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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:31:00 UTC

Update Date

2022-03-07 02:54:10 UTC

HMDB ID

HMDB0034627

Secondary Accession Numbers

HMDB34627

Metabolite Identification

Common Name

1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 2-O-b-D-glucoside

Description

1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 2-O-b-D-glucoside 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. 1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 2-O-b-D-glucoside has been detected, but not quantified in, herbs and spices. This could make 1-(3,4-dimethoxyphenyl)-1,2-ethanediol 2-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 1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 2-O-b-D-glucoside.

Structure

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

HMDB0034627
     RDKit          3D
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 2-O-b-D-glucoside
 49 50  0  0  0  0  0  0  0  0999 V2000
    6.7179   -0.5042    1.8429 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0086   -0.7354    0.6628 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6493   -0.6427    0.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7826   -0.3034    1.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3974   -0.2212    1.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8740   -0.4814    0.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4046   -0.4274   -0.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3518    0.2485   -1.4296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4073    0.2430    0.8392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7179    0.3425    0.5489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1849    1.0574   -0.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0768    2.0799   -0.1317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0650    1.5405    0.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7821    1.7122    2.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6884    3.0884    2.4302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4349    0.1275    0.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9410   -0.7797    1.3562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1316   -0.3653   -0.9990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9614   -1.7528   -0.9234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8638    0.2201   -1.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2371    1.0698   -2.5963 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7495   -0.8266   -0.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1121   -0.9103   -0.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9686   -1.2550   -1.7787 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7664    0.0457    2.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0851   -1.4906   -0.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2613   -0.3488   -2.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1981   -0.1650    1.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0030    1.2990    0.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9853    2.1728    0.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1901    3.5514    1.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5564    0.0352    0.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4827   -0.6497    2.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9940   -0.2079   -1.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2261   -0.5618   -1.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9836    0.7020   -3.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3547   -1.0393   -1.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6511   -2.3409   -2.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8088   -0.6603   -3.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1524   -1.8900   -3.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
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 25 49  1  0
M  END


  Mrv0541 05061307582D          

 25 26  0  0  0  0            999 V2000
    2.1434    6.1875    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
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    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
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    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
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    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
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  8  3  1  0  0  0  0
  8  5  2  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
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 11 10  2  0  0  0  0
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 17  6  1  0  0  0  0
 18  9  1  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 21 15  1  0  0  0  0
 22  1  1  0  0  0  0
 22 10  1  0  0  0  0
 23  2  1  0  0  0  0
 23 11  1  0  0  0  0
 24  7  1  0  0  0  0
 24 16  1  0  0  0  0
 25 12  1  0  0  0  0
 25 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034627

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OC)C=C(C=C1)C(O)COC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H24O9/c1-22-10-4-3-8(5-11(10)23-2)9(18)7-24-16-15(21)14(20)13(19)12(6-17)25-16/h3-5,9,12-21H,6-7H2,1-2H3

> <INCHI_KEY>
PWFYKSAKCMTDRH-UHFFFAOYSA-N

> <FORMULA>
C16H24O9

> <MOLECULAR_WEIGHT>
360.3564

> <EXACT_MASS>
360.142032366

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
35.938882814446075

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[2-(3,4-dimethoxyphenyl)-2-hydroxyethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.97

> <JCHEM_LOGP>
-1.5106170703333324

> <ALOGPS_LOGS>
-1.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.082735084526469

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.19515443996853

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810834237195234

> <JCHEM_POLAR_SURFACE_AREA>
138.07

> <JCHEM_REFRACTIVITY>
84.1761

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.57e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[2-(3,4-dimethoxyphenyl)-2-hydroxyethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034627
     RDKit          3D
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 2-O-b-D-glucoside
 49 50  0  0  0  0  0  0  0  0999 V2000
    6.7179   -0.5042    1.8429 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0086   -0.7354    0.6628 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6493   -0.6427    0.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7826   -0.3034    1.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3974   -0.2212    1.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8740   -0.4814    0.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4046   -0.4274   -0.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3518    0.2485   -1.4296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4073    0.2430    0.8392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7179    0.3425    0.5489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1849    1.0574   -0.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0768    2.0799   -0.1317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0650    1.5405    0.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7821    1.7122    2.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6884    3.0884    2.4302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4349    0.1275    0.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9410   -0.7797    1.3562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1316   -0.3653   -0.9990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9614   -1.7528   -0.9234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8638    0.2201   -1.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2371    1.0698   -2.5963 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7495   -0.8266   -0.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1121   -0.9103   -0.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3547   -1.0393   -1.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6511   -2.3409   -2.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8088   -0.6603   -3.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1524   -1.8900   -3.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
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  5 30  1  0
  7 31  1  0
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 13 36  1  0
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 18 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 25 47  1  0
 25 48  1  0
 25 49  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       4.001  11.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668   8.470   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       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      12.003  -0.770   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      12.003   2.310   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       9.336   3.850   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       5.335  10.780   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       2.667   9.240   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
CONECT    1   22                                                            
CONECT    2   23                                                            
CONECT    3    4    8                                                       
CONECT    4    3   10                                                       
CONECT    5    8   11                                                       
CONECT    6   12   17                                                       
CONECT    7    9   24                                                       
CONECT    8    3    5    9                                                  
CONECT    9    7    8   18                                                  
CONECT   10    4   11   22                                                  
CONECT   11    5   10   23                                                  
CONECT   12    6   13   25                                                  
CONECT   13   12   14   19                                                  
CONECT   14   13   15   20                                                  
CONECT   15   14   16   21                                                  
CONECT   16   15   24   25                                                  
CONECT   17    6                                                            
CONECT   18    9                                                            
CONECT   19   13                                                            
CONECT   20   14                                                            
CONECT   21   15                                                            
CONECT   22    1   10                                                       
CONECT   23    2   11                                                       
CONECT   24    7   16                                                       
CONECT   25   12   16                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

COMPND    HMDB0034627
HETATM    1  C1  UNL     1       6.718  -0.504   1.843  1.00  0.00           C  
HETATM    2  O1  UNL     1       6.009  -0.735   0.663  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.649  -0.643   0.518  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.783  -0.303   1.531  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.397  -0.221   1.338  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.874  -0.481   0.117  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.405  -0.427  -0.220  1.00  0.00           C  
HETATM    8  O2  UNL     1       0.352   0.249  -1.430  1.00  0.00           O  
HETATM    9  C7  UNL     1      -0.407   0.243   0.839  1.00  0.00           C  
HETATM   10  O3  UNL     1      -1.718   0.342   0.549  1.00  0.00           O  
HETATM   11  C8  UNL     1      -2.185   1.057  -0.479  1.00  0.00           C  
HETATM   12  O4  UNL     1      -3.077   2.080  -0.132  1.00  0.00           O  
HETATM   13  C9  UNL     1      -4.065   1.540   0.659  1.00  0.00           C  
HETATM   14  C10 UNL     1      -3.782   1.712   2.139  1.00  0.00           C  
HETATM   15  O5  UNL     1      -3.688   3.088   2.430  1.00  0.00           O  
HETATM   16  C11 UNL     1      -4.435   0.128   0.391  1.00  0.00           C  
HETATM   17  O6  UNL     1      -3.941  -0.780   1.356  1.00  0.00           O  
HETATM   18  C12 UNL     1      -4.132  -0.365  -0.999  1.00  0.00           C  
HETATM   19  O7  UNL     1      -3.961  -1.753  -0.923  1.00  0.00           O  
HETATM   20  C13 UNL     1      -2.864   0.220  -1.557  1.00  0.00           C  
HETATM   21  O8  UNL     1      -3.237   1.070  -2.596  1.00  0.00           O  
HETATM   22  C14 UNL     1       2.749  -0.827  -0.918  1.00  0.00           C  
HETATM   23  C15 UNL     1       4.112  -0.910  -0.739  1.00  0.00           C  
HETATM   24  O9  UNL     1       4.969  -1.255  -1.779  1.00  0.00           O  
HETATM   25  C16 UNL     1       4.400  -1.521  -3.041  1.00  0.00           C  
HETATM   26  H1  UNL     1       7.759  -0.152   1.666  1.00  0.00           H  
HETATM   27  H2  UNL     1       6.210   0.287   2.429  1.00  0.00           H  
HETATM   28  H3  UNL     1       6.798  -1.463   2.395  1.00  0.00           H  
HETATM   29  H4  UNL     1       4.206  -0.094   2.518  1.00  0.00           H  
HETATM   30  H5  UNL     1       1.766   0.046   2.149  1.00  0.00           H  
HETATM   31  H6  UNL     1       0.085  -1.491  -0.325  1.00  0.00           H  
HETATM   32  H7  UNL     1       0.261  -0.349  -2.205  1.00  0.00           H  
HETATM   33  H8  UNL     1      -0.198  -0.165   1.857  1.00  0.00           H  
HETATM   34  H9  UNL     1       0.003   1.299   0.906  1.00  0.00           H  
HETATM   35  H10 UNL     1      -1.358   1.577  -1.008  1.00  0.00           H  
HETATM   36  H11 UNL     1      -4.985   2.173   0.437  1.00  0.00           H  
HETATM   37  H12 UNL     1      -2.850   1.203   2.397  1.00  0.00           H  
HETATM   38  H13 UNL     1      -4.642   1.340   2.730  1.00  0.00           H  
HETATM   39  H14 UNL     1      -4.190   3.551   1.715  1.00  0.00           H  
HETATM   40  H15 UNL     1      -5.556   0.035   0.504  1.00  0.00           H  
HETATM   41  H16 UNL     1      -4.483  -0.650   2.158  1.00  0.00           H  
HETATM   42  H17 UNL     1      -4.994  -0.208  -1.679  1.00  0.00           H  
HETATM   43  H18 UNL     1      -4.514  -2.154  -0.208  1.00  0.00           H  
HETATM   44  H19 UNL     1      -2.226  -0.562  -1.966  1.00  0.00           H  
HETATM   45  H20 UNL     1      -2.984   0.702  -3.481  1.00  0.00           H  
HETATM   46  H21 UNL     1       2.355  -1.039  -1.904  1.00  0.00           H  
HETATM   47  H22 UNL     1       3.651  -2.341  -2.895  1.00  0.00           H  
HETATM   48  H23 UNL     1       3.809  -0.660  -3.434  1.00  0.00           H  
HETATM   49  H24 UNL     1       5.152  -1.890  -3.764  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3
CONECT    3    4    4   23
CONECT    4    5   29
CONECT    5    6    6   30
CONECT    6    7   22
CONECT    7    8    9   31
CONECT    8   32
CONECT    9   10   33   34
CONECT   10   11
CONECT   11   12   20   35
CONECT   12   13
CONECT   13   14   16   36
CONECT   14   15   37   38
CONECT   15   39
CONECT   16   17   18   40
CONECT   17   41
CONECT   18   19   20   42
CONECT   19   43
CONECT   20   21   44
CONECT   21   45
CONECT   22   23   23   46
CONECT   23   24
CONECT   24   25
CONECT   25   47   48   49
END

HMDB0034627
     RDKit          3D
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 2-O-b-D-glucoside
 49 50  0  0  0  0  0  0  0  0999 V2000
    6.7179   -0.5042    1.8429 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0086   -0.7354    0.6628 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6493   -0.6427    0.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7826   -0.3034    1.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3974   -0.2212    1.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8740   -0.4814    0.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4046   -0.4274   -0.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3518    0.2485   -1.4296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4073    0.2430    0.8392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7179    0.3425    0.5489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1849    1.0574   -0.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0768    2.0799   -0.1317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0650    1.5405    0.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7821    1.7122    2.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6884    3.0884    2.4302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4349    0.1275    0.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9410   -0.7797    1.3562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1316   -0.3653   -0.9990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9614   -1.7528   -0.9234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8638    0.2201   -1.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2371    1.0698   -2.5963 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7495   -0.8266   -0.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1121   -0.9103   -0.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9686   -1.2550   -1.7787 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4004   -1.5208   -3.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7592   -0.1523    1.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2098    0.2873    2.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7985   -1.4628    2.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060   -0.0938    2.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7664    0.0457    2.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0851   -1.4906   -0.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2613   -0.3488   -2.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1981   -0.1650    1.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0030    1.2990    0.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3585    1.5772   -1.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9853    2.1728    0.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8497    1.2029    2.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6424    1.3403    2.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1901    3.5514    1.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5564    0.0352    0.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4827   -0.6497    2.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9940   -0.2079   -1.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5141   -2.1541   -0.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2261   -0.5618   -1.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9836    0.7020   -3.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3547   -1.0393   -1.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6511   -2.3409   -2.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8088   -0.6603   -3.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1524   -1.8900   -3.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  6 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 23  3  1  0
 20 11  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  5 30  1  0
  7 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 11 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 25 47  1  0
 25 48  1  0
 25 49  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₆H₂₄O₉

Average Molecular Weight

360.3564

Monoisotopic Molecular Weight

360.142032366

IUPAC Name

2-[2-(3,4-dimethoxyphenyl)-2-hydroxyethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

2-[2-(3,4-dimethoxyphenyl)-2-hydroxyethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

251913-30-1

SMILES

COC1=C(OC)C=C(C=C1)C(O)COC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C16H24O9/c1-22-10-4-3-8(5-11(10)23-2)9(18)7-24-16-15(21)14(20)13(19)12(6-17)25-16/h3-5,9,12-21H,6-7H2,1-2H3

InChI Key

PWFYKSAKCMTDRH-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
O-dimethoxybenzene
Dimethoxybenzene
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Monosaccharide
Oxane
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Ether
Polyol
Hydrocarbon derivative
Alcohol
Aromatic alcohol
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: HMDB0034627)
Cytoplasm (HMDB: HMDB0034627)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034627)

Source

Exogenous

Food

Food (HMDB: HMDB0034627)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0034627)

Not Available

Nutrient (HMDB: HMDB0034627)

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	9.57 g/L	ALOGPS
logP	-0.97	ALOGPS
logP	-1.5	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	138.07 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	84.18 m³·mol⁻¹	ChemAxon
Polarizability	35.94 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]+	182.196	31661259
DarkChem	[M-H]-	180.167	31661259
DeepCCS	[M+H]+	181.127	30932474
DeepCCS	[M-H]-	178.769	30932474
DeepCCS	[M-2H]-	212.908	30932474
DeepCCS	[M+Na]+	188.135	30932474
AllCCS	[M+H]+	186.1	32859911
AllCCS	[M+H-H2O]+	183.3	32859911
AllCCS	[M+NH4]+	188.7	32859911
AllCCS	[M+Na]+	189.4	32859911
AllCCS	[M-H]-	182.0	32859911
AllCCS	[M+Na-2H]-	182.4	32859911
AllCCS	[M+HCOO]-	182.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 2-O-b-D-glucoside	COC1=C(OC)C=C(C=C1)C(O)COC1OC(CO)C(O)C(O)C1O	3722.0	Standard polar	33892256
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 2-O-b-D-glucoside	COC1=C(OC)C=C(C=C1)C(O)COC1OC(CO)C(O)C(O)C1O	3063.8	Standard non polar	33892256
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 2-O-b-D-glucoside	COC1=C(OC)C=C(C=C1)C(O)COC1OC(CO)C(O)C(O)C1O	3068.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 2-O-b-D-glucoside,1TMS,isomer #1	COC1=CC=C(C(COC2OC(CO)C(O)C(O)C2O)O[Si](C)(C)C)C=C1OC	3010.2	Semi standard non polar	33892256
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 2-O-b-D-glucoside,1TMS,isomer #2	COC1=CC=C(C(O)COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C=C1OC	2995.6	Semi standard non polar	33892256
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 2-O-b-D-glucoside,1TMS,isomer #3	COC1=CC=C(C(O)COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C=C1OC	2978.3	Semi standard non polar	33892256
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 2-O-b-D-glucoside,1TMS,isomer #4	COC1=CC=C(C(O)COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C=C1OC	2975.8	Semi standard non polar	33892256
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 2-O-b-D-glucoside,1TMS,isomer #5	COC1=CC=C(C(O)COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C=C1OC	2978.5	Semi standard non polar	33892256
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 2-O-b-D-glucoside,2TMS,isomer #1	COC1=CC=C(C(COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)O[Si](C)(C)C)C=C1OC	2877.6	Semi standard non polar	33892256
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 2-O-b-D-glucoside,2TMS,isomer #10	COC1=CC=C(C(O)COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1OC	2901.2	Semi standard non polar	33892256
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 2-O-b-D-glucoside,2TMS,isomer #2	COC1=CC=C(C(COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)O[Si](C)(C)C)C=C1OC	2885.3	Semi standard non polar	33892256
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 2-O-b-D-glucoside,2TMS,isomer #3	COC1=CC=C(C(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)O[Si](C)(C)C)C=C1OC	2879.2	Semi standard non polar	33892256
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 2-O-b-D-glucoside,2TMS,isomer #4	COC1=CC=C(C(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)O[Si](C)(C)C)C=C1OC	2882.4	Semi standard non polar	33892256
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 2-O-b-D-glucoside,2TMS,isomer #5	COC1=CC=C(C(O)COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C=C1OC	2901.0	Semi standard non polar	33892256
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 2-O-b-D-glucoside,2TMS,isomer #6	COC1=CC=C(C(O)COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C=C1OC	2910.5	Semi standard non polar	33892256
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 2-O-b-D-glucoside,2TMS,isomer #7	COC1=CC=C(C(O)COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C=C1OC	2901.8	Semi standard non polar	33892256
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 2-O-b-D-glucoside,2TMS,isomer #8	COC1=CC=C(C(O)COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1OC	2888.3	Semi standard non polar	33892256
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 2-O-b-D-glucoside,2TMS,isomer #9	COC1=CC=C(C(O)COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1OC	2888.4	Semi standard non polar	33892256
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 2-O-b-D-glucoside,3TMS,isomer #1	COC1=CC=C(C(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)O[Si](C)(C)C)C=C1OC	2816.7	Semi standard non polar	33892256
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 2-O-b-D-glucoside,3TMS,isomer #10	COC1=CC=C(C(O)COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1OC	2856.3	Semi standard non polar	33892256
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 2-O-b-D-glucoside,3TMS,isomer #2	COC1=CC=C(C(COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)O[Si](C)(C)C)C=C1OC	2788.6	Semi standard non polar	33892256
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 2-O-b-D-glucoside,3TMS,isomer #3	COC1=CC=C(C(COC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)O[Si](C)(C)C)C=C1OC	2809.5	Semi standard non polar	33892256
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 2-O-b-D-glucoside,3TMS,isomer #4	COC1=CC=C(C(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)O[Si](C)(C)C)C=C1OC	2803.5	Semi standard non polar	33892256
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 2-O-b-D-glucoside,3TMS,isomer #5	COC1=CC=C(C(COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)O[Si](C)(C)C)C=C1OC	2824.0	Semi standard non polar	33892256
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 2-O-b-D-glucoside,3TMS,isomer #6	COC1=CC=C(C(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)O[Si](C)(C)C)C=C1OC	2805.8	Semi standard non polar	33892256
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 2-O-b-D-glucoside,3TMS,isomer #7	COC1=CC=C(C(O)COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1OC	2847.5	Semi standard non polar	33892256
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 2-O-b-D-glucoside,3TMS,isomer #8	COC1=CC=C(C(O)COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1OC	2909.3	Semi standard non polar	33892256
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 2-O-b-D-glucoside,3TMS,isomer #9	COC1=CC=C(C(O)COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1OC	2850.8	Semi standard non polar	33892256
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 2-O-b-D-glucoside,4TMS,isomer #1	COC1=CC=C(C(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)O[Si](C)(C)C)C=C1OC	2770.1	Semi standard non polar	33892256
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 2-O-b-D-glucoside,4TMS,isomer #2	COC1=CC=C(C(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)O[Si](C)(C)C)C=C1OC	2830.3	Semi standard non polar	33892256
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 2-O-b-D-glucoside,4TMS,isomer #3	COC1=CC=C(C(COC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)O[Si](C)(C)C)C=C1OC	2762.6	Semi standard non polar	33892256
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 2-O-b-D-glucoside,4TMS,isomer #4	COC1=CC=C(C(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)O[Si](C)(C)C)C=C1OC	2777.5	Semi standard non polar	33892256
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 2-O-b-D-glucoside,4TMS,isomer #5	COC1=CC=C(C(O)COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1OC	2879.0	Semi standard non polar	33892256
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 2-O-b-D-glucoside,5TMS,isomer #1	COC1=CC=C(C(COC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)O[Si](C)(C)C)C=C1OC	2839.1	Semi standard non polar	33892256
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 2-O-b-D-glucoside,1TBDMS,isomer #1	COC1=CC=C(C(COC2OC(CO)C(O)C(O)C2O)O[Si](C)(C)C(C)(C)C)C=C1OC	3253.2	Semi standard non polar	33892256
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 2-O-b-D-glucoside,1TBDMS,isomer #2	COC1=CC=C(C(O)COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C=C1OC	3251.1	Semi standard non polar	33892256
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 2-O-b-D-glucoside,1TBDMS,isomer #3	COC1=CC=C(C(O)COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1OC	3264.5	Semi standard non polar	33892256
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 2-O-b-D-glucoside,1TBDMS,isomer #4	COC1=CC=C(C(O)COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1OC	3256.4	Semi standard non polar	33892256
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 2-O-b-D-glucoside,1TBDMS,isomer #5	COC1=CC=C(C(O)COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1OC	3266.5	Semi standard non polar	33892256
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 2-O-b-D-glucoside,2TBDMS,isomer #1	COC1=CC=C(C(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)O[Si](C)(C)C(C)(C)C)C=C1OC	3365.2	Semi standard non polar	33892256
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 2-O-b-D-glucoside,2TBDMS,isomer #10	COC1=CC=C(C(O)COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1OC	3436.0	Semi standard non polar	33892256
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 2-O-b-D-glucoside,2TBDMS,isomer #2	COC1=CC=C(C(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)O[Si](C)(C)C(C)(C)C)C=C1OC	3409.8	Semi standard non polar	33892256
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 2-O-b-D-glucoside,2TBDMS,isomer #3	COC1=CC=C(C(COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)O[Si](C)(C)C(C)(C)C)C=C1OC	3400.7	Semi standard non polar	33892256
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 2-O-b-D-glucoside,2TBDMS,isomer #4	COC1=CC=C(C(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C1OC	3401.4	Semi standard non polar	33892256
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 2-O-b-D-glucoside,2TBDMS,isomer #5	COC1=CC=C(C(O)COC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1OC	3414.9	Semi standard non polar	33892256
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 2-O-b-D-glucoside,2TBDMS,isomer #6	COC1=CC=C(C(O)COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1OC	3408.6	Semi standard non polar	33892256
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 2-O-b-D-glucoside,2TBDMS,isomer #7	COC1=CC=C(C(O)COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1OC	3406.2	Semi standard non polar	33892256
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 2-O-b-D-glucoside,2TBDMS,isomer #8	COC1=CC=C(C(O)COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1OC	3420.6	Semi standard non polar	33892256
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 2-O-b-D-glucoside,2TBDMS,isomer #9	COC1=CC=C(C(O)COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1OC	3430.6	Semi standard non polar	33892256
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 2-O-b-D-glucoside,3TBDMS,isomer #1	COC1=CC=C(C(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)O[Si](C)(C)C(C)(C)C)C=C1OC	3532.8	Semi standard non polar	33892256
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 2-O-b-D-glucoside,3TBDMS,isomer #10	COC1=CC=C(C(O)COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1OC	3562.0	Semi standard non polar	33892256
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 2-O-b-D-glucoside,3TBDMS,isomer #2	COC1=CC=C(C(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)O[Si](C)(C)C(C)(C)C)C=C1OC	3522.3	Semi standard non polar	33892256
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 2-O-b-D-glucoside,3TBDMS,isomer #3	COC1=CC=C(C(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C1OC	3519.9	Semi standard non polar	33892256
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 2-O-b-D-glucoside,3TBDMS,isomer #4	COC1=CC=C(C(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)O[Si](C)(C)C(C)(C)C)C=C1OC	3524.4	Semi standard non polar	33892256
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 2-O-b-D-glucoside,3TBDMS,isomer #5	COC1=CC=C(C(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C1OC	3538.8	Semi standard non polar	33892256
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 2-O-b-D-glucoside,3TBDMS,isomer #6	COC1=CC=C(C(COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C1OC	3545.7	Semi standard non polar	33892256
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 2-O-b-D-glucoside,3TBDMS,isomer #7	COC1=CC=C(C(O)COC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1OC	3581.4	Semi standard non polar	33892256
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 2-O-b-D-glucoside,3TBDMS,isomer #8	COC1=CC=C(C(O)COC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1OC	3627.2	Semi standard non polar	33892256
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 2-O-b-D-glucoside,3TBDMS,isomer #9	COC1=CC=C(C(O)COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1OC	3574.2	Semi standard non polar	33892256
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 2-O-b-D-glucoside,4TBDMS,isomer #1	COC1=CC=C(C(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)O[Si](C)(C)C(C)(C)C)C=C1OC	3683.7	Semi standard non polar	33892256
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 2-O-b-D-glucoside,4TBDMS,isomer #2	COC1=CC=C(C(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C1OC	3749.8	Semi standard non polar	33892256
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 2-O-b-D-glucoside,4TBDMS,isomer #3	COC1=CC=C(C(COC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C1OC	3687.0	Semi standard non polar	33892256
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 2-O-b-D-glucoside,4TBDMS,isomer #4	COC1=CC=C(C(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C1OC	3651.1	Semi standard non polar	33892256
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 2-O-b-D-glucoside,4TBDMS,isomer #5	COC1=CC=C(C(O)COC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1OC	3785.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 2-O-b-D-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-00ko-4924000000-55da251f47a8acf36b1e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 2-O-b-D-glucoside GC-MS (4 TMS) - 70eV, Positive	splash10-001r-3292158000-a097702c2815a3bb2e90	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 2-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 - 1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 2-O-b-D-glucoside 10V, Positive-QTOF	splash10-03dl-0409000000-7c086159c6a127aa135f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 2-O-b-D-glucoside 20V, Positive-QTOF	splash10-000t-0902000000-23b0a1eaf88f9cbe5280	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 2-O-b-D-glucoside 40V, Positive-QTOF	splash10-02u3-2900000000-9de8c578bee87076cf95	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 2-O-b-D-glucoside 10V, Negative-QTOF	splash10-0a4i-2809000000-48ceef6b3f81f69a62ce	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 2-O-b-D-glucoside 20V, Negative-QTOF	splash10-03mr-2902000000-5a85b6d8793dacce27b5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 2-O-b-D-glucoside 40V, Negative-QTOF	splash10-059l-8900000000-cb567f9d9249e54c8cf1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 2-O-b-D-glucoside 10V, Negative-QTOF	splash10-0a4i-0109000000-38e03e742dc8ffd39c01	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 2-O-b-D-glucoside 20V, Negative-QTOF	splash10-0a4v-6933000000-2c2751b1c0c36b59bfde	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 2-O-b-D-glucoside 40V, Negative-QTOF	splash10-0536-9712000000-344605acf23351a28ca0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 2-O-b-D-glucoside 10V, Positive-QTOF	splash10-03ea-0905000000-b2a632e096341b639841	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 2-O-b-D-glucoside 20V, Positive-QTOF	splash10-0015-3902000000-eccee99862f38293b48f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 2-O-b-D-glucoside 40V, Positive-QTOF	splash10-052s-5971000000-4fbc2a1c5d3a5f0d5058	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

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

FDB013149

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

85250379

PDB ID

Not Available

ChEBI ID

168392

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 1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 2-O-b-D-glucoside (HMDB0034627)

MOL for HMDB0034627 (1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 2-O-b-D-glucoside)

3D MOL for HMDB0034627 (1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 2-O-b-D-glucoside)

3D SDF for HMDB0034627 (1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 2-O-b-D-glucoside)

3D-SDF for HMDB0034627 (1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 2-O-b-D-glucoside)

PDB for HMDB0034627 (1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 2-O-b-D-glucoside)

3D PDB for HMDB0034627 (1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 2-O-b-D-glucoside)

SMILES for HMDB0034627 (1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 2-O-b-D-glucoside)

INCHI for HMDB0034627 (1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 2-O-b-D-glucoside)

Structure for HMDB0034627 (1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 2-O-b-D-glucoside)

3D Structure for HMDB0034627 (1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 2-O-b-D-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra