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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:30:56 UTC

Update Date

2022-03-07 02:54:10 UTC

HMDB ID

HMDB0034626

Secondary Accession Numbers

HMDB34626

Metabolite Identification

Common Name

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

Description

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

Structure

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

HMDB0034626
     RDKit          3D
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 1-O-b-D-glucoside
 49 50  0  0  0  0  0  0  0  0999 V2000
   -5.5154    2.1254   -0.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6022    2.0113   -1.8411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2748    1.6410   -1.6468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7671    1.3519   -0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4339    0.9870   -0.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5849    0.9043   -1.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8360    0.5092   -1.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3990    0.2283   -2.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6904   -0.7806   -3.2476 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9243   -0.6245   -0.4969 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5537   -0.6736    0.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6449   -1.0662    1.6591 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0244   -0.8340    2.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0756   -1.4176    3.8509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2126   -2.7846    3.6244 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2726   -1.6036    3.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7765   -1.0416    4.4704 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2924   -1.3935    2.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4215   -2.1884    2.4232 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7365   -1.5855    0.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7807   -1.2701   -0.0282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1421    1.2043   -2.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4561    1.5655   -2.7381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9214    1.8492   -4.0152 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1019    0.7766    0.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3459   -3.3212    4.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0763   -2.6916    3.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4999   -2.6568    0.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5371    1.1613   -3.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6649    2.0876   -6.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1677    2.3277   -5.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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 25 49  1  0
M  END


  Mrv0541 05061307582D          

 25 26  0  0  0  0            999 V2000
    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
    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
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    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
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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  4  1  0  0  0  0
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 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
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 17  6  1  0  0  0  0
 18  7  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  9  1  0  0  0  0
 23  2  1  0  0  0  0
 23 10  1  0  0  0  0
 24 11  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>
HMDB0034626

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OC)C=C(C=C1)C(CO)OC1OC(CO)C(O)C(O)C1O

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

> <INCHI_KEY>
SXOCFAICCRYBCD-UHFFFAOYSA-N

> <FORMULA>
C16H24O9

> <MOLECULAR_WEIGHT>
360.3564

> <EXACT_MASS>
360.142032366

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
35.38670657492088

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[1-(3,4-dimethoxyphenyl)-2-hydroxyethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.99

> <JCHEM_LOGP>
-1.5106170703333324

> <ALOGPS_LOGS>
-1.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.183732645287769

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.208087639939693

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810836962722167

> <JCHEM_POLAR_SURFACE_AREA>
138.07

> <JCHEM_REFRACTIVITY>
84.1761

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.54e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[1-(3,4-dimethoxyphenyl)-2-hydroxyethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034626
     RDKit          3D
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 1-O-b-D-glucoside
 49 50  0  0  0  0  0  0  0  0999 V2000
   -5.5154    2.1254   -0.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6022    2.0113   -1.8411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2748    1.6410   -1.6468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7671    1.3519   -0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4339    0.9870   -0.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5849    0.9043   -1.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8360    0.5092   -1.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3990    0.2283   -2.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6904   -0.7806   -3.2476 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9243   -0.6245   -0.4969 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5537   -0.6736    0.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6449   -1.0662    1.6591 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0244   -0.8340    2.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0756   -1.4176    3.8509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2126   -2.7846    3.6244 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2726   -1.6036    3.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7765   -1.0416    4.4704 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2924   -1.3935    2.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4215   -2.1884    2.4232 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7365   -1.5855    0.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7807   -1.2701   -0.0282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1421    1.2043   -2.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4561    1.5655   -2.7381 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5371    1.1613   -3.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6649    2.0876   -6.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1677    2.3277   -5.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8446    0.7054   -5.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
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  5 30  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       1.334  11.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  10.780   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   6.160   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       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       2.667  10.780   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       0.000   9.240   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
CONECT    1   22                                                            
CONECT    2   23                                                            
CONECT    3    4    8                                                       
CONECT    4    3    9                                                       
CONECT    5    8   10                                                       
CONECT    6   11   17                                                       
CONECT    7   12   18                                                       
CONECT    8    3    5   11                                                  
CONECT    9    4   10   22                                                  
CONECT   10    5    9   23                                                  
CONECT   11    6    8   24                                                  
CONECT   12    7   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    7                                                            
CONECT   19   13                                                            
CONECT   20   14                                                            
CONECT   21   15                                                            
CONECT   22    1    9                                                       
CONECT   23    2   10                                                       
CONECT   24   11   16                                                       
CONECT   25   12   16                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

COMPND    HMDB0034626
HETATM    1  C1  UNL     1      -5.515   2.125  -0.779  1.00  0.00           C  
HETATM    2  O1  UNL     1      -4.602   2.011  -1.841  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.275   1.641  -1.647  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.767   1.352  -0.403  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.434   0.987  -0.268  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.585   0.904  -1.366  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.836   0.509  -1.220  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.399   0.228  -2.600  1.00  0.00           C  
HETATM    9  O2  UNL     1       0.690  -0.781  -3.248  1.00  0.00           O  
HETATM   10  O3  UNL     1       0.924  -0.625  -0.497  1.00  0.00           O  
HETATM   11  C8  UNL     1       1.554  -0.674   0.688  1.00  0.00           C  
HETATM   12  O4  UNL     1       0.645  -1.066   1.659  1.00  0.00           O  
HETATM   13  C9  UNL     1       1.024  -0.834   2.952  1.00  0.00           C  
HETATM   14  C10 UNL     1      -0.076  -1.418   3.851  1.00  0.00           C  
HETATM   15  O5  UNL     1      -0.213  -2.785   3.624  1.00  0.00           O  
HETATM   16  C11 UNL     1       2.273  -1.604   3.286  1.00  0.00           C  
HETATM   17  O6  UNL     1       2.776  -1.042   4.470  1.00  0.00           O  
HETATM   18  C12 UNL     1       3.292  -1.394   2.223  1.00  0.00           C  
HETATM   19  O7  UNL     1       4.422  -2.188   2.423  1.00  0.00           O  
HETATM   20  C13 UNL     1       2.737  -1.585   0.807  1.00  0.00           C  
HETATM   21  O8  UNL     1       3.781  -1.270  -0.028  1.00  0.00           O  
HETATM   22  C14 UNL     1      -1.142   1.204  -2.591  1.00  0.00           C  
HETATM   23  C15 UNL     1      -2.456   1.566  -2.738  1.00  0.00           C  
HETATM   24  O9  UNL     1      -2.921   1.849  -4.015  1.00  0.00           O  
HETATM   25  C16 UNL     1      -2.120   1.786  -5.152  1.00  0.00           C  
HETATM   26  H1  UNL     1      -5.432   1.285  -0.085  1.00  0.00           H  
HETATM   27  H2  UNL     1      -6.554   2.092  -1.188  1.00  0.00           H  
HETATM   28  H3  UNL     1      -5.329   3.068  -0.201  1.00  0.00           H  
HETATM   29  H4  UNL     1      -3.449   1.424   0.431  1.00  0.00           H  
HETATM   30  H5  UNL     1      -1.102   0.777   0.734  1.00  0.00           H  
HETATM   31  H6  UNL     1       1.323   1.399  -0.760  1.00  0.00           H  
HETATM   32  H7  UNL     1       2.446  -0.207  -2.504  1.00  0.00           H  
HETATM   33  H8  UNL     1       1.442   1.113  -3.243  1.00  0.00           H  
HETATM   34  H9  UNL     1       0.671  -1.619  -2.729  1.00  0.00           H  
HETATM   35  H10 UNL     1       1.917   0.340   0.949  1.00  0.00           H  
HETATM   36  H11 UNL     1       1.172   0.240   3.192  1.00  0.00           H  
HETATM   37  H12 UNL     1       0.324  -1.310   4.898  1.00  0.00           H  
HETATM   38  H13 UNL     1      -1.037  -0.889   3.714  1.00  0.00           H  
HETATM   39  H14 UNL     1       0.346  -3.321   4.260  1.00  0.00           H  
HETATM   40  H15 UNL     1       2.076  -2.692   3.387  1.00  0.00           H  
HETATM   41  H16 UNL     1       2.322  -1.402   5.274  1.00  0.00           H  
HETATM   42  H17 UNL     1       3.632  -0.336   2.263  1.00  0.00           H  
HETATM   43  H18 UNL     1       5.169  -1.675   2.814  1.00  0.00           H  
HETATM   44  H19 UNL     1       2.500  -2.657   0.727  1.00  0.00           H  
HETATM   45  H20 UNL     1       4.529  -0.811   0.413  1.00  0.00           H  
HETATM   46  H21 UNL     1      -0.537   1.161  -3.498  1.00  0.00           H  
HETATM   47  H22 UNL     1      -2.665   2.088  -6.071  1.00  0.00           H  
HETATM   48  H23 UNL     1      -1.168   2.328  -5.032  1.00  0.00           H  
HETATM   49  H24 UNL     1      -1.845   0.705  -5.336  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   10   31
CONECT    8    9   32   33
CONECT    9   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

HMDB0034626
     RDKit          3D
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 1-O-b-D-glucoside
 49 50  0  0  0  0  0  0  0  0999 V2000
   -5.5154    2.1254   -0.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6022    2.0113   -1.8411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2748    1.6410   -1.6468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7671    1.3519   -0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4339    0.9870   -0.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5849    0.9043   -1.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8360    0.5092   -1.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3990    0.2283   -2.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6904   -0.7806   -3.2476 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9243   -0.6245   -0.4969 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5537   -0.6736    0.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6449   -1.0662    1.6591 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0244   -0.8340    2.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0756   -1.4176    3.8509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2126   -2.7846    3.6244 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2726   -1.6036    3.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7765   -1.0416    4.4704 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2924   -1.3935    2.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4215   -2.1884    2.4232 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7365   -1.5855    0.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7807   -1.2701   -0.0282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1421    1.2043   -2.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4561    1.5655   -2.7381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9214    1.8492   -4.0152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1202    1.7860   -5.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4320    1.2847   -0.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5539    2.0916   -1.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3289    3.0675   -0.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4491    1.4243    0.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1019    0.7766    0.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3229    1.3990   -0.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4460   -0.2072   -2.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4424    1.1130   -3.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6707   -1.6191   -2.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9174    0.3401    0.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1715    0.2397    3.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3238   -1.3097    4.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0367   -0.8888    3.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3459   -3.3212    4.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0763   -2.6916    3.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3221   -1.4015    5.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6325   -0.3364    2.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1690   -1.6748    2.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4999   -2.6568    0.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5292   -0.8110    0.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5371    1.1613   -3.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6649    2.0876   -6.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1677    2.3277   -5.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8446    0.7054   -5.3355 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
  8  9  1  0
  7 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
  8 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-[1-(3,4-dimethoxyphenyl)-2-hydroxyethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

2-[1-(3,4-dimethoxyphenyl)-2-hydroxyethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

251905-98-3

SMILES

COC1=C(OC)C=C(C=C1)C(CO)OC1OC(CO)C(O)C(O)C1O

InChI Identifier

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

InChI Key

SXOCFAICCRYBCD-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
Monosaccharide
Benzenoid
Oxane
Secondary alcohol
Organoheterocyclic compound
Ether
Acetal
Oxacycle
Polyol
Hydrocarbon derivative
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: HMDB0034626)
Cytoplasm (HMDB: HMDB0034626)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034626)

Source

Exogenous

Exogenous (HMDB: HMDB0034626)

Food

Food (HMDB: HMDB0034626)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0034626)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0034626)

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	9.54 g/L	ALOGPS
logP	-0.99	ALOGPS
logP	-1.5	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	12.21	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	35.39 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]+	184.365	31661259
DarkChem	[M-H]-	180.05	31661259
DeepCCS	[M+H]+	184.264	30932474
DeepCCS	[M-H]-	181.906	30932474
DeepCCS	[M-2H]-	216.069	30932474
DeepCCS	[M+Na]+	191.343	30932474
AllCCS	[M+H]+	185.7	32859911
AllCCS	[M+H-H2O]+	182.9	32859911
AllCCS	[M+NH4]+	188.3	32859911
AllCCS	[M+Na]+	189.1	32859911
AllCCS	[M-H]-	181.7	32859911
AllCCS	[M+Na-2H]-	182.1	32859911
AllCCS	[M+HCOO]-	182.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	2.64 minutes	32390414
Predicted by Siyang on May 30, 2022	10.0129 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.15 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	179.0 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1203.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	211.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	93.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	179.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	58.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	273.1 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	319.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	457.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	645.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	144.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	890.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	205.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	219.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	449.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	327.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	134.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 1-O-b-D-glucoside	COC1=C(OC)C=C(C=C1)C(CO)OC1OC(CO)C(O)C(O)C1O	3504.0	Standard polar	33892256
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 1-O-b-D-glucoside	COC1=C(OC)C=C(C=C1)C(CO)OC1OC(CO)C(O)C(O)C1O	3054.7	Standard non polar	33892256
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 1-O-b-D-glucoside	COC1=C(OC)C=C(C=C1)C(CO)OC1OC(CO)C(O)C(O)C1O	3031.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 1-O-b-D-glucoside,1TMS,isomer #1	COC1=CC=C(C(CO[Si](C)(C)C)OC2OC(CO)C(O)C(O)C2O)C=C1OC	3029.6	Semi standard non polar	33892256
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 1-O-b-D-glucoside,1TMS,isomer #2	COC1=CC=C(C(CO)OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C=C1OC	3011.3	Semi standard non polar	33892256
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 1-O-b-D-glucoside,1TMS,isomer #3	COC1=CC=C(C(CO)OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C=C1OC	2978.1	Semi standard non polar	33892256
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 1-O-b-D-glucoside,1TMS,isomer #4	COC1=CC=C(C(CO)OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C=C1OC	2975.4	Semi standard non polar	33892256
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 1-O-b-D-glucoside,1TMS,isomer #5	COC1=CC=C(C(CO)OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C=C1OC	2985.1	Semi standard non polar	33892256
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 1-O-b-D-glucoside,2TMS,isomer #1	COC1=CC=C(C(CO[Si](C)(C)C)OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C=C1OC	2888.6	Semi standard non polar	33892256
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 1-O-b-D-glucoside,2TMS,isomer #10	COC1=CC=C(C(CO)OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1OC	2905.4	Semi standard non polar	33892256
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 1-O-b-D-glucoside,2TMS,isomer #2	COC1=CC=C(C(CO[Si](C)(C)C)OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C=C1OC	2889.1	Semi standard non polar	33892256
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 1-O-b-D-glucoside,2TMS,isomer #3	COC1=CC=C(C(CO[Si](C)(C)C)OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C=C1OC	2891.5	Semi standard non polar	33892256
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 1-O-b-D-glucoside,2TMS,isomer #4	COC1=CC=C(C(CO[Si](C)(C)C)OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C=C1OC	2892.6	Semi standard non polar	33892256
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 1-O-b-D-glucoside,2TMS,isomer #5	COC1=CC=C(C(CO)OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C=C1OC	2902.2	Semi standard non polar	33892256
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 1-O-b-D-glucoside,2TMS,isomer #6	COC1=CC=C(C(CO)OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C=C1OC	2906.8	Semi standard non polar	33892256
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 1-O-b-D-glucoside,2TMS,isomer #7	COC1=CC=C(C(CO)OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C=C1OC	2906.8	Semi standard non polar	33892256
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 1-O-b-D-glucoside,2TMS,isomer #8	COC1=CC=C(C(CO)OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1OC	2899.0	Semi standard non polar	33892256
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 1-O-b-D-glucoside,2TMS,isomer #9	COC1=CC=C(C(CO)OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1OC	2897.9	Semi standard non polar	33892256
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 1-O-b-D-glucoside,3TMS,isomer #1	COC1=CC=C(C(CO[Si](C)(C)C)OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C=C1OC	2813.2	Semi standard non polar	33892256
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 1-O-b-D-glucoside,3TMS,isomer #10	COC1=CC=C(C(CO)OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1OC	2876.2	Semi standard non polar	33892256
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 1-O-b-D-glucoside,3TMS,isomer #2	COC1=CC=C(C(CO[Si](C)(C)C)OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C=C1OC	2797.9	Semi standard non polar	33892256
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 1-O-b-D-glucoside,3TMS,isomer #3	COC1=CC=C(C(CO[Si](C)(C)C)OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C=C1OC	2821.4	Semi standard non polar	33892256
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 1-O-b-D-glucoside,3TMS,isomer #4	COC1=CC=C(C(CO[Si](C)(C)C)OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1OC	2818.4	Semi standard non polar	33892256
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 1-O-b-D-glucoside,3TMS,isomer #5	COC1=CC=C(C(CO[Si](C)(C)C)OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1OC	2848.2	Semi standard non polar	33892256
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 1-O-b-D-glucoside,3TMS,isomer #6	COC1=CC=C(C(CO[Si](C)(C)C)OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1OC	2823.2	Semi standard non polar	33892256
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 1-O-b-D-glucoside,3TMS,isomer #7	COC1=CC=C(C(CO)OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1OC	2843.4	Semi standard non polar	33892256
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 1-O-b-D-glucoside,3TMS,isomer #8	COC1=CC=C(C(CO)OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1OC	2873.0	Semi standard non polar	33892256
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 1-O-b-D-glucoside,3TMS,isomer #9	COC1=CC=C(C(CO)OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1OC	2839.0	Semi standard non polar	33892256
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 1-O-b-D-glucoside,4TMS,isomer #1	COC1=CC=C(C(CO[Si](C)(C)C)OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1OC	2742.9	Semi standard non polar	33892256
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 1-O-b-D-glucoside,4TMS,isomer #2	COC1=CC=C(C(CO[Si](C)(C)C)OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1OC	2790.0	Semi standard non polar	33892256
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 1-O-b-D-glucoside,4TMS,isomer #3	COC1=CC=C(C(CO[Si](C)(C)C)OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1OC	2742.2	Semi standard non polar	33892256
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 1-O-b-D-glucoside,4TMS,isomer #4	COC1=CC=C(C(CO[Si](C)(C)C)OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1OC	2768.4	Semi standard non polar	33892256
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 1-O-b-D-glucoside,4TMS,isomer #5	COC1=CC=C(C(CO)OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1OC	2797.3	Semi standard non polar	33892256
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 1-O-b-D-glucoside,5TMS,isomer #1	COC1=CC=C(C(CO[Si](C)(C)C)OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1OC	2780.3	Semi standard non polar	33892256
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 1-O-b-D-glucoside,1TBDMS,isomer #1	COC1=CC=C(C(CO[Si](C)(C)C(C)(C)C)OC2OC(CO)C(O)C(O)C2O)C=C1OC	3271.3	Semi standard non polar	33892256
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 1-O-b-D-glucoside,1TBDMS,isomer #2	COC1=CC=C(C(CO)OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C=C1OC	3261.1	Semi standard non polar	33892256
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 1-O-b-D-glucoside,1TBDMS,isomer #3	COC1=CC=C(C(CO)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1OC	3264.1	Semi standard non polar	33892256
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 1-O-b-D-glucoside,1TBDMS,isomer #4	COC1=CC=C(C(CO)OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1OC	3254.2	Semi standard non polar	33892256
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 1-O-b-D-glucoside,1TBDMS,isomer #5	COC1=CC=C(C(CO)OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1OC	3266.6	Semi standard non polar	33892256
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 1-O-b-D-glucoside,2TBDMS,isomer #1	COC1=CC=C(C(CO[Si](C)(C)C(C)(C)C)OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C=C1OC	3388.3	Semi standard non polar	33892256
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 1-O-b-D-glucoside,2TBDMS,isomer #10	COC1=CC=C(C(CO)OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1OC	3460.1	Semi standard non polar	33892256
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 1-O-b-D-glucoside,2TBDMS,isomer #2	COC1=CC=C(C(CO[Si](C)(C)C(C)(C)C)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1OC	3428.9	Semi standard non polar	33892256
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 1-O-b-D-glucoside,2TBDMS,isomer #3	COC1=CC=C(C(CO[Si](C)(C)C(C)(C)C)OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1OC	3419.6	Semi standard non polar	33892256
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 1-O-b-D-glucoside,2TBDMS,isomer #4	COC1=CC=C(C(CO[Si](C)(C)C(C)(C)C)OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1OC	3418.4	Semi standard non polar	33892256
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 1-O-b-D-glucoside,2TBDMS,isomer #5	COC1=CC=C(C(CO)OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1OC	3433.6	Semi standard non polar	33892256
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 1-O-b-D-glucoside,2TBDMS,isomer #6	COC1=CC=C(C(CO)OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1OC	3431.4	Semi standard non polar	33892256
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 1-O-b-D-glucoside,2TBDMS,isomer #7	COC1=CC=C(C(CO)OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1OC	3422.5	Semi standard non polar	33892256
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 1-O-b-D-glucoside,2TBDMS,isomer #8	COC1=CC=C(C(CO)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1OC	3454.9	Semi standard non polar	33892256
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 1-O-b-D-glucoside,2TBDMS,isomer #9	COC1=CC=C(C(CO)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1OC	3448.7	Semi standard non polar	33892256
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 1-O-b-D-glucoside,3TBDMS,isomer #1	COC1=CC=C(C(CO[Si](C)(C)C(C)(C)C)OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1OC	3549.1	Semi standard non polar	33892256
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 1-O-b-D-glucoside,3TBDMS,isomer #10	COC1=CC=C(C(CO)OC2OC(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	3578.1	Semi standard non polar	33892256
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 1-O-b-D-glucoside,3TBDMS,isomer #2	COC1=CC=C(C(CO[Si](C)(C)C(C)(C)C)OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1OC	3549.3	Semi standard non polar	33892256
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 1-O-b-D-glucoside,3TBDMS,isomer #3	COC1=CC=C(C(CO[Si](C)(C)C(C)(C)C)OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1OC	3536.5	Semi standard non polar	33892256
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 1-O-b-D-glucoside,3TBDMS,isomer #4	COC1=CC=C(C(CO[Si](C)(C)C(C)(C)C)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1OC	3546.9	Semi standard non polar	33892256
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 1-O-b-D-glucoside,3TBDMS,isomer #5	COC1=CC=C(C(CO[Si](C)(C)C(C)(C)C)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1OC	3559.5	Semi standard non polar	33892256
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 1-O-b-D-glucoside,3TBDMS,isomer #6	COC1=CC=C(C(CO[Si](C)(C)C(C)(C)C)OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1OC	3563.7	Semi standard non polar	33892256
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 1-O-b-D-glucoside,3TBDMS,isomer #7	COC1=CC=C(C(CO)OC2OC(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	3588.0	Semi standard non polar	33892256
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 1-O-b-D-glucoside,3TBDMS,isomer #8	COC1=CC=C(C(CO)OC2OC(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	3592.2	Semi standard non polar	33892256
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 1-O-b-D-glucoside,3TBDMS,isomer #9	COC1=CC=C(C(CO)OC2OC(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	3572.7	Semi standard non polar	33892256
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 1-O-b-D-glucoside,4TBDMS,isomer #1	COC1=CC=C(C(CO[Si](C)(C)C(C)(C)C)OC2OC(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	3695.6	Semi standard non polar	33892256
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 1-O-b-D-glucoside,4TBDMS,isomer #2	COC1=CC=C(C(CO[Si](C)(C)C(C)(C)C)OC2OC(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	3724.4	Semi standard non polar	33892256
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 1-O-b-D-glucoside,4TBDMS,isomer #3	COC1=CC=C(C(CO[Si](C)(C)C(C)(C)C)OC2OC(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	3696.3	Semi standard non polar	33892256
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 1-O-b-D-glucoside,4TBDMS,isomer #4	COC1=CC=C(C(CO[Si](C)(C)C(C)(C)C)OC2OC(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	3670.7	Semi standard non polar	33892256
1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 1-O-b-D-glucoside,4TBDMS,isomer #5	COC1=CC=C(C(CO)OC2OC(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	3730.2	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 1-O-b-D-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-116u-6956000000-1f4c3d9971aed7b96b1c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 1-O-b-D-glucoside GC-MS (4 TMS) - 70eV, Positive	splash10-001i-2482179000-91454c02df02a8359213	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 1-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 1-O-b-D-glucoside 10V, Positive-QTOF	splash10-01ow-0905000000-c8cc5562c66fce0e188b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 1-O-b-D-glucoside 20V, Positive-QTOF	splash10-001j-0900000000-1974379fc0481e197d81	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 1-O-b-D-glucoside 40V, Positive-QTOF	splash10-001j-1900000000-98190aa6303eb3467274	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 1-O-b-D-glucoside 10V, Negative-QTOF	splash10-0a4j-1819000000-0a41c76250498a2bf11e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 1-O-b-D-glucoside 20V, Negative-QTOF	splash10-000t-1902000000-93cbb76a7d0c39dbca72	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 1-O-b-D-glucoside 40V, Negative-QTOF	splash10-001a-2900000000-2f25d43f787524df2bdf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 1-O-b-D-glucoside 10V, Negative-QTOF	splash10-0a4l-0209000000-350104c1ad62e73d55df	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 1-O-b-D-glucoside 20V, Negative-QTOF	splash10-0ap0-2914000000-5e8701424ef229d59a2d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 1-O-b-D-glucoside 40V, Negative-QTOF	splash10-067r-2900000000-6d25d02ce624bfc2d938	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 1-O-b-D-glucoside 10V, Positive-QTOF	splash10-01ot-0902000000-c66890e9fe2348ea3a6b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 1-O-b-D-glucoside 20V, Positive-QTOF	splash10-001j-0900000000-de2c6cf5f836d2418ace	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 1-O-b-D-glucoside 40V, Positive-QTOF	splash10-0w2j-2920000000-b82a4d95c706b29c1463	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

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

FDB013148

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

85242014

PDB ID

Not Available

ChEBI ID

167946

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 1-O-b-D-glucoside (HMDB0034626)

MOL for HMDB0034626 (1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 1-O-b-D-glucoside)

3D MOL for HMDB0034626 (1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 1-O-b-D-glucoside)

3D SDF for HMDB0034626 (1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 1-O-b-D-glucoside)

3D-SDF for HMDB0034626 (1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 1-O-b-D-glucoside)

PDB for HMDB0034626 (1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 1-O-b-D-glucoside)

3D PDB for HMDB0034626 (1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 1-O-b-D-glucoside)

SMILES for HMDB0034626 (1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 1-O-b-D-glucoside)

INCHI for HMDB0034626 (1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 1-O-b-D-glucoside)

Structure for HMDB0034626 (1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 1-O-b-D-glucoside)

3D Structure for HMDB0034626 (1-(3,4-Dimethoxyphenyl)-1,2-ethanediol 1-O-b-D-glucoside)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra