-O-galloyl-beta-D-glucopyranoside	COC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O	3273.2	Standard non polar	33892256
Methyl 6-O-galloyl-beta-D-glucopyranoside	COC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O	3024.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Methyl 6-O-galloyl-beta-D-glucopyranoside,1TMS,isomer #1	COC1OC(COC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(O)C(O)C1O	3112.3	Semi standard non polar	33892256
Methyl 6-O-galloyl-beta-D-glucopyranoside,1TMS,isomer #2	COC1OC(COC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O)C(O)C1O	3110.7	Semi standard non polar	33892256
Methyl 6-O-galloyl-beta-D-glucopyranoside,1TMS,isomer #3	COC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C)C(O)C1O	3120.3	Semi standard non polar	33892256
Methyl 6-O-galloyl-beta-D-glucopyranoside,1TMS,isomer #4	COC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O[Si](C)(C)C)C1O	3127.4	Semi standard non polar	33892256
Methyl 6-O-galloyl-beta-D-glucopyranoside,1TMS,isomer #5	COC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O[Si](C)(C)C	3134.4	Semi standard non polar	33892256
Methyl 6-O-galloyl-beta-D-glucopyranoside,2TMS,isomer #1	COC1OC(COC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C(O)C(O)C1O	3066.8	Semi standard non polar	33892256
Methyl 6-O-galloyl-beta-D-glucopyranoside,2TMS,isomer #10	COC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3054.4	Semi standard non polar	33892256
Methyl 6-O-galloyl-beta-D-glucopyranoside,2TMS,isomer #11	COC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3065.0	Semi standard non polar	33892256
Methyl 6-O-galloyl-beta-D-glucopyranoside,2TMS,isomer #2	COC1OC(COC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O)C(O)C1O	3032.9	Semi standard non polar	33892256
Methyl 6-O-galloyl-beta-D-glucopyranoside,2TMS,isomer #3	COC1OC(COC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O)C1O	3003.6	Semi standard non polar	33892256
Methyl 6-O-galloyl-beta-D-glucopyranoside,2TMS,isomer #4	COC1OC(COC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C1O	3002.3	Semi standard non polar	33892256
Methyl 6-O-galloyl-beta-D-glucopyranoside,2TMS,isomer #5	COC1OC(COC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(O)C(O)C1O[Si](C)(C)C	3002.9	Semi standard non polar	33892256
Methyl 6-O-galloyl-beta-D-glucopyranoside,2TMS,isomer #6	COC1OC(COC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O[Si](C)(C)C)C(O)C1O	3042.2	Semi standard non polar	33892256
Methyl 6-O-galloyl-beta-D-glucopyranoside,2TMS,isomer #7	COC1OC(COC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O)C(O[Si](C)(C)C)C1O	3057.6	Semi standard non polar	33892256
Methyl 6-O-galloyl-beta-D-glucopyranoside,2TMS,isomer #8	COC1OC(COC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O)C(O)C1O[Si](C)(C)C	3029.5	Semi standard non polar	33892256
Methyl 6-O-galloyl-beta-D-glucopyranoside,2TMS,isomer #9	COC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3057.1	Semi standard non polar	33892256
Methyl 6-O-galloyl-beta-D-glucopyranoside,3TMS,isomer #1	COC1OC(COC(=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)C1O	2991.2	Semi standard non polar	33892256
Methyl 6-O-galloyl-beta-D-glucopyranoside,3TMS,isomer #10	COC1OC(COC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2945.9	Semi standard non polar	33892256
Methyl 6-O-galloyl-beta-D-glucopyranoside,3TMS,isomer #11	COC1OC(COC(=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)C1O	3003.0	Semi standard non polar	33892256
Methyl 6-O-galloyl-beta-D-glucopyranoside,3TMS,isomer #12	COC1OC(COC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2996.0	Semi standard non polar	33892256
Methyl 6-O-galloyl-beta-D-glucopyranoside,3TMS,isomer #13	COC1OC(COC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O)=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2994.9	Semi standard non polar	33892256
Methyl 6-O-galloyl-beta-D-glucopyranoside,3TMS,isomer #14	COC1OC(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	3059.4	Semi standard non polar	33892256
Methyl 6-O-galloyl-beta-D-glucopyranoside,3TMS,isomer #2	COC1OC(COC(=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)C1O	3012.5	Semi standard non polar	33892256
Methyl 6-O-galloyl-beta-D-glucopyranoside,3TMS,isomer #3	COC1OC(COC(=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)C1O	3035.9	Semi standard non polar	33892256
Methyl 6-O-galloyl-beta-D-glucopyranoside,3TMS,isomer #4	COC1OC(COC(=O)C2=CC(O[Si](C)(C)C)=C(O)C(O[Si](C)(C)C)=C2)C(O)C(O)C1O[Si](C)(C)C	2998.1	Semi standard non polar	33892256
Methyl 6-O-galloyl-beta-D-glucopyranoside,3TMS,isomer #5	COC1OC(COC(=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)C1O	2987.1	Semi standard non polar	33892256
Methyl 6-O-galloyl-beta-D-glucopyranoside,3TMS,isomer #6	COC1OC(COC(=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)C1O	2999.0	Semi standard non polar	33892256
Methyl 6-O-galloyl-beta-D-glucopyranoside,3TMS,isomer #7	COC1OC(COC(=O)C2=CC(O)=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(O)C(O)C1O[Si](C)(C)C	2971.1	Semi standard non polar	33892256
Methyl 6-O-galloyl-beta-D-glucopyranoside,3TMS,isomer #8	COC1OC(COC(=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)C1O	2948.7	Semi standard non polar	33892256
Methyl 6-O-galloyl-beta-D-glucopyranoside,3TMS,isomer #9	COC1OC(COC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2946.5	Semi standard non polar	33892256
Methyl 6-O-galloyl-beta-D-glucopyranoside,4TMS,isomer #1	COC1OC(COC(=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)C1O	2979.8	Semi standard non polar	33892256
Methyl 6-O-galloyl-beta-D-glucopyranoside,4TMS,isomer #10	COC1OC(COC(=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)C1O[Si](C)(C)C	2960.2	Semi standard non polar	33892256
Methyl 6-O-galloyl-beta-D-glucopyranoside,4TMS,isomer #11	COC1OC(COC(=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)C1O[Si](C)(C)C	2959.6	Semi standard non polar	33892256
Methyl 6-O-galloyl-beta-D-glucopyranoside,4TMS,isomer #2	COC1OC(COC(=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)C1O	2984.4	Semi standard non polar	33892256
Methyl 6-O-galloyl-beta-D-glucopyranoside,4TMS,isomer #3	COC1OC(COC(=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)C1O[Si](C)(C)C	2966.9	Semi standard non polar	33892256
Methyl 6-O-galloyl-beta-D-glucopyranoside,4TMS,isomer #4	COC1OC(COC(=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)C1O	2997.4	Semi standard non polar	33892256
Methyl 6-O-galloyl-beta-D-glucopyranoside,4TMS,isomer #5	COC1OC(COC(=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)C1O[Si](C)(C)C	2996.6	Semi standard non polar	33892256
Methyl 6-O-galloyl-beta-D-glucopyranoside,4TMS,isomer #6	COC1OC(COC(=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)C1O[Si](C)(C)C	3003.4	Semi standard non polar	33892256
Methyl 6-O-galloyl-beta-D-glucopyranoside,4TMS,isomer #7	COC1OC(COC(=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)C1O	2971.0	Semi standard non polar	33892256
Methyl 6-O-galloyl-beta-D-glucopyranoside,4TMS,isomer #8	COC1OC(COC(=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)C1O[Si](C)(C)C	2973.0	Semi standard non polar	33892256
Methyl 6-O-galloyl-beta-D-glucopyranoside,4TMS,isomer #9	COC1OC(COC(=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)C1O[Si](C)(C)C	2969.4	Semi standard non polar	33892256
Methyl 6-O-galloyl-beta-D-glucopyranoside,5TMS,isomer #1	COC1OC(COC(=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)C1O	2987.2	Semi standard non polar	33892256
Methyl 6-O-galloyl-beta-D-glucopyranoside,5TMS,isomer #2	COC1OC(COC(=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)C1O[Si](C)(C)C	2988.2	Semi standard non polar	33892256
Methyl 6-O-galloyl-beta-D-glucopyranoside,5TMS,isomer #3	COC1OC(COC(=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)C1O[Si](C)(C)C	2988.3	Semi standard non polar	33892256
Methyl 6-O-galloyl-beta-D-glucopyranoside,5TMS,isomer #4	COC1OC(COC(=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)C1O[Si](C)(C)C	2991.3	Semi standard non polar	33892256
Methyl 6-O-galloyl-beta-D-glucopyranoside,5TMS,isomer #5	COC1OC(COC(=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)C1O[Si](C)(C)C	2981.5	Semi standard non polar	33892256
Methyl 6-O-galloyl-beta-D-glucopyranoside,6TMS,isomer #1	COC1OC(COC(=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)C1O[Si](C)(C)C	3013.0	Semi standard non polar	33892256
Methyl 6-O-galloyl-beta-D-glucopyranoside,1TBDMS,isomer #1	COC1OC(COC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O)C1O	3368.2	Semi standard non polar	33892256
Methyl 6-O-galloyl-beta-D-glucopyranoside,1TBDMS,isomer #2	COC1OC(COC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(O)C(O)C1O	3359.7	Semi standard non polar	33892256
Methyl 6-O-galloyl-beta-D-glucopyranoside,1TBDMS,isomer #3	COC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3389.4	Semi standard non polar	33892256
Methyl 6-O-galloyl-beta-D-glucopyranoside,1TBDMS,isomer #4	COC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3396.3	Semi standard non polar	33892256
Methyl 6-O-galloyl-beta-D-glucopyranoside,1TBDMS,isomer #5	COC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3396.2	Semi standard non polar	33892256
Methyl 6-O-galloyl-beta-D-glucopyranoside,2TBDMS,isomer #1	COC1OC(COC(=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)C1O	3539.2	Semi standard non polar	33892256
Methyl 6-O-galloyl-beta-D-glucopyranoside,2TBDMS,isomer #10	COC1OC(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	3543.8	Semi standard non polar	33892256
Methyl 6-O-galloyl-beta-D-glucopyranoside,2TBDMS,isomer #11	COC1OC(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	3540.6	Semi standard non polar	33892256
Methyl 6-O-galloyl-beta-D-glucopyranoside,2TBDMS,isomer #2	COC1OC(COC(=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)C1O	3503.7	Semi standard non polar	33892256
Methyl 6-O-galloyl-beta-D-glucopyranoside,2TBDMS,isomer #3	COC1OC(COC(=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)C1O	3515.1	Semi standard non polar	33892256
Methyl 6-O-galloyl-beta-D-glucopyranoside,2TBDMS,isomer #4	COC1OC(COC(=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)C1O	3524.0	Semi standard non polar	33892256
Methyl 6-O-galloyl-beta-D-glucopyranoside,2TBDMS,isomer #5	COC1OC(COC(=O)C2=CC(O)=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3507.5	Semi standard non polar	33892256
Methyl 6-O-galloyl-beta-D-glucopyranoside,2TBDMS,isomer #6	COC1OC(COC(=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)C1O	3531.5	Semi standard non polar	33892256
Methyl 6-O-galloyl-beta-D-glucopyranoside,2TBDMS,isomer #7	COC1OC(COC(=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)C1O	3541.2	Semi standard non polar	33892256
Methyl 6-O-galloyl-beta-D-glucopyranoside,2TBDMS,isomer #8	COC1OC(COC(=O)C2=CC(O)=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3531.0	Semi standard non polar	33892256
Methyl 6-O-galloyl-beta-D-glucopyranoside,2TBDMS,isomer #9	COC1OC(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	3537.0	Semi standard non polar	33892256
Methyl 6-O-galloyl-beta-D-glucopyranoside,3TBDMS,isomer #1	COC1OC(COC(=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)C(O)C(O)C1O	3670.7	Semi standard non polar	33892256
Methyl 6-O-galloyl-beta-D-glucopyranoside,3TBDMS,isomer #10	COC1OC(COC(=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)C1O[Si](C)(C)C(C)(C)C	3653.5	Semi standard non polar	33892256
Methyl 6-O-galloyl-beta-D-glucopyranoside,3TBDMS,isomer #11	COC1OC(COC(=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)C1O	3687.2	Semi standard non polar	33892256
Methyl 6-O-galloyl-beta-D-glucopyranoside,3TBDMS,isomer #12	COC1OC(COC(=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)C1O[Si](C)(C)C(C)(C)C	3708.2	Semi standard non polar	33892256
Methyl 6-O-galloyl-beta-D-glucopyranoside,3TBDMS,isomer #13	COC1OC(COC(=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)C1O[Si](C)(C)C(C)(C)C	3686.3	Semi standard non polar	33892256
Methyl 6-O-galloyl-beta-D-glucopyranoside,3TBDMS,isomer #14	COC1OC(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	3679.6	Semi standard non polar	33892256
Methyl 6-O-galloyl-beta-D-glucopyranoside,3TBDMS,isomer #2	COC1OC(COC(=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[Si](C)(C)C(C)(C)C)C(O)C1O	3713.2	Semi standard non polar	33892256
Methyl 6-O-galloyl-beta-D-glucopyranoside,3TBDMS,isomer #3	COC1OC(COC(=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)C1O	3716.6	Semi standard non polar	33892256
Methyl 6-O-galloyl-beta-D-glucopyranoside,3TBDMS,isomer #4	COC1OC(COC(=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)C1O[Si](C)(C)C(C)(C)C	3710.6	Semi standard non polar	33892256
Methyl 6-O-galloyl-beta-D-glucopyranoside,3TBDMS,isomer #5	COC1OC(COC(=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[Si](C)(C)C(C)(C)C)C(O)C1O	3661.0	Semi standard non polar	33892256
Methyl 6-O-galloyl-beta-D-glucopyranoside,3TBDMS,isomer #6	COC1OC(COC(=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)C1O	3664.9	Semi standard non polar	33892256
Methyl 6-O-galloyl-beta-D-glucopyranoside,3TBDMS,isomer #7	COC1OC(COC(=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)C1O[Si](C)(C)C(C)(C)C	3655.0	Semi standard non polar	33892256
Methyl 6-O-galloyl-beta-D-glucopyranoside,3TBDMS,isomer #8	COC1OC(COC(=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)C1O	3653.4	Semi standard non polar	33892256
Methyl 6-O-galloyl-beta-D-glucopyranoside,3TBDMS,isomer #9	COC1OC(COC(=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)C1O[Si](C)(C)C(C)(C)C	3654.7	Semi standard non polar	33892256
Methyl 6-O-galloyl-beta-D-glucopyranoside,4TBDMS,isomer #1	COC1OC(COC(=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)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3797.8	Semi standard non polar	33892256
Methyl 6-O-galloyl-beta-D-glucopyranoside,4TBDMS,isomer #10	COC1OC(COC(=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)C1O[Si](C)(C)C(C)(C)C	3818.3	Semi standard non polar	33892256
Methyl 6-O-galloyl-beta-D-glucopyranoside,4TBDMS,isomer #11	COC1OC(COC(=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)C1O[Si](C)(C)C(C)(C)C	3855.6	Semi standard non polar	33892256
Methyl 6-O-galloyl-beta-D-glucopyranoside,4TBDMS,isomer #2	COC1OC(COC(=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)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3808.1	Semi standard non polar	33892256
Methyl 6-O-galloyl-beta-D-glucopyranoside,4TBDMS,isomer #3	COC1OC(COC(=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)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3786.1	Semi standard non polar	33892256
Methyl 6-O-galloyl-beta-D-glucopyranoside,4TBDMS,isomer #4	COC1OC(COC(=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[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3868.9	Semi standard non polar	33892256
Methyl 6-O-galloyl-beta-D-glucopyranoside,4TBDMS,isomer #5	COC1OC(COC(=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[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3878.9	Semi standard non polar	33892256
Methyl 6-O-galloyl-beta-D-glucopyranoside,4TBDMS,isomer #6	COC1OC(COC(=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)C1O[Si](C)(C)C(C)(C)C	3874.9	Semi standard non polar	33892256
Methyl 6-O-galloyl-beta-D-glucopyranoside,4TBDMS,isomer #7	COC1OC(COC(=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[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3814.0	Semi standard non polar	33892256
Methyl 6-O-galloyl-beta-D-glucopyranoside,4TBDMS,isomer #8	COC1OC(COC(=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[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3829.5	Semi standard non polar	33892256
Methyl 6-O-galloyl-beta-D-glucopyranoside,4TBDMS,isomer #9	COC1OC(COC(=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)C1O[Si](C)(C)C(C)(C)C	3821.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl 6-O-galloyl-beta-D-glucopyranoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ufr-3923000000-30c173ff3930fcf829c3	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl 6-O-galloyl-beta-D-glucopyranoside GC-MS (4 TMS) - 70eV, Positive	splash10-01b9-5345019000-410c581c583002d6374b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl 6-O-galloyl-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 - Methyl 6-O-galloyl-beta-D-glucopyranoside 10V, Negative-QTOF	splash10-014j-1915000000-8e04a0a6ff0e62dd8c53	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 6-O-galloyl-beta-D-glucopyranoside 20V, Negative-QTOF	splash10-016r-1901000000-11939a63e350e5963ecd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 6-O-galloyl-beta-D-glucopyranoside 40V, Negative-QTOF	splash10-016r-5900000000-a7247d0f5a4c3e6a9efa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 6-O-galloyl-beta-D-glucopyranoside 10V, Negative-QTOF	splash10-0002-0109000000-eedbd623ced2afef0ab8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 6-O-galloyl-beta-D-glucopyranoside 20V, Negative-QTOF	splash10-004j-1923000000-c12a1dac92200b58b694	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 6-O-galloyl-beta-D-glucopyranoside 40V, Negative-QTOF	splash10-05r0-3910000000-12270d991547f00f230f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 6-O-galloyl-beta-D-glucopyranoside 10V, Positive-QTOF	splash10-004j-0907000000-b4d926b654ff2202bcd6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 6-O-galloyl-beta-D-glucopyranoside 20V, Positive-QTOF	splash10-0fb9-0902000000-5b739b60f43d691e39e5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 6-O-galloyl-beta-D-glucopyranoside 40V, Positive-QTOF	splash10-0ufr-2900000000-0a39d7eb2057b4ce3e2f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 6-O-galloyl-beta-D-glucopyranoside 10V, Positive-QTOF	splash10-0002-0309000000-fe74184d9ebc8a86bcce	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 6-O-galloyl-beta-D-glucopyranoside 20V, Positive-QTOF	splash10-0f6t-1973000000-d28cc46410dbb0440a01	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl 6-O-galloyl-beta-D-glucopyranoside 40V, Positive-QTOF	splash10-0w29-4920000000-602d9434cb0d77c7cc9e	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

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

FDB018910

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

78385296

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. Liver carboxylesterase 1

General function:: Lipid transport and metabolism
Specific function:: Involved in the detoxification of xenobiotics and in the activation of ester and amide prodrugs. Hydrolyzes aromatic and aliphatic esters, but has no catalytic activity toward amides or a fatty acyl-CoA ester. Hydrolyzes the methyl ester group of cocaine to form benzoylecgonine. Catalyzes the transesterification of cocaine to form cocaethylene. Displays fatty acid ethyl ester synthase activity, catalyzing the ethyl esterification of oleic acid to ethyloleate.
Gene Name:: CES1
Uniprot ID:: P23141
Molecular weight:: 62520.62

Reactions

Methyl 4,6-di-O-galloyl-beta-D-glucopyranoside → Methyl 6-O-galloyl-beta-D-glucopyranoside	details
Methyl 6-O-galloyl-beta-D-glucopyranoside → Methyl beta-D-glucopyranoside	details

Showing metabocard for Methyl 6-O-galloyl-beta-D-glucopyranoside (HMDB0039354)

MOL for HMDB0039354 (Methyl 6-O-galloyl-beta-D-glucopyranoside)

3D MOL for HMDB0039354 (Methyl 6-O-galloyl-beta-D-glucopyranoside)

3D SDF for HMDB0039354 (Methyl 6-O-galloyl-beta-D-glucopyranoside)

3D-SDF for HMDB0039354 (Methyl 6-O-galloyl-beta-D-glucopyranoside)

PDB for HMDB0039354 (Methyl 6-O-galloyl-beta-D-glucopyranoside)

3D PDB for HMDB0039354 (Methyl 6-O-galloyl-beta-D-glucopyranoside)

SMILES for HMDB0039354 (Methyl 6-O-galloyl-beta-D-glucopyranoside)

INCHI for HMDB0039354 (Methyl 6-O-galloyl-beta-D-glucopyranoside)

Structure for HMDB0039354 (Methyl 6-O-galloyl-beta-D-glucopyranoside)

3D Structure for HMDB0039354 (Methyl 6-O-galloyl-beta-D-glucopyranoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

Reactions