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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:30:15 UTC

Update Date

2022-03-07 02:54:10 UTC

HMDB ID

HMDB0034618

Secondary Accession Numbers

HMDB34618

Metabolite Identification

Common Name

2-O-Benzoyl-D-glucose

Description

2-O-Benzoyl-D-glucose belongs to the class of organic compounds known as hexoses. These are monosaccharides in which the sugar unit is a is a six-carbon containing moeity. 2-O-Benzoyl-D-glucose has been detected, but not quantified in, fruits. This could make 2-O-benzoyl-D-glucose a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-O-Benzoyl-D-glucose.

Structure

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

HMDB0034618
     RDKit          3D
2-O-Benzoyl-D-glucose
 36 37  0  0  0  0  0  0  0  0999 V2000
    1.1611    1.7757   -0.3850 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6091    0.6432   -0.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6639   -0.3334    0.1670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7300   -0.1277    0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2727   -0.4344    1.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5896    0.2525    2.4690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6367   -0.3090    1.5456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2228    0.1543    0.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7312    0.1269    0.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9527    0.9807    1.7253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8944   -0.7097   -0.8227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1573    0.0228   -1.9840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4229   -1.0720   -0.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8985   -1.0175   -2.1281 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0455    0.4261    0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8994    1.4742   -0.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2698    1.3567   -0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8176    0.1521    0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0127   -0.9127    0.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6196   -0.7819    0.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0092    0.8897   -0.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0394   -1.5288    1.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1964   -0.2701    2.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9843    1.2379    0.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0967   -0.8872    0.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2274    0.6206   -0.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9669    1.9313    1.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5152   -1.6078   -0.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4778    0.7064   -2.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3254   -2.1223   -0.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8964   -1.9189   -2.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4956    2.4454   -0.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8866    2.2225   -0.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9123    0.0890    0.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4629   -1.8527    0.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9953   -1.6220    0.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 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  2  0
 18 19  1  0
 19 20  2  0
 13  4  1  0
 20 15  1  0
  4 21  1  0
  5 22  1  0
  6 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 12 29  1  0
 13 30  1  0
 14 31  1  0
 16 32  1  0
 17 33  1  0
 18 34  1  0
 19 35  1  0
 20 36  1  0
M  END

  Mrv0541 05061307572D          

 20 21  0  0  0  0            999 V2000
    6.0340   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7485   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3196   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7485   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3196   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3196    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0340   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3196    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6051    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6051    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3196    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0340   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0340    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6051    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8906    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8906    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7485   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7485    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0340    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3196   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12  7  1  0  0  0  0
 13 11  1  0  0  0  0
 14  6  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17 12  2  0  0  0  0
 18 13  1  0  0  0  0
 19  8  1  0  0  0  0
 19 13  1  0  0  0  0
 20 11  1  0  0  0  0
 20 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034618

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(O)C(OC(=O)C2=CC=CC=C2)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C13H16O7/c14-6-8-9(15)10(16)11(13(18)19-8)20-12(17)7-4-2-1-3-5-7/h1-5,8-11,13-16,18H,6H2

> <INCHI_KEY>
RIDPBVGJGNVNFX-UHFFFAOYSA-N

> <FORMULA>
C13H16O7

> <MOLECULAR_WEIGHT>
284.2619

> <EXACT_MASS>
284.089602866

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
27.646620907898455

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl benzoate

> <ALOGPS_LOGP>
-0.77

> <JCHEM_LOGP>
-0.4372393693333334

> <ALOGPS_LOGS>
-1.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.775323355160879

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.301654565286315

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981079852836211

> <JCHEM_POLAR_SURFACE_AREA>
116.45

> <JCHEM_REFRACTIVITY>
65.7454

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.52e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034618
     RDKit          3D
2-O-Benzoyl-D-glucose
 36 37  0  0  0  0  0  0  0  0999 V2000
    1.1611    1.7757   -0.3850 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6091    0.6432   -0.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6639   -0.3334    0.1670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7300   -0.1277    0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2727   -0.4344    1.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5896    0.2525    2.4690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6367   -0.3090    1.5456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2228    0.1543    0.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7312    0.1269    0.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9527    0.9807    1.7253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8944   -0.7097   -0.8227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1573    0.0228   -1.9840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4229   -1.0720   -0.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8985   -1.0175   -2.1281 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0455    0.4261    0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8994    1.4742   -0.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2698    1.3567   -0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8176    0.1521    0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0127   -0.9127    0.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6196   -0.7819    0.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0092    0.8897   -0.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0394   -1.5288    1.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1964   -0.2701    2.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9843    1.2379    0.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0967   -0.8872    0.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2274    0.6206   -0.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9669    1.9313    1.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5152   -1.6078   -0.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4778    0.7064   -2.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3254   -2.1223   -0.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8964   -1.9189   -2.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4956    2.4454   -0.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8866    2.2225   -0.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9123    0.0890    0.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4629   -1.8527    0.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9953   -1.6220    0.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 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  2  0
 18 19  1  0
 19 20  2  0
 13  4  1  0
 20 15  1  0
  4 21  1  0
  5 22  1  0
  6 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 12 29  1  0
 13 30  1  0
 14 31  1  0
 16 32  1  0
 17 33  1  0
 18 34  1  0
 19 35  1  0
 20 36  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      11.263  -6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.597  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.930  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.597  -3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.930  -3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.930   5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.263  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.930   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.596   3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.596   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.930   0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.263  -1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.263   1.540   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       8.596   6.160   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       7.262   3.850   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       7.262   0.770   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      12.597  -0.770   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      12.597   0.770   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      11.263   3.080   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       9.930  -0.770   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    7                                                       
CONECT    5    3    7                                                       
CONECT    6    8   14                                                       
CONECT    7    4    5   12                                                  
CONECT    8    6    9   19                                                  
CONECT    9    8   10   15                                                  
CONECT   10    9   11   16                                                  
CONECT   11   10   13   20                                                  
CONECT   12    7   17   20                                                  
CONECT   13   11   18   19                                                  
CONECT   14    6                                                            
CONECT   15    9                                                            
CONECT   16   10                                                            
CONECT   17   12                                                            
CONECT   18   13                                                            
CONECT   19    8   13                                                       
CONECT   20   11   12                                                       
MASTER        0    0    0    0    0    0    0    0   20    0   42    0
END

COMPND    HMDB0034618
HETATM    1  O1  UNL     1       1.161   1.776  -0.385  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.609   0.643  -0.076  1.00  0.00           C  
HETATM    3  O2  UNL     1       0.664  -0.333   0.167  1.00  0.00           O  
HETATM    4  C2  UNL     1      -0.730  -0.128   0.088  1.00  0.00           C  
HETATM    5  C3  UNL     1      -1.273  -0.434   1.491  1.00  0.00           C  
HETATM    6  O3  UNL     1      -0.590   0.252   2.469  1.00  0.00           O  
HETATM    7  O4  UNL     1      -2.637  -0.309   1.546  1.00  0.00           O  
HETATM    8  C4  UNL     1      -3.223   0.154   0.391  1.00  0.00           C  
HETATM    9  C5  UNL     1      -4.731   0.127   0.619  1.00  0.00           C  
HETATM   10  O5  UNL     1      -4.953   0.981   1.725  1.00  0.00           O  
HETATM   11  C6  UNL     1      -2.894  -0.710  -0.823  1.00  0.00           C  
HETATM   12  O6  UNL     1      -3.157   0.023  -1.984  1.00  0.00           O  
HETATM   13  C7  UNL     1      -1.423  -1.072  -0.846  1.00  0.00           C  
HETATM   14  O7  UNL     1      -0.899  -1.018  -2.128  1.00  0.00           O  
HETATM   15  C8  UNL     1       3.045   0.426   0.006  1.00  0.00           C  
HETATM   16  C9  UNL     1       3.899   1.474  -0.257  1.00  0.00           C  
HETATM   17  C10 UNL     1       5.270   1.357  -0.202  1.00  0.00           C  
HETATM   18  C11 UNL     1       5.818   0.152   0.127  1.00  0.00           C  
HETATM   19  C12 UNL     1       5.013  -0.913   0.396  1.00  0.00           C  
HETATM   20  C13 UNL     1       3.620  -0.782   0.337  1.00  0.00           C  
HETATM   21  H1  UNL     1      -1.009   0.890  -0.187  1.00  0.00           H  
HETATM   22  H2  UNL     1      -1.039  -1.529   1.643  1.00  0.00           H  
HETATM   23  H3  UNL     1       0.196  -0.270   2.790  1.00  0.00           H  
HETATM   24  H4  UNL     1      -2.984   1.238   0.186  1.00  0.00           H  
HETATM   25  H5  UNL     1      -5.097  -0.887   0.825  1.00  0.00           H  
HETATM   26  H6  UNL     1      -5.227   0.621  -0.242  1.00  0.00           H  
HETATM   27  H7  UNL     1      -4.967   1.931   1.401  1.00  0.00           H  
HETATM   28  H8  UNL     1      -3.515  -1.608  -0.793  1.00  0.00           H  
HETATM   29  H9  UNL     1      -2.478   0.706  -2.162  1.00  0.00           H  
HETATM   30  H10 UNL     1      -1.325  -2.122  -0.448  1.00  0.00           H  
HETATM   31  H11 UNL     1      -0.896  -1.919  -2.511  1.00  0.00           H  
HETATM   32  H12 UNL     1       3.496   2.445  -0.522  1.00  0.00           H  
HETATM   33  H13 UNL     1       5.887   2.223  -0.422  1.00  0.00           H  
HETATM   34  H14 UNL     1       6.912   0.089   0.163  1.00  0.00           H  
HETATM   35  H15 UNL     1       5.463  -1.853   0.654  1.00  0.00           H  
HETATM   36  H16 UNL     1       2.995  -1.622   0.550  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   15
CONECT    3    4
CONECT    4    5   13   21
CONECT    5    6    7   22
CONECT    6   23
CONECT    7    8
CONECT    8    9   11   24
CONECT    9   10   25   26
CONECT   10   27
CONECT   11   12   13   28
CONECT   12   29
CONECT   13   14   30
CONECT   14   31
CONECT   15   16   16   20
CONECT   16   17   32
CONECT   17   18   18   33
CONECT   18   19   34
CONECT   19   20   20   35
CONECT   20   36
END

HMDB0034618
     RDKit          3D
2-O-Benzoyl-D-glucose
 36 37  0  0  0  0  0  0  0  0999 V2000
    1.1611    1.7757   -0.3850 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6091    0.6432   -0.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6639   -0.3334    0.1670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7300   -0.1277    0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2727   -0.4344    1.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5896    0.2525    2.4690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6367   -0.3090    1.5456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2228    0.1543    0.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7312    0.1269    0.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9527    0.9807    1.7253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8944   -0.7097   -0.8227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1573    0.0228   -1.9840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4229   -1.0720   -0.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8985   -1.0175   -2.1281 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0455    0.4261    0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8994    1.4742   -0.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2698    1.3567   -0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8176    0.1521    0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0127   -0.9127    0.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6196   -0.7819    0.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0092    0.8897   -0.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0394   -1.5288    1.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1964   -0.2701    2.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9843    1.2379    0.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0967   -0.8872    0.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2274    0.6206   -0.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9669    1.9313    1.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5152   -1.6078   -0.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4778    0.7064   -2.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3254   -2.1223   -0.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8964   -1.9189   -2.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4956    2.4454   -0.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8866    2.2225   -0.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9123    0.0890    0.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4629   -1.8527    0.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9953   -1.6220    0.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 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  2  0
 18 19  1  0
 19 20  2  0
 13  4  1  0
 20 15  1  0
  4 21  1  0
  5 22  1  0
  6 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 12 29  1  0
 13 30  1  0
 14 31  1  0
 16 32  1  0
 17 33  1  0
 18 34  1  0
 19 35  1  0
 20 36  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2,4,5-Trihydroxy-6-(hydroxymethyl)oxan-3-yl benzoic acid	HMDB

Chemical Formula

C₁₃H₁₆O₇

Average Molecular Weight

284.2619

Monoisotopic Molecular Weight

284.089602866

IUPAC Name

2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl benzoate

Traditional Name

2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl benzoate

CAS Registry Number

63029-01-6

SMILES

OCC1OC(O)C(OC(=O)C2=CC=CC=C2)C(O)C1O

InChI Identifier

InChI=1S/C13H16O7/c14-6-8-9(15)10(16)11(13(18)19-8)20-12(17)7-4-2-1-3-5-7/h1-5,8-11,13-16,18H,6H2

InChI Key

RIDPBVGJGNVNFX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hexoses. These are monosaccharides in which the sugar unit is a is a six-carbon containing moeity.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Hexoses

Alternative Parents

Substituents

Hexose monosaccharide
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Monocyclic benzene moiety
Oxane
Benzenoid
Hemiacetal
Carboxylic acid ester
Secondary alcohol
Polyol
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Hydrocarbon derivative
Organic oxide
Primary alcohol
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

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	25.2 g/L	ALOGPS
logP	-0.77	ALOGPS
logP	-0.44	ChemAxon
logS	-1	ALOGPS
pKa (Strongest Acidic)	11.3	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	116.45 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	65.75 m³·mol⁻¹	ChemAxon
Polarizability	27.65 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]+	164.672	31661259
DarkChem	[M-H]-	162.145	31661259
DeepCCS	[M+H]+	160.188	30932474
DeepCCS	[M-H]-	157.83	30932474
DeepCCS	[M-2H]-	190.715	30932474
DeepCCS	[M+Na]+	166.281	30932474
AllCCS	[M+H]+	166.9	32859911
AllCCS	[M+H-H2O]+	163.4	32859911
AllCCS	[M+NH4]+	170.1	32859911
AllCCS	[M+Na]+	171.0	32859911
AllCCS	[M-H]-	163.6	32859911
AllCCS	[M+Na-2H]-	163.6	32859911
AllCCS	[M+HCOO]-	163.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-O-Benzoyl-D-glucose	OCC1OC(O)C(OC(=O)C2=CC=CC=C2)C(O)C1O	3280.0	Standard polar	33892256
2-O-Benzoyl-D-glucose	OCC1OC(O)C(OC(=O)C2=CC=CC=C2)C(O)C1O	2720.8	Standard non polar	33892256
2-O-Benzoyl-D-glucose	OCC1OC(O)C(OC(=O)C2=CC=CC=C2)C(O)C1O	2488.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-O-Benzoyl-D-glucose,1TMS,isomer #1	C[Si](C)(C)OCC1OC(O)C(OC(=O)C2=CC=CC=C2)C(O)C1O	2486.8	Semi standard non polar	33892256
2-O-Benzoyl-D-glucose,1TMS,isomer #2	C[Si](C)(C)OC1OC(CO)C(O)C(O)C1OC(=O)C1=CC=CC=C1	2464.3	Semi standard non polar	33892256
2-O-Benzoyl-D-glucose,1TMS,isomer #3	C[Si](C)(C)OC1C(O)C(CO)OC(O)C1OC(=O)C1=CC=CC=C1	2450.2	Semi standard non polar	33892256
2-O-Benzoyl-D-glucose,1TMS,isomer #4	C[Si](C)(C)OC1C(CO)OC(O)C(OC(=O)C2=CC=CC=C2)C1O	2444.8	Semi standard non polar	33892256
2-O-Benzoyl-D-glucose,2TMS,isomer #1	C[Si](C)(C)OCC1OC(O[Si](C)(C)C)C(OC(=O)C2=CC=CC=C2)C(O)C1O	2437.4	Semi standard non polar	33892256
2-O-Benzoyl-D-glucose,2TMS,isomer #2	C[Si](C)(C)OCC1OC(O)C(OC(=O)C2=CC=CC=C2)C(O[Si](C)(C)C)C1O	2427.6	Semi standard non polar	33892256
2-O-Benzoyl-D-glucose,2TMS,isomer #3	C[Si](C)(C)OCC1OC(O)C(OC(=O)C2=CC=CC=C2)C(O)C1O[Si](C)(C)C	2434.8	Semi standard non polar	33892256
2-O-Benzoyl-D-glucose,2TMS,isomer #4	C[Si](C)(C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1OC(=O)C1=CC=CC=C1	2419.5	Semi standard non polar	33892256
2-O-Benzoyl-D-glucose,2TMS,isomer #5	C[Si](C)(C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1OC(=O)C1=CC=CC=C1	2421.2	Semi standard non polar	33892256
2-O-Benzoyl-D-glucose,2TMS,isomer #6	C[Si](C)(C)OC1C(CO)OC(O)C(OC(=O)C2=CC=CC=C2)C1O[Si](C)(C)C	2422.2	Semi standard non polar	33892256
2-O-Benzoyl-D-glucose,3TMS,isomer #1	C[Si](C)(C)OCC1OC(O[Si](C)(C)C)C(OC(=O)C2=CC=CC=C2)C(O[Si](C)(C)C)C1O	2425.0	Semi standard non polar	33892256
2-O-Benzoyl-D-glucose,3TMS,isomer #2	C[Si](C)(C)OCC1OC(O[Si](C)(C)C)C(OC(=O)C2=CC=CC=C2)C(O)C1O[Si](C)(C)C	2418.0	Semi standard non polar	33892256
2-O-Benzoyl-D-glucose,3TMS,isomer #3	C[Si](C)(C)OCC1OC(O)C(OC(=O)C2=CC=CC=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2429.9	Semi standard non polar	33892256
2-O-Benzoyl-D-glucose,3TMS,isomer #4	C[Si](C)(C)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC(=O)C1=CC=CC=C1	2402.4	Semi standard non polar	33892256
2-O-Benzoyl-D-glucose,4TMS,isomer #1	C[Si](C)(C)OCC1OC(O[Si](C)(C)C)C(OC(=O)C2=CC=CC=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2416.3	Semi standard non polar	33892256
2-O-Benzoyl-D-glucose,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(O)C(OC(=O)C2=CC=CC=C2)C(O)C1O	2712.3	Semi standard non polar	33892256
2-O-Benzoyl-D-glucose,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1OC(CO)C(O)C(O)C1OC(=O)C1=CC=CC=C1	2694.9	Semi standard non polar	33892256
2-O-Benzoyl-D-glucose,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(O)C1OC(=O)C1=CC=CC=C1	2697.9	Semi standard non polar	33892256
2-O-Benzoyl-D-glucose,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(CO)OC(O)C(OC(=O)C2=CC=CC=C2)C1O	2694.7	Semi standard non polar	33892256
2-O-Benzoyl-D-glucose,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(O[Si](C)(C)C(C)(C)C)C(OC(=O)C2=CC=CC=C2)C(O)C1O	2897.6	Semi standard non polar	33892256
2-O-Benzoyl-D-glucose,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(O)C(OC(=O)C2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)C1O	2906.3	Semi standard non polar	33892256
2-O-Benzoyl-D-glucose,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(O)C(OC(=O)C2=CC=CC=C2)C(O)C1O[Si](C)(C)C(C)(C)C	2905.8	Semi standard non polar	33892256
2-O-Benzoyl-D-glucose,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1OC(=O)C1=CC=CC=C1	2884.3	Semi standard non polar	33892256
2-O-Benzoyl-D-glucose,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1OC(=O)C1=CC=CC=C1	2898.9	Semi standard non polar	33892256
2-O-Benzoyl-D-glucose,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(CO)OC(O)C(OC(=O)C2=CC=CC=C2)C1O[Si](C)(C)C(C)(C)C	2898.6	Semi standard non polar	33892256
2-O-Benzoyl-D-glucose,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(O[Si](C)(C)C(C)(C)C)C(OC(=O)C2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)C1O	3095.0	Semi standard non polar	33892256
2-O-Benzoyl-D-glucose,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(O[Si](C)(C)C(C)(C)C)C(OC(=O)C2=CC=CC=C2)C(O)C1O[Si](C)(C)C(C)(C)C	3075.6	Semi standard non polar	33892256
2-O-Benzoyl-D-glucose,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(O)C(OC(=O)C2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3106.8	Semi standard non polar	33892256
2-O-Benzoyl-D-glucose,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1OC(=O)C1=CC=CC=C1	3074.1	Semi standard non polar	33892256
2-O-Benzoyl-D-glucose,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(O[Si](C)(C)C(C)(C)C)C(OC(=O)C2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3239.0	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 - 2-O-Benzoyl-D-glucose GC-MS (Non-derivatized) - 70eV, Positive	splash10-06du-9650000000-fe6356bfbbc2c7eaacf8	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-O-Benzoyl-D-glucose GC-MS (4 TMS) - 70eV, Positive	splash10-0a4i-2911420000-5752c5707037392a2d23	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-O-Benzoyl-D-glucose GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-O-Benzoyl-D-glucose 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 - 2-O-Benzoyl-D-glucose 10V, Positive-QTOF	splash10-06ri-0980000000-4c310ba998d06272e33e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-O-Benzoyl-D-glucose 20V, Positive-QTOF	splash10-0bt9-1930000000-5e4fd9f7d37f455a2f6f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-O-Benzoyl-D-glucose 40V, Positive-QTOF	splash10-0a4i-6900000000-08aad7e1c69aa40efa5d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-O-Benzoyl-D-glucose 10V, Negative-QTOF	splash10-0089-3980000000-ea4be98e95a6d7cf5f32	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-O-Benzoyl-D-glucose 20V, Negative-QTOF	splash10-00di-5920000000-a16af89f947a46311fd8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-O-Benzoyl-D-glucose 40V, Negative-QTOF	splash10-00b9-9700000000-c65d8cb882fb4b4cf9dd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-O-Benzoyl-D-glucose 10V, Negative-QTOF	splash10-001i-0290000000-be73f66148b7d029fac9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-O-Benzoyl-D-glucose 20V, Negative-QTOF	splash10-00fr-3910000000-438dce2e290737e06ee2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-O-Benzoyl-D-glucose 40V, Negative-QTOF	splash10-004i-9400000000-911c91c34fdc15061c12	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-O-Benzoyl-D-glucose 10V, Positive-QTOF	splash10-014s-0190000000-e1f3ed67bb5c34097451	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-O-Benzoyl-D-glucose 20V, Positive-QTOF	splash10-05n0-0950000000-019dba57739816d83107	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-O-Benzoyl-D-glucose 40V, Positive-QTOF	splash10-056r-5900000000-482e8a6dabf2c5221953	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB013136

KNApSAcK ID

Not Available

Chemspider ID

15225620

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14704603

PDB ID

Not Available

ChEBI ID

168049

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.. .

Showing metabocard for 2-O-Benzoyl-D-glucose (HMDB0034618)

MOL for HMDB0034618 (2-O-Benzoyl-D-glucose)

3D MOL for HMDB0034618 (2-O-Benzoyl-D-glucose)

3D SDF for HMDB0034618 (2-O-Benzoyl-D-glucose)

3D-SDF for HMDB0034618 (2-O-Benzoyl-D-glucose)

PDB for HMDB0034618 (2-O-Benzoyl-D-glucose)

3D PDB for HMDB0034618 (2-O-Benzoyl-D-glucose)

SMILES for HMDB0034618 (2-O-Benzoyl-D-glucose)

INCHI for HMDB0034618 (2-O-Benzoyl-D-glucose)

Structure for HMDB0034618 (2-O-Benzoyl-D-glucose)

3D Structure for HMDB0034618 (2-O-Benzoyl-D-glucose)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra