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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:37:33 UTC

Update Date

2022-03-07 02:55:43 UTC

HMDB ID

HMDB0038333

Secondary Accession Numbers

HMDB38333

Metabolite Identification

Common Name

2-Hydroxyphenylacetic acid O-b-D-glucoside

Description

2-Hydroxyphenylacetic acid O-b-D-glucoside belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. 2-Hydroxyphenylacetic acid O-b-D-glucoside has been detected, but not quantified in, fruits. This could make 2-hydroxyphenylacetic acid O-b-D-glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Hydroxyphenylacetic acid O-b-D-glucoside.

Structure

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

HMDB0038333
     RDKit          3D
2-Hydroxyphenylacetic acid O-b-D-glucoside
 40 41  0  0  0  0  0  0  0  0999 V2000
    3.2089    1.8123    0.6198 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3091    1.8678   -0.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5033    3.1152   -1.2006 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2166    0.6179   -1.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0094   -0.5468   -0.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0967   -1.3648   -0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9789   -2.4450    0.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7698   -2.7003    1.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6681   -1.8696    0.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7806   -0.7914    0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7180    0.0149   -0.1850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5915   -0.0546    0.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4679   -0.3534   -0.7792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7000   -0.5910   -0.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6664   -1.2595   -1.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1893   -2.4847   -1.5757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3344    0.6870    0.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2045    1.1339   -0.6761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3295    1.7541    0.6401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7936    2.4662    1.7481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9655    1.2380    0.9648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7894    1.0486    2.3398 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1049    3.9165   -0.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1632    0.4867   -1.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4055    0.6435   -2.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0532   -1.1376   -0.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8347   -3.0952    0.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6903   -3.5447    1.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7743   -2.1603    1.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6996   -0.8911    1.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5380   -1.2813    0.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6151   -1.4869   -0.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9588   -0.5804   -1.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1824   -3.0913   -0.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9634    0.4161    1.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9998    2.0744   -0.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2986    2.4974   -0.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4039    2.0833    2.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2273    2.0071    0.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3667    1.8489    2.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 10  5  1  0
 21 12  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  6 26  1  0
  7 27  1  0
  8 28  1  0
  9 29  1  0
 12 30  1  0
 14 31  1  0
 15 32  1  0
 15 33  1  0
 16 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
M  END


  Mrv0541 05061310232D          

 22 23  0  0  0  0            999 V2000
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    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
  7  3  2  0  0  0  0
  7  5  1  0  0  0  0
  8  4  2  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
 10  5  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15  6  1  0  0  0  0
 16 10  2  0  0  0  0
 17 10  1  0  0  0  0
 18 11  1  0  0  0  0
 19 12  1  0  0  0  0
 20 13  1  0  0  0  0
 21  8  1  0  0  0  0
 21 14  1  0  0  0  0
 22  9  1  0  0  0  0
 22 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038333

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2=CC=CC=C2CC(O)=O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C14H18O8/c15-6-9-11(18)12(19)13(20)14(22-9)21-8-4-2-1-3-7(8)5-10(16)17/h1-4,9,11-15,18-20H,5-6H2,(H,16,17)

> <INCHI_KEY>
XEYDWXMYBFXGFT-UHFFFAOYSA-N

> <FORMULA>
C14H18O8

> <MOLECULAR_WEIGHT>
314.2879

> <EXACT_MASS>
314.100167552

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
29.80237689294379

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)acetic acid

> <ALOGPS_LOGP>
-0.83

> <JCHEM_LOGP>
-0.9606393096666661

> <ALOGPS_LOGS>
-1.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.200128787195162

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7330897989169793

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092344868096

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
71.49090000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038333
     RDKit          3D
2-Hydroxyphenylacetic acid O-b-D-glucoside
 40 41  0  0  0  0  0  0  0  0999 V2000
    3.2089    1.8123    0.6198 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3091    1.8678   -0.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5033    3.1152   -1.2006 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2166    0.6179   -1.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0094   -0.5468   -0.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0967   -1.3648   -0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9789   -2.4450    0.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7698   -2.7003    1.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6681   -1.8696    0.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7806   -0.7914    0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7180    0.0149   -0.1850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5915   -0.0546    0.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4679   -0.3534   -0.7792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7000   -0.5910   -0.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6664   -1.2595   -1.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1893   -2.4847   -1.5757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3344    0.6870    0.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2045    1.1339   -0.6761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3295    1.7541    0.6401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7936    2.4662    1.7481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9655    1.2380    0.9648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7894    1.0486    2.3398 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1049    3.9165   -0.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1632    0.4867   -1.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4055    0.6435   -2.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0532   -1.1376   -0.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8347   -3.0952    0.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6903   -3.5447    1.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7743   -2.1603    1.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6996   -0.8911    1.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5380   -1.2813    0.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6151   -1.4869   -0.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9588   -0.5804   -1.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1824   -3.0913   -0.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9634    0.4161    1.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9998    2.0744   -0.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2986    2.4974   -0.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4039    2.0833    2.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2273    2.0071    0.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3667    1.8489    2.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 10  5  1  0
 21 12  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  6 26  1  0
  7 27  1  0
  8 28  1  0
  9 29  1  0
 12 30  1  0
 14 31  1  0
 15 32  1  0
 15 33  1  0
 16 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
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      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000  10.780   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.335   9.240   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -5.335   9.240   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -2.667   9.240   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       4.001  11.550   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       1.334  13.090   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -1.334  11.550   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -1.334   8.470   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       1.334   8.470   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    7                                                       
CONECT    4    2    8                                                       
CONECT    5    7   10                                                       
CONECT    6    9   15                                                       
CONECT    7    3    5    8                                                  
CONECT    8    4    7   21                                                  
CONECT    9    6   11   22                                                  
CONECT   10    5   16   17                                                  
CONECT   11    9   12   18                                                  
CONECT   12   11   13   19                                                  
CONECT   13   12   14   20                                                  
CONECT   14   13   21   22                                                  
CONECT   15    6                                                            
CONECT   16   10                                                            
CONECT   17   10                                                            
CONECT   18   11                                                            
CONECT   19   12                                                            
CONECT   20   13                                                            
CONECT   21    8   14                                                       
CONECT   22    9   14                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   46    0
END

COMPND    HMDB0038333
HETATM    1  O1  UNL     1       3.209   1.812   0.620  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.309   1.868  -0.631  1.00  0.00           C  
HETATM    3  O2  UNL     1       3.503   3.115  -1.201  1.00  0.00           O  
HETATM    4  C2  UNL     1       3.217   0.618  -1.424  1.00  0.00           C  
HETATM    5  C3  UNL     1       3.009  -0.547  -0.499  1.00  0.00           C  
HETATM    6  C4  UNL     1       4.097  -1.365  -0.238  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.979  -2.445   0.603  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.770  -2.700   1.179  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.668  -1.870   0.914  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.781  -0.791   0.076  1.00  0.00           C  
HETATM   11  O3  UNL     1       0.718   0.015  -0.185  1.00  0.00           O  
HETATM   12  C9  UNL     1      -0.591  -0.055   0.292  1.00  0.00           C  
HETATM   13  O4  UNL     1      -1.468  -0.353  -0.779  1.00  0.00           O  
HETATM   14  C10 UNL     1      -2.700  -0.591  -0.173  1.00  0.00           C  
HETATM   15  C11 UNL     1      -3.666  -1.260  -1.128  1.00  0.00           C  
HETATM   16  O5  UNL     1      -3.189  -2.485  -1.576  1.00  0.00           O  
HETATM   17  C12 UNL     1      -3.334   0.687   0.324  1.00  0.00           C  
HETATM   18  O6  UNL     1      -4.204   1.134  -0.676  1.00  0.00           O  
HETATM   19  C13 UNL     1      -2.330   1.754   0.640  1.00  0.00           C  
HETATM   20  O7  UNL     1      -2.794   2.466   1.748  1.00  0.00           O  
HETATM   21  C14 UNL     1      -0.966   1.238   0.965  1.00  0.00           C  
HETATM   22  O8  UNL     1      -0.789   1.049   2.340  1.00  0.00           O  
HETATM   23  H1  UNL     1       3.105   3.916  -0.763  1.00  0.00           H  
HETATM   24  H2  UNL     1       4.163   0.487  -1.985  1.00  0.00           H  
HETATM   25  H3  UNL     1       2.406   0.644  -2.180  1.00  0.00           H  
HETATM   26  H4  UNL     1       5.053  -1.138  -0.713  1.00  0.00           H  
HETATM   27  H5  UNL     1       4.835  -3.095   0.813  1.00  0.00           H  
HETATM   28  H6  UNL     1       2.690  -3.545   1.834  1.00  0.00           H  
HETATM   29  H7  UNL     1       0.774  -2.160   1.414  1.00  0.00           H  
HETATM   30  H8  UNL     1      -0.700  -0.891   1.002  1.00  0.00           H  
HETATM   31  H9  UNL     1      -2.538  -1.281   0.684  1.00  0.00           H  
HETATM   32  H10 UNL     1      -4.615  -1.487  -0.566  1.00  0.00           H  
HETATM   33  H11 UNL     1      -3.959  -0.580  -1.955  1.00  0.00           H  
HETATM   34  H12 UNL     1      -3.182  -3.091  -0.776  1.00  0.00           H  
HETATM   35  H13 UNL     1      -3.963   0.416   1.199  1.00  0.00           H  
HETATM   36  H14 UNL     1      -4.000   2.074  -0.881  1.00  0.00           H  
HETATM   37  H15 UNL     1      -2.299   2.497  -0.202  1.00  0.00           H  
HETATM   38  H16 UNL     1      -2.404   2.083   2.575  1.00  0.00           H  
HETATM   39  H17 UNL     1      -0.227   2.007   0.666  1.00  0.00           H  
HETATM   40  H18 UNL     1      -0.367   1.849   2.762  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   23
CONECT    4    5   24   25
CONECT    5    6    6   10
CONECT    6    7   26
CONECT    7    8    8   27
CONECT    8    9   28
CONECT    9   10   10   29
CONECT   10   11
CONECT   11   12
CONECT   12   13   21   30
CONECT   13   14
CONECT   14   15   17   31
CONECT   15   16   32   33
CONECT   16   34
CONECT   17   18   19   35
CONECT   18   36
CONECT   19   20   21   37
CONECT   20   38
CONECT   21   22   39
CONECT   22   40
END

HMDB0038333
     RDKit          3D
2-Hydroxyphenylacetic acid O-b-D-glucoside
 40 41  0  0  0  0  0  0  0  0999 V2000
    3.2089    1.8123    0.6198 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3091    1.8678   -0.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5033    3.1152   -1.2006 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2166    0.6179   -1.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0094   -0.5468   -0.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0967   -1.3648   -0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9789   -2.4450    0.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7698   -2.7003    1.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6681   -1.8696    0.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7806   -0.7914    0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7180    0.0149   -0.1850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5915   -0.0546    0.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4679   -0.3534   -0.7792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7000   -0.5910   -0.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6664   -1.2595   -1.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1893   -2.4847   -1.5757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3344    0.6870    0.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2045    1.1339   -0.6761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3295    1.7541    0.6401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7936    2.4662    1.7481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9655    1.2380    0.9648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7894    1.0486    2.3398 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1049    3.9165   -0.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1632    0.4867   -1.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4055    0.6435   -2.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0532   -1.1376   -0.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8347   -3.0952    0.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6903   -3.5447    1.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7743   -2.1603    1.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6996   -0.8911    1.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5380   -1.2813    0.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6151   -1.4869   -0.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9588   -0.5804   -1.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1824   -3.0913   -0.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9634    0.4161    1.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9998    2.0744   -0.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2986    2.4974   -0.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4039    2.0833    2.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2273    2.0071    0.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3667    1.8489    2.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 10  5  1  0
 21 12  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  6 26  1  0
  7 27  1  0
  8 28  1  0
  9 29  1  0
 12 30  1  0
 14 31  1  0
 15 32  1  0
 15 33  1  0
 16 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
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-Hydroxyphenylacetate O-b-D-glucoside	Generator
2-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)acetate	Generator

Chemical Formula

C₁₄H₁₈O₈

Average Molecular Weight

314.2879

Monoisotopic Molecular Weight

314.100167552

IUPAC Name

2-(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)acetic acid

Traditional Name

(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)acetic acid

CAS Registry Number

Not Available

SMILES

OCC1OC(OC2=CC=CC=C2CC(O)=O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C14H18O8/c15-6-9-11(18)12(19)13(20)14(22-9)21-8-4-2-1-3-7(8)5-10(16)17/h1-4,9,11-15,18-20H,5-6H2,(H,16,17)

InChI Key

XEYDWXMYBFXGFT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Hexose monosaccharide
O-glycosyl compound
Phenoxy compound
Phenol ether
Monocyclic benzene moiety
Monosaccharide
Oxane
Benzenoid
Secondary alcohol
Polyol
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Acetal
Organoheterocyclic compound
Hydrocarbon derivative
Alcohol
Organic oxide
Carbonyl group
Primary alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0038333)
Cytoplasm (HMDB: HMDB0038333)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038333)

Source

Exogenous

Food

Food (HMDB: HMDB0038333)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0038333)

Not Available

Nutrient (HMDB: HMDB0038333)

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	11.8 g/L	ALOGPS
logP	-0.83	ALOGPS
logP	-0.96	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	3.73	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	136.68 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	71.49 m³·mol⁻¹	ChemAxon
Polarizability	29.8 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]+	173.236	31661259
DarkChem	[M-H]-	166.559	31661259
DeepCCS	[M+H]+	165.021	30932474
DeepCCS	[M-H]-	162.663	30932474
DeepCCS	[M-2H]-	195.64	30932474
DeepCCS	[M+Na]+	171.114	30932474
AllCCS	[M+H]+	172.5	32859911
AllCCS	[M+H-H2O]+	169.3	32859911
AllCCS	[M+NH4]+	175.4	32859911
AllCCS	[M+Na]+	176.3	32859911
AllCCS	[M-H]-	169.0	32859911
AllCCS	[M+Na-2H]-	168.9	32859911
AllCCS	[M+HCOO]-	169.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Hydroxyphenylacetic acid O-b-D-glucoside	OCC1OC(OC2=CC=CC=C2CC(O)=O)C(O)C(O)C1O	4365.8	Standard polar	33892256
2-Hydroxyphenylacetic acid O-b-D-glucoside	OCC1OC(OC2=CC=CC=C2CC(O)=O)C(O)C(O)C1O	2935.3	Standard non polar	33892256
2-Hydroxyphenylacetic acid O-b-D-glucoside	OCC1OC(OC2=CC=CC=C2CC(O)=O)C(O)C(O)C1O	2749.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Hydroxyphenylacetic acid O-b-D-glucoside,1TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=CC=C2CC(=O)O)C(O)C(O)C1O	2758.0	Semi standard non polar	33892256
2-Hydroxyphenylacetic acid O-b-D-glucoside,1TMS,isomer #2	C[Si](C)(C)OC(=O)CC1=CC=CC=C1OC1OC(CO)C(O)C(O)C1O	2712.8	Semi standard non polar	33892256
2-Hydroxyphenylacetic acid O-b-D-glucoside,1TMS,isomer #3	C[Si](C)(C)OC1C(OC2=CC=CC=C2CC(=O)O)OC(CO)C(O)C1O	2741.5	Semi standard non polar	33892256
2-Hydroxyphenylacetic acid O-b-D-glucoside,1TMS,isomer #4	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC=CC=C2CC(=O)O)C1O	2722.3	Semi standard non polar	33892256
2-Hydroxyphenylacetic acid O-b-D-glucoside,1TMS,isomer #5	C[Si](C)(C)OC1C(CO)OC(OC2=CC=CC=C2CC(=O)O)C(O)C1O	2744.9	Semi standard non polar	33892256
2-Hydroxyphenylacetic acid O-b-D-glucoside,2TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=CC=C2CC(=O)O[Si](C)(C)C)C(O)C(O)C1O	2663.9	Semi standard non polar	33892256
2-Hydroxyphenylacetic acid O-b-D-glucoside,2TMS,isomer #10	C[Si](C)(C)OC1C(CO)OC(OC2=CC=CC=C2CC(=O)O)C(O)C1O[Si](C)(C)C	2708.5	Semi standard non polar	33892256
2-Hydroxyphenylacetic acid O-b-D-glucoside,2TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC=CC=C2CC(=O)O)C(O[Si](C)(C)C)C(O)C1O	2726.3	Semi standard non polar	33892256
2-Hydroxyphenylacetic acid O-b-D-glucoside,2TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC=CC=C2CC(=O)O)C(O)C(O[Si](C)(C)C)C1O	2706.0	Semi standard non polar	33892256
2-Hydroxyphenylacetic acid O-b-D-glucoside,2TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC=CC=C2CC(=O)O)C(O)C(O)C1O[Si](C)(C)C	2721.4	Semi standard non polar	33892256
2-Hydroxyphenylacetic acid O-b-D-glucoside,2TMS,isomer #5	C[Si](C)(C)OC(=O)CC1=CC=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	2651.1	Semi standard non polar	33892256
2-Hydroxyphenylacetic acid O-b-D-glucoside,2TMS,isomer #6	C[Si](C)(C)OC(=O)CC1=CC=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	2646.2	Semi standard non polar	33892256
2-Hydroxyphenylacetic acid O-b-D-glucoside,2TMS,isomer #7	C[Si](C)(C)OC(=O)CC1=CC=CC=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	2654.6	Semi standard non polar	33892256
2-Hydroxyphenylacetic acid O-b-D-glucoside,2TMS,isomer #8	C[Si](C)(C)OC1C(CO)OC(OC2=CC=CC=C2CC(=O)O)C(O[Si](C)(C)C)C1O	2712.6	Semi standard non polar	33892256
2-Hydroxyphenylacetic acid O-b-D-glucoside,2TMS,isomer #9	C[Si](C)(C)OC1C(OC2=CC=CC=C2CC(=O)O)OC(CO)C(O)C1O[Si](C)(C)C	2732.9	Semi standard non polar	33892256
2-Hydroxyphenylacetic acid O-b-D-glucoside,3TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=CC=C2CC(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2635.5	Semi standard non polar	33892256
2-Hydroxyphenylacetic acid O-b-D-glucoside,3TMS,isomer #10	C[Si](C)(C)OC1C(CO)OC(OC2=CC=CC=C2CC(=O)O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2728.9	Semi standard non polar	33892256
2-Hydroxyphenylacetic acid O-b-D-glucoside,3TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC=CC=C2CC(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2614.9	Semi standard non polar	33892256
2-Hydroxyphenylacetic acid O-b-D-glucoside,3TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC=CC=C2CC(=O)O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2628.6	Semi standard non polar	33892256
2-Hydroxyphenylacetic acid O-b-D-glucoside,3TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC=CC=C2CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2716.4	Semi standard non polar	33892256
2-Hydroxyphenylacetic acid O-b-D-glucoside,3TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2=CC=CC=C2CC(=O)O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2733.3	Semi standard non polar	33892256
2-Hydroxyphenylacetic acid O-b-D-glucoside,3TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC=CC=C2CC(=O)O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2708.6	Semi standard non polar	33892256
2-Hydroxyphenylacetic acid O-b-D-glucoside,3TMS,isomer #7	C[Si](C)(C)OC(=O)CC1=CC=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2603.0	Semi standard non polar	33892256
2-Hydroxyphenylacetic acid O-b-D-glucoside,3TMS,isomer #8	C[Si](C)(C)OC(=O)CC1=CC=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2623.8	Semi standard non polar	33892256
2-Hydroxyphenylacetic acid O-b-D-glucoside,3TMS,isomer #9	C[Si](C)(C)OC(=O)CC1=CC=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2616.2	Semi standard non polar	33892256
2-Hydroxyphenylacetic acid O-b-D-glucoside,4TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=CC=C2CC(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2627.3	Semi standard non polar	33892256
2-Hydroxyphenylacetic acid O-b-D-glucoside,4TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2=CC=CC=C2CC(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2668.4	Semi standard non polar	33892256
2-Hydroxyphenylacetic acid O-b-D-glucoside,4TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC=CC=C2CC(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2630.0	Semi standard non polar	33892256
2-Hydroxyphenylacetic acid O-b-D-glucoside,4TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2=CC=CC=C2CC(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2758.0	Semi standard non polar	33892256
2-Hydroxyphenylacetic acid O-b-D-glucoside,4TMS,isomer #5	C[Si](C)(C)OC(=O)CC1=CC=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2605.6	Semi standard non polar	33892256
2-Hydroxyphenylacetic acid O-b-D-glucoside,5TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2=CC=CC=C2CC(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2675.6	Semi standard non polar	33892256
2-Hydroxyphenylacetic acid O-b-D-glucoside,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC=C2CC(=O)O)C(O)C(O)C1O	3007.2	Semi standard non polar	33892256
2-Hydroxyphenylacetic acid O-b-D-glucoside,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC1=CC=CC=C1OC1OC(CO)C(O)C(O)C1O	2989.9	Semi standard non polar	33892256
2-Hydroxyphenylacetic acid O-b-D-glucoside,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=CC=C2CC(=O)O)OC(CO)C(O)C1O	3016.6	Semi standard non polar	33892256
2-Hydroxyphenylacetic acid O-b-D-glucoside,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC=CC=C2CC(=O)O)C1O	3002.5	Semi standard non polar	33892256
2-Hydroxyphenylacetic acid O-b-D-glucoside,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=CC=C2CC(=O)O)C(O)C1O	3016.2	Semi standard non polar	33892256
2-Hydroxyphenylacetic acid O-b-D-glucoside,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC=C2CC(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3154.0	Semi standard non polar	33892256
2-Hydroxyphenylacetic acid O-b-D-glucoside,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=CC=C2CC(=O)O)C(O)C1O[Si](C)(C)C(C)(C)C	3204.7	Semi standard non polar	33892256
2-Hydroxyphenylacetic acid O-b-D-glucoside,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC=C2CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3198.4	Semi standard non polar	33892256
2-Hydroxyphenylacetic acid O-b-D-glucoside,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC=C2CC(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3199.5	Semi standard non polar	33892256
2-Hydroxyphenylacetic acid O-b-D-glucoside,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC=C2CC(=O)O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3201.1	Semi standard non polar	33892256
2-Hydroxyphenylacetic acid O-b-D-glucoside,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CC1=CC=CC=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3179.9	Semi standard non polar	33892256
2-Hydroxyphenylacetic acid O-b-D-glucoside,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)CC1=CC=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3163.6	Semi standard non polar	33892256
2-Hydroxyphenylacetic acid O-b-D-glucoside,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)CC1=CC=CC=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3183.3	Semi standard non polar	33892256
2-Hydroxyphenylacetic acid O-b-D-glucoside,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=CC=C2CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C1O	3202.4	Semi standard non polar	33892256
2-Hydroxyphenylacetic acid O-b-D-glucoside,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=CC=C2CC(=O)O)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	3219.6	Semi standard non polar	33892256
2-Hydroxyphenylacetic acid O-b-D-glucoside,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC=C2CC(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3350.8	Semi standard non polar	33892256
2-Hydroxyphenylacetic acid O-b-D-glucoside,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=CC=C2CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3376.8	Semi standard non polar	33892256
2-Hydroxyphenylacetic acid O-b-D-glucoside,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC=C2CC(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3343.4	Semi standard non polar	33892256
2-Hydroxyphenylacetic acid O-b-D-glucoside,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC=C2CC(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3351.4	Semi standard non polar	33892256
2-Hydroxyphenylacetic acid O-b-D-glucoside,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC=C2CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3397.8	Semi standard non polar	33892256
2-Hydroxyphenylacetic acid O-b-D-glucoside,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC=C2CC(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3413.8	Semi standard non polar	33892256
2-Hydroxyphenylacetic acid O-b-D-glucoside,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC=C2CC(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3397.3	Semi standard non polar	33892256
2-Hydroxyphenylacetic acid O-b-D-glucoside,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)CC1=CC=CC=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3356.4	Semi standard non polar	33892256
2-Hydroxyphenylacetic acid O-b-D-glucoside,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)CC1=CC=CC=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3363.5	Semi standard non polar	33892256
2-Hydroxyphenylacetic acid O-b-D-glucoside,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)CC1=CC=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3362.7	Semi standard non polar	33892256
2-Hydroxyphenylacetic acid O-b-D-glucoside,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC=C2CC(=O)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)C1O	3542.0	Semi standard non polar	33892256
2-Hydroxyphenylacetic acid O-b-D-glucoside,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC=C2CC(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3588.7	Semi standard non polar	33892256
2-Hydroxyphenylacetic acid O-b-D-glucoside,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC=C2CC(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3542.9	Semi standard non polar	33892256
2-Hydroxyphenylacetic acid O-b-D-glucoside,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC=C2CC(=O)O)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	3607.4	Semi standard non polar	33892256
2-Hydroxyphenylacetic acid O-b-D-glucoside,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CC1=CC=CC=C1OC1OC(CO)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	3527.6	Semi standard non polar	33892256
2-Hydroxyphenylacetic acid O-b-D-glucoside,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=CC=C2CC(=O)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)C1O[Si](C)(C)C(C)(C)C	3735.0	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-Hydroxyphenylacetic acid O-b-D-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0k9t-4970000000-f5fe7b314fc7ce0993d5	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Hydroxyphenylacetic acid O-b-D-glucoside GC-MS (5 TMS) - 70eV, Positive	splash10-0bt9-1220139000-6b2e2ba06b5de18525e8	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Hydroxyphenylacetic acid O-b-D-glucoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Hydroxyphenylacetic acid O-b-D-glucoside 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-Hydroxyphenylacetic acid O-b-D-glucoside 10V, Positive-QTOF	splash10-0uy1-0973000000-1d6e3f6b8fee33e4e566	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxyphenylacetic acid O-b-D-glucoside 20V, Positive-QTOF	splash10-0zg0-1910000000-d70600c84978e0d32100	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxyphenylacetic acid O-b-D-glucoside 40V, Positive-QTOF	splash10-0pbi-3900000000-ab2d4c4d636fcefb5551	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxyphenylacetic acid O-b-D-glucoside 10V, Negative-QTOF	splash10-0ik9-1966000000-c3df3aacc045ab8f7d03	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxyphenylacetic acid O-b-D-glucoside 20V, Negative-QTOF	splash10-0zfr-2920000000-d7a723073d588b6863ee	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxyphenylacetic acid O-b-D-glucoside 40V, Negative-QTOF	splash10-0pbc-8900000000-c36717093ffe7f81ec69	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxyphenylacetic acid O-b-D-glucoside 10V, Positive-QTOF	splash10-000b-0961000000-4a4dee5ed7c5d5e30908	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxyphenylacetic acid O-b-D-glucoside 20V, Positive-QTOF	splash10-000j-1950000000-4fe05842dfa40d007ff9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxyphenylacetic acid O-b-D-glucoside 40V, Positive-QTOF	splash10-0a4j-9710000000-c8caffdc36e3d89c9dee	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxyphenylacetic acid O-b-D-glucoside 10V, Negative-QTOF	splash10-053b-0960000000-2dbab3b53ca81a556854	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxyphenylacetic acid O-b-D-glucoside 20V, Negative-QTOF	splash10-0pb9-3930000000-5a7c4e0ecf784b98bff4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxyphenylacetic acid O-b-D-glucoside 40V, Negative-QTOF	splash10-0a5c-4900000000-2cda100f4347bb656800	2021-09-23	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

FDB017668

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

76503563

PDB ID

Not Available

ChEBI ID

175024

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-Hydroxyphenylacetic acid O-b-D-glucoside (HMDB0038333)

MOL for HMDB0038333 (2-Hydroxyphenylacetic acid O-b-D-glucoside)

3D MOL for HMDB0038333 (2-Hydroxyphenylacetic acid O-b-D-glucoside)

3D SDF for HMDB0038333 (2-Hydroxyphenylacetic acid O-b-D-glucoside)

3D-SDF for HMDB0038333 (2-Hydroxyphenylacetic acid O-b-D-glucoside)

PDB for HMDB0038333 (2-Hydroxyphenylacetic acid O-b-D-glucoside)

3D PDB for HMDB0038333 (2-Hydroxyphenylacetic acid O-b-D-glucoside)

SMILES for HMDB0038333 (2-Hydroxyphenylacetic acid O-b-D-glucoside)

INCHI for HMDB0038333 (2-Hydroxyphenylacetic acid O-b-D-glucoside)

Structure for HMDB0038333 (2-Hydroxyphenylacetic acid O-b-D-glucoside)

3D Structure for HMDB0038333 (2-Hydroxyphenylacetic acid O-b-D-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra