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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:32:50 UTC

Update Date

2022-03-07 02:52:18 UTC

HMDB ID

HMDB0029819

Secondary Accession Numbers

HMDB29819

Metabolite Identification

Common Name

2-Phenylethyl beta-D-glucopyranoside

Description

2-Phenylethyl beta-D-glucopyranoside belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. 2-Phenylethyl beta-D-glucopyranoside has been detected, but not quantified in, several different foods, such as alcoholic beverages, fruits, green vegetables, and herbs and spices. This could make 2-phenylethyl beta-D-glucopyranoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Phenylethyl beta-D-glucopyranoside.

Structure

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

HMDB0029819
     RDKit          3D
2-Phenylethyl beta-D-glucopyranoside
 40 41  0  0  0  0  0  0  0  0999 V2000
   -2.9193   -2.7363   -0.5315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2912   -1.5073    0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1235   -0.4214   -1.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8594   -0.2606   -1.4965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9149    0.2014   -0.6177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5137   -0.7778    0.2627 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8249   -1.1223    0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7148   -0.0051    0.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1565   -0.2888    0.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8173   -0.0948   -0.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1690   -0.3276   -0.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8935   -0.7738    0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2359   -0.9686    1.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8884   -0.7302    1.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3332    1.4005    0.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9128    2.5702   -0.4593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7777    1.5084    0.4625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1584    2.8659    0.5690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6708    0.8969   -0.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9650    0.7436   -0.1047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1777   -2.5305   -1.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3718   -1.5122    0.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6771   -1.3577    0.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7542   -0.7471   -1.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0378    0.5087   -1.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9406   -2.0289    0.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0628   -1.4677   -0.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4857    0.3348    1.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5463    0.8903   -0.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2909    0.2570   -1.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7100   -0.1846   -1.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9360   -0.9582    0.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7698   -1.3169    2.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3365   -0.8724    2.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7810    1.3939    1.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1663    3.3386    0.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0434    1.0520    1.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1570    3.2441   -0.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7152    1.5713   -1.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4576    0.2136   -0.8049 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  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  5 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19  3  1  0
 14  9  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  5 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
M  END


  Mrv0541 02241207542D          

 20 21  0  0  0  0            999 V2000
    0.4387   -0.1628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2406   -0.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2406   -1.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4387   -1.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2011   -1.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0031   -1.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0031   -2.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2011   -3.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4387   -2.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3880    0.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0801    1.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0388    1.9285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3056    2.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3878    1.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3479    1.0319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8133    0.7297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7310    2.3748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2643    3.1274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1211    2.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8133    1.7871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029819

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OCCC2=CC=CC=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C14H20O6/c15-8-10-11(16)12(17)13(18)14(20-10)19-7-6-9-4-2-1-3-5-9/h1-5,10-18H,6-8H2

> <INCHI_KEY>
MLRIJUWUQTVDQE-UHFFFAOYSA-N

> <FORMULA>
C14H20O6

> <MOLECULAR_WEIGHT>
284.305

> <EXACT_MASS>
284.125988372

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
29.27744890957053

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(hydroxymethyl)-6-(2-phenylethoxy)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.41

> <JCHEM_LOGP>
-0.27627839200000043

> <ALOGPS_LOGS>
-1.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200250835140363

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.21097236237618

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083411880946

> <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001

> <JCHEM_REFRACTIVITY>
70.04220000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.66e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(hydroxymethyl)-6-(2-phenylethoxy)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029819
     RDKit          3D
2-Phenylethyl beta-D-glucopyranoside
 40 41  0  0  0  0  0  0  0  0999 V2000
   -2.9193   -2.7363   -0.5315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2912   -1.5073    0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1235   -0.4214   -1.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8594   -0.2606   -1.4965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9149    0.2014   -0.6177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5137   -0.7778    0.2627 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8249   -1.1223    0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7148   -0.0051    0.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1565   -0.2888    0.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8173   -0.0948   -0.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1690   -0.3276   -0.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8935   -0.7738    0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2359   -0.9686    1.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8884   -0.7302    1.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3332    1.4005    0.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9128    2.5702   -0.4593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7777    1.5084    0.4625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1584    2.8659    0.5690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6708    0.8969   -0.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9650    0.7436   -0.1047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1777   -2.5305   -1.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3718   -1.5122    0.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6771   -1.3577    0.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7542   -0.7471   -1.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0378    0.5087   -1.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9406   -2.0289    0.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0628   -1.4677   -0.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4857    0.3348    1.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5463    0.8903   -0.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2909    0.2570   -1.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7100   -0.1846   -1.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9360   -0.9582    0.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7698   -1.3169    2.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3365   -0.8724    2.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7810    1.3939    1.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1663    3.3386    0.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0434    1.0520    1.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1570    3.2441   -0.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7152    1.5713   -1.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4576    0.2136   -0.8049 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  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  5 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19  3  1  0
 14  9  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  5 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       0.819  -0.304   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.316  -1.050   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.316  -2.695   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.819  -3.444   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.375  -2.695   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.872  -3.444   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.872  -5.090   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.375  -5.838   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.819  -5.090   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.724   1.231   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.016   2.065   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.939   3.600   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.570   4.302   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.724   3.467   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.649   1.926   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       3.385   1.362   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       3.231   4.433   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       0.493   5.838   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.093   4.169   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -3.385   3.336   0.000  0.00  0.00           O+0
CONECT    1    2   10                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    4    8                                                       
CONECT   10    1   11   15                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13   17                                                  
CONECT   13   12   14   18                                                  
CONECT   14   13   15   19                                                  
CONECT   15   10   14                                                       
CONECT   16   11                                                            
CONECT   17   12                                                            
CONECT   18   13                                                            
CONECT   19   14   20                                                       
CONECT   20   19                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   42    0
END

COMPND    HMDB0029819
HETATM    1  O1  UNL     1      -2.919  -2.736  -0.531  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.291  -1.507   0.008  1.00  0.00           C  
HETATM    3  C2  UNL     1      -3.124  -0.421  -1.021  1.00  0.00           C  
HETATM    4  O2  UNL     1      -1.859  -0.261  -1.497  1.00  0.00           O  
HETATM    5  C3  UNL     1      -0.915   0.201  -0.618  1.00  0.00           C  
HETATM    6  O3  UNL     1      -0.514  -0.778   0.263  1.00  0.00           O  
HETATM    7  C4  UNL     1       0.825  -1.122   0.215  1.00  0.00           C  
HETATM    8  C5  UNL     1       1.715  -0.005   0.544  1.00  0.00           C  
HETATM    9  C6  UNL     1       3.157  -0.289   0.518  1.00  0.00           C  
HETATM   10  C7  UNL     1       3.817  -0.095  -0.678  1.00  0.00           C  
HETATM   11  C8  UNL     1       5.169  -0.328  -0.824  1.00  0.00           C  
HETATM   12  C9  UNL     1       5.893  -0.774   0.272  1.00  0.00           C  
HETATM   13  C10 UNL     1       5.236  -0.969   1.469  1.00  0.00           C  
HETATM   14  C11 UNL     1       3.888  -0.730   1.591  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.333   1.400   0.180  1.00  0.00           C  
HETATM   16  O4  UNL     1      -0.913   2.570  -0.459  1.00  0.00           O  
HETATM   17  C13 UNL     1      -2.778   1.508   0.462  1.00  0.00           C  
HETATM   18  O5  UNL     1      -3.158   2.866   0.569  1.00  0.00           O  
HETATM   19  C14 UNL     1      -3.671   0.897  -0.581  1.00  0.00           C  
HETATM   20  O6  UNL     1      -4.965   0.744  -0.105  1.00  0.00           O  
HETATM   21  H1  UNL     1      -2.178  -2.530  -1.182  1.00  0.00           H  
HETATM   22  H2  UNL     1      -4.372  -1.512   0.295  1.00  0.00           H  
HETATM   23  H3  UNL     1      -2.677  -1.358   0.918  1.00  0.00           H  
HETATM   24  H4  UNL     1      -3.754  -0.747  -1.902  1.00  0.00           H  
HETATM   25  H5  UNL     1      -0.038   0.509  -1.221  1.00  0.00           H  
HETATM   26  H6  UNL     1       0.941  -2.029   0.835  1.00  0.00           H  
HETATM   27  H7  UNL     1       1.063  -1.468  -0.833  1.00  0.00           H  
HETATM   28  H8  UNL     1       1.486   0.335   1.599  1.00  0.00           H  
HETATM   29  H9  UNL     1       1.546   0.890  -0.077  1.00  0.00           H  
HETATM   30  H10 UNL     1       3.291   0.257  -1.575  1.00  0.00           H  
HETATM   31  H11 UNL     1       5.710  -0.185  -1.745  1.00  0.00           H  
HETATM   32  H12 UNL     1       6.936  -0.958   0.177  1.00  0.00           H  
HETATM   33  H13 UNL     1       5.770  -1.317   2.348  1.00  0.00           H  
HETATM   34  H14 UNL     1       3.337  -0.872   2.517  1.00  0.00           H  
HETATM   35  H15 UNL     1      -0.781   1.394   1.164  1.00  0.00           H  
HETATM   36  H16 UNL     1      -1.166   3.339   0.082  1.00  0.00           H  
HETATM   37  H17 UNL     1      -3.043   1.052   1.440  1.00  0.00           H  
HETATM   38  H18 UNL     1      -3.157   3.244  -0.356  1.00  0.00           H  
HETATM   39  H19 UNL     1      -3.715   1.571  -1.458  1.00  0.00           H  
HETATM   40  H20 UNL     1      -5.458   0.214  -0.805  1.00  0.00           H  
CONECT    1    2   21
CONECT    2    3   22   23
CONECT    3    4   19   24
CONECT    4    5
CONECT    5    6   15   25
CONECT    6    7
CONECT    7    8   26   27
CONECT    8    9   28   29
CONECT    9   10   10   14
CONECT   10   11   30
CONECT   11   12   12   31
CONECT   12   13   32
CONECT   13   14   14   33
CONECT   14   34
CONECT   15   16   17   35
CONECT   16   36
CONECT   17   18   19   37
CONECT   18   38
CONECT   19   20   39
CONECT   20   40
END

HMDB0029819
     RDKit          3D
2-Phenylethyl beta-D-glucopyranoside
 40 41  0  0  0  0  0  0  0  0999 V2000
   -2.9193   -2.7363   -0.5315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2912   -1.5073    0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1235   -0.4214   -1.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8594   -0.2606   -1.4965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9149    0.2014   -0.6177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5137   -0.7778    0.2627 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8249   -1.1223    0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7148   -0.0051    0.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1565   -0.2888    0.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8173   -0.0948   -0.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1690   -0.3276   -0.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8935   -0.7738    0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2359   -0.9686    1.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8884   -0.7302    1.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3332    1.4005    0.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9128    2.5702   -0.4593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7777    1.5084    0.4625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1584    2.8659    0.5690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6708    0.8969   -0.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9650    0.7436   -0.1047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1777   -2.5305   -1.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3718   -1.5122    0.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6771   -1.3577    0.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7542   -0.7471   -1.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0378    0.5087   -1.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9406   -2.0289    0.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0628   -1.4677   -0.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4857    0.3348    1.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5463    0.8903   -0.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2909    0.2570   -1.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7100   -0.1846   -1.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9360   -0.9582    0.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7698   -1.3169    2.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3365   -0.8724    2.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7810    1.3939    1.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1663    3.3386    0.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0434    1.0520    1.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1570    3.2441   -0.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7152    1.5713   -1.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4576    0.2136   -0.8049 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  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  5 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19  3  1  0
 14  9  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  5 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Phenylethyl b-D-glucopyranoside	Generator
2-Phenylethyl β-D-glucopyranoside	Generator

Chemical Formula

C₁₄H₂₀O₆

Average Molecular Weight

284.305

Monoisotopic Molecular Weight

284.125988372

IUPAC Name

2-(hydroxymethyl)-6-(2-phenylethoxy)oxane-3,4,5-triol

Traditional Name

2-(hydroxymethyl)-6-(2-phenylethoxy)oxane-3,4,5-triol

CAS Registry Number

18997-54-1

SMILES

OCC1OC(OCCC2=CC=CC=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C14H20O6/c15-8-10-11(16)12(17)13(18)14(20-10)19-7-6-9-4-2-1-3-5-9/h1-5,10-18H,6-8H2

InChI Key

MLRIJUWUQTVDQE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

Hexose monosaccharide
O-glycosyl compound
Benzenoid
Oxane
Monosaccharide
Monocyclic benzene moiety
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Hydrocarbon derivative
Primary alcohol
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	38 - 39 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	16.6 g/L	ALOGPS
logP	-0.41	ALOGPS
logP	-0.28	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	99.38 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	70.04 m³·mol⁻¹	ChemAxon
Polarizability	29.28 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	164.184	31661259
DarkChem	[M-H]-	159.215	31661259
DeepCCS	[M+H]+	161.376	30932474
DeepCCS	[M-H]-	159.018	30932474
DeepCCS	[M-2H]-	191.904	30932474
DeepCCS	[M+Na]+	167.469	30932474
AllCCS	[M+H]+	168.6	32859911
AllCCS	[M+H-H2O]+	165.2	32859911
AllCCS	[M+NH4]+	171.8	32859911
AllCCS	[M+Na]+	172.7	32859911
AllCCS	[M-H]-	165.9	32859911
AllCCS	[M+Na-2H]-	166.0	32859911
AllCCS	[M+HCOO]-	166.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Phenylethyl beta-D-glucopyranoside	OCC1OC(OCCC2=CC=CC=C2)C(O)C(O)C1O	3669.2	Standard polar	33892256
2-Phenylethyl beta-D-glucopyranoside	OCC1OC(OCCC2=CC=CC=C2)C(O)C(O)C1O	2599.2	Standard non polar	33892256
2-Phenylethyl beta-D-glucopyranoside	OCC1OC(OCCC2=CC=CC=C2)C(O)C(O)C1O	2484.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Phenylethyl beta-D-glucopyranoside,1TMS,isomer #1	C[Si](C)(C)OCC1OC(OCCC2=CC=CC=C2)C(O)C(O)C1O	2483.4	Semi standard non polar	33892256
2-Phenylethyl beta-D-glucopyranoside,1TMS,isomer #2	C[Si](C)(C)OC1C(OCCC2=CC=CC=C2)OC(CO)C(O)C1O	2456.6	Semi standard non polar	33892256
2-Phenylethyl beta-D-glucopyranoside,1TMS,isomer #3	C[Si](C)(C)OC1C(O)C(CO)OC(OCCC2=CC=CC=C2)C1O	2452.0	Semi standard non polar	33892256
2-Phenylethyl beta-D-glucopyranoside,1TMS,isomer #4	C[Si](C)(C)OC1C(CO)OC(OCCC2=CC=CC=C2)C(O)C1O	2461.1	Semi standard non polar	33892256
2-Phenylethyl beta-D-glucopyranoside,2TMS,isomer #1	C[Si](C)(C)OCC1OC(OCCC2=CC=CC=C2)C(O[Si](C)(C)C)C(O)C1O	2446.9	Semi standard non polar	33892256
2-Phenylethyl beta-D-glucopyranoside,2TMS,isomer #2	C[Si](C)(C)OCC1OC(OCCC2=CC=CC=C2)C(O)C(O[Si](C)(C)C)C1O	2448.9	Semi standard non polar	33892256
2-Phenylethyl beta-D-glucopyranoside,2TMS,isomer #3	C[Si](C)(C)OCC1OC(OCCC2=CC=CC=C2)C(O)C(O)C1O[Si](C)(C)C	2459.0	Semi standard non polar	33892256
2-Phenylethyl beta-D-glucopyranoside,2TMS,isomer #4	C[Si](C)(C)OC1C(CO)OC(OCCC2=CC=CC=C2)C(O[Si](C)(C)C)C1O	2430.4	Semi standard non polar	33892256
2-Phenylethyl beta-D-glucopyranoside,2TMS,isomer #5	C[Si](C)(C)OC1C(OCCC2=CC=CC=C2)OC(CO)C(O)C1O[Si](C)(C)C	2426.6	Semi standard non polar	33892256
2-Phenylethyl beta-D-glucopyranoside,2TMS,isomer #6	C[Si](C)(C)OC1C(CO)OC(OCCC2=CC=CC=C2)C(O)C1O[Si](C)(C)C	2417.9	Semi standard non polar	33892256
2-Phenylethyl beta-D-glucopyranoside,3TMS,isomer #1	C[Si](C)(C)OCC1OC(OCCC2=CC=CC=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2412.0	Semi standard non polar	33892256
2-Phenylethyl beta-D-glucopyranoside,3TMS,isomer #2	C[Si](C)(C)OCC1OC(OCCC2=CC=CC=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2431.1	Semi standard non polar	33892256
2-Phenylethyl beta-D-glucopyranoside,3TMS,isomer #3	C[Si](C)(C)OCC1OC(OCCC2=CC=CC=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2410.8	Semi standard non polar	33892256
2-Phenylethyl beta-D-glucopyranoside,3TMS,isomer #4	C[Si](C)(C)OC1C(CO)OC(OCCC2=CC=CC=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2399.6	Semi standard non polar	33892256
2-Phenylethyl beta-D-glucopyranoside,4TMS,isomer #1	C[Si](C)(C)OCC1OC(OCCC2=CC=CC=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2448.9	Semi standard non polar	33892256
2-Phenylethyl beta-D-glucopyranoside,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OCCC2=CC=CC=C2)C(O)C(O)C1O	2717.5	Semi standard non polar	33892256
2-Phenylethyl beta-D-glucopyranoside,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(OCCC2=CC=CC=C2)OC(CO)C(O)C1O	2697.0	Semi standard non polar	33892256
2-Phenylethyl beta-D-glucopyranoside,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OCCC2=CC=CC=C2)C1O	2692.2	Semi standard non polar	33892256
2-Phenylethyl beta-D-glucopyranoside,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OCCC2=CC=CC=C2)C(O)C1O	2702.6	Semi standard non polar	33892256
2-Phenylethyl beta-D-glucopyranoside,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OCCC2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	2899.5	Semi standard non polar	33892256
2-Phenylethyl beta-D-glucopyranoside,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OCCC2=CC=CC=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	2888.1	Semi standard non polar	33892256
2-Phenylethyl beta-D-glucopyranoside,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OCCC2=CC=CC=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	2910.4	Semi standard non polar	33892256
2-Phenylethyl beta-D-glucopyranoside,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OCCC2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)C1O	2902.7	Semi standard non polar	33892256
2-Phenylethyl beta-D-glucopyranoside,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(OCCC2=CC=CC=C2)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	2895.5	Semi standard non polar	33892256
2-Phenylethyl beta-D-glucopyranoside,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OCCC2=CC=CC=C2)C(O)C1O[Si](C)(C)C(C)(C)C	2894.7	Semi standard non polar	33892256
2-Phenylethyl beta-D-glucopyranoside,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OCCC2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3099.6	Semi standard non polar	33892256
2-Phenylethyl beta-D-glucopyranoside,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OCCC2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3128.0	Semi standard non polar	33892256
2-Phenylethyl beta-D-glucopyranoside,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OCCC2=CC=CC=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3093.3	Semi standard non polar	33892256
2-Phenylethyl beta-D-glucopyranoside,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OCCC2=CC=CC=C2)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3082.4	Semi standard non polar	33892256
2-Phenylethyl beta-D-glucopyranoside,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OCCC2=CC=CC=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	3317.1	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 - 2-Phenylethyl beta-D-glucopyranoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0i6u-7950000000-8b11e4716ffd638068d6	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Phenylethyl beta-D-glucopyranoside GC-MS (4 TMS) - 70eV, Positive	splash10-0a4i-4111690000-4faec10d0bc9cdf157e1	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Phenylethyl beta-D-glucopyranoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Phenylethyl 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 - 2-Phenylethyl beta-D-glucopyranoside 10V, Positive-QTOF	splash10-00kr-0590000000-d8bd83e7a6361efa47b3	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylethyl beta-D-glucopyranoside 20V, Positive-QTOF	splash10-0ab9-1910000000-9d708cbe57a25b166635	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylethyl beta-D-glucopyranoside 40V, Positive-QTOF	splash10-0a4i-7900000000-d32e1211b702164ab11e	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylethyl beta-D-glucopyranoside 10V, Negative-QTOF	splash10-001i-3790000000-ecb912252f6182721dbc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylethyl beta-D-glucopyranoside 20V, Negative-QTOF	splash10-03mi-4920000000-dff20b92582c3765ef41	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylethyl beta-D-glucopyranoside 40V, Negative-QTOF	splash10-0596-9300000000-7f6d081a525701fe3697	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylethyl beta-D-glucopyranoside 10V, Positive-QTOF	splash10-059j-0930000000-293a8440a6f936c06bb2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylethyl beta-D-glucopyranoside 20V, Positive-QTOF	splash10-0a4i-2920000000-6f9828cdcd55b99957b7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylethyl beta-D-glucopyranoside 40V, Positive-QTOF	splash10-0a4i-5910000000-8a753e9317cbbbdddb0c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylethyl beta-D-glucopyranoside 10V, Negative-QTOF	splash10-001i-0290000000-196fba530ccd59e0c0a5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylethyl beta-D-glucopyranoside 20V, Negative-QTOF	splash10-059x-9840000000-6ba667190a89b1b2e99f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Phenylethyl beta-D-glucopyranoside 40V, Negative-QTOF	splash10-052f-9200000000-46999b8d0037f61f6f30	2021-09-22	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

FDB010775

KNApSAcK ID

C00029468

Chemspider ID

411426

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

468284

PDB ID

Not Available

ChEBI ID

174715

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-Phenylethyl beta-D-glucopyranoside (HMDB0029819)

MOL for HMDB0029819 (2-Phenylethyl beta-D-glucopyranoside)

3D MOL for HMDB0029819 (2-Phenylethyl beta-D-glucopyranoside)

3D SDF for HMDB0029819 (2-Phenylethyl beta-D-glucopyranoside)

3D-SDF for HMDB0029819 (2-Phenylethyl beta-D-glucopyranoside)

PDB for HMDB0029819 (2-Phenylethyl beta-D-glucopyranoside)

3D PDB for HMDB0029819 (2-Phenylethyl beta-D-glucopyranoside)

SMILES for HMDB0029819 (2-Phenylethyl beta-D-glucopyranoside)

INCHI for HMDB0029819 (2-Phenylethyl beta-D-glucopyranoside)

Structure for HMDB0029819 (2-Phenylethyl beta-D-glucopyranoside)

3D Structure for HMDB0029819 (2-Phenylethyl beta-D-glucopyranoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra