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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:41:31 UTC

Update Date

2022-03-07 02:55:44 UTC

HMDB ID

HMDB0038381

Secondary Accession Numbers

HMDB38381

Metabolite Identification

Common Name

2-(4-Hydroxy-3,5-dimethoxyphenyl)ethanol 4'-glucoside

Description

2-(4-Hydroxy-3,5-dimethoxyphenyl)ethanol 4'-glucoside belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. 2-(4-Hydroxy-3,5-dimethoxyphenyl)ethanol 4'-glucoside has been detected, but not quantified in, fruits. This could make 2-(4-hydroxy-3,5-dimethoxyphenyl)ethanol 4'-glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-(4-Hydroxy-3,5-dimethoxyphenyl)ethanol 4'-glucoside.

Structure

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

HMDB0038381
     RDKit          3D
2-(4-Hydroxy-3,5-dimethoxyphenyl)ethanol 4'-glucoside
 49 50  0  0  0  0  0  0  0  0999 V2000
    1.2833    3.6610    1.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6991    2.3620    1.4414 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4252    1.2554    1.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7710    1.4188    0.7645 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5296    0.3202    0.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9784    0.4406    0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0204    0.6826   -1.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4239   -0.4010   -2.0686 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9476   -0.9176    0.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5958   -1.0708    0.7007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0023   -2.3223    0.6693 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8067   -3.4226    0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8228    0.0146    1.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4903   -0.2035    1.3701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5630   -0.1716    0.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3998    0.8659    0.8589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5205    1.0360    0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2174    1.5200   -1.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4149    1.6686   -2.0204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3929   -0.1728    0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0850   -0.3579    1.2522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5829   -1.4046   -0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3675   -2.5084    0.0382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3377   -1.4566    0.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7652   -1.5945    1.8685 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5388    4.4359    1.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0442    3.6662    2.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8365    3.8742    0.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2264    2.4043    0.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5119   -0.5047    0.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4388    1.5771   -1.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2251   -4.3444    0.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6422   -3.5794    1.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3314   -3.2420   -0.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2141    0.0546   -0.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6379   -1.1731    1.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3564   -1.3938   -1.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2210   -2.6605    1.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7111   -2.2852    0.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1391   -2.2742    2.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
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 25 49  1  0
M  END


  Mrv0541 05061310252D          

 25 26  0  0  0  0            999 V2000
    0.7145    1.2375    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
   -0.7145    4.5375    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
    0.0000    3.3000    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
   -3.5724    1.2375    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
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    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
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    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
  4  3  1  0  0  0  0
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 10  6  2  0  0  0  0
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 19 12  1  0  0  0  0
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 21 14  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 15  1  0  0  0  0
 25 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038381

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(CCO)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H24O9/c1-22-9-5-8(3-4-17)6-10(23-2)15(9)25-16-14(21)13(20)12(19)11(7-18)24-16/h5-6,11-14,16-21H,3-4,7H2,1-2H3

> <INCHI_KEY>
PSZXKZGDJMPMIO-UHFFFAOYSA-N

> <FORMULA>
C16H24O9

> <MOLECULAR_WEIGHT>
360.3564

> <EXACT_MASS>
360.142032366

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
35.91496487352564

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.67

> <JCHEM_LOGP>
-1.3924186926666662

> <ALOGPS_LOGS>
-1.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.195149409916851

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.1997919075493

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4230246871684997

> <JCHEM_POLAR_SURFACE_AREA>
138.07

> <JCHEM_REFRACTIVITY>
84.68060000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.37e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038381
     RDKit          3D
2-(4-Hydroxy-3,5-dimethoxyphenyl)ethanol 4'-glucoside
 49 50  0  0  0  0  0  0  0  0999 V2000
    1.2833    3.6610    1.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6991    2.3620    1.4414 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4252    1.2554    1.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7710    1.4188    0.7645 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5296    0.3202    0.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9784    0.4406    0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0204    0.6826   -1.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4239   -0.4010   -2.0686 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9476   -0.9176    0.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5958   -1.0708    0.7007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0023   -2.3223    0.6693 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8067   -3.4226    0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8228    0.0146    1.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4903   -0.2035    1.3701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5630   -0.1716    0.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3998    0.8659    0.8589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5205    1.0360    0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2174    1.5200   -1.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4149    1.6686   -2.0204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3929   -0.1728    0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0850   -0.3579    1.2522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5829   -1.4046   -0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3675   -2.5084    0.0382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3377   -1.4566    0.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7652   -1.5945    1.8685 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5388    4.4359    1.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0442    3.6662    2.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8365    3.8742    0.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2264    2.4043    0.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5119   -0.5047    0.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4388    1.5771   -1.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6422   -3.5794    1.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3314   -3.2420   -0.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2141    0.0546   -0.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6379   -1.1731    1.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3564   -1.3938   -1.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2210   -2.6605    1.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7111   -2.2852    0.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1391   -2.2742    2.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 13  3  1  0
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  4 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
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 15 39  1  0
 17 40  1  0
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 20 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
 24 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   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001  -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      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.667  10.780   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -6.668   3.850   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1   22                                                            
CONECT    2   23                                                            
CONECT    3    4    8                                                       
CONECT    4    3   17                                                       
CONECT    5    8    9                                                       
CONECT    6    8   10                                                       
CONECT    7   11   18                                                       
CONECT    8    3    5    6                                                  
CONECT    9    5   15   22                                                  
CONECT   10    6   15   23                                                  
CONECT   11    7   12   24                                                  
CONECT   12   11   13   19                                                  
CONECT   13   12   14   20                                                  
CONECT   14   13   16   21                                                  
CONECT   15    9   10   25                                                  
CONECT   16   14   24   25                                                  
CONECT   17    4                                                            
CONECT   18    7                                                            
CONECT   19   12                                                            
CONECT   20   13                                                            
CONECT   21   14                                                            
CONECT   22    1    9                                                       
CONECT   23    2   10                                                       
CONECT   24   11   16                                                       
CONECT   25   15   16                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

COMPND    HMDB0038381
HETATM    1  C1  UNL     1       1.283   3.661   1.482  1.00  0.00           C  
HETATM    2  O1  UNL     1       0.699   2.362   1.441  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.425   1.255   1.089  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.771   1.419   0.764  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.530   0.320   0.405  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.978   0.441   0.047  1.00  0.00           C  
HETATM    7  C6  UNL     1       5.020   0.683  -1.459  1.00  0.00           C  
HETATM    8  O2  UNL     1       4.424  -0.401  -2.069  1.00  0.00           O  
HETATM    9  C7  UNL     1       2.948  -0.918   0.373  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.596  -1.071   0.701  1.00  0.00           C  
HETATM   11  O3  UNL     1       1.002  -2.322   0.669  1.00  0.00           O  
HETATM   12  C9  UNL     1       1.807  -3.423   0.298  1.00  0.00           C  
HETATM   13  C10 UNL     1       0.823   0.015   1.062  1.00  0.00           C  
HETATM   14  O4  UNL     1      -0.490  -0.203   1.370  1.00  0.00           O  
HETATM   15  C11 UNL     1      -1.563  -0.172   0.456  1.00  0.00           C  
HETATM   16  O5  UNL     1      -2.400   0.866   0.859  1.00  0.00           O  
HETATM   17  C12 UNL     1      -3.520   1.036   0.094  1.00  0.00           C  
HETATM   18  C13 UNL     1      -3.217   1.520  -1.308  1.00  0.00           C  
HETATM   19  O6  UNL     1      -4.415   1.669  -2.020  1.00  0.00           O  
HETATM   20  C14 UNL     1      -4.393  -0.173   0.035  1.00  0.00           C  
HETATM   21  O7  UNL     1      -5.085  -0.358   1.252  1.00  0.00           O  
HETATM   22  C15 UNL     1      -3.583  -1.405  -0.311  1.00  0.00           C  
HETATM   23  O8  UNL     1      -4.367  -2.508   0.038  1.00  0.00           O  
HETATM   24  C16 UNL     1      -2.338  -1.457   0.538  1.00  0.00           C  
HETATM   25  O9  UNL     1      -2.765  -1.594   1.869  1.00  0.00           O  
HETATM   26  H1  UNL     1       0.539   4.436   1.710  1.00  0.00           H  
HETATM   27  H2  UNL     1       2.044   3.666   2.289  1.00  0.00           H  
HETATM   28  H3  UNL     1       1.836   3.874   0.532  1.00  0.00           H  
HETATM   29  H4  UNL     1       3.226   2.404   0.792  1.00  0.00           H  
HETATM   30  H5  UNL     1       5.465   1.252   0.613  1.00  0.00           H  
HETATM   31  H6  UNL     1       5.512  -0.505   0.284  1.00  0.00           H  
HETATM   32  H7  UNL     1       4.439   1.577  -1.706  1.00  0.00           H  
HETATM   33  H8  UNL     1       6.074   0.769  -1.768  1.00  0.00           H  
HETATM   34  H9  UNL     1       4.912  -1.238  -1.841  1.00  0.00           H  
HETATM   35  H10 UNL     1       3.554  -1.782   0.088  1.00  0.00           H  
HETATM   36  H11 UNL     1       1.225  -4.344   0.162  1.00  0.00           H  
HETATM   37  H12 UNL     1       2.642  -3.579   1.035  1.00  0.00           H  
HETATM   38  H13 UNL     1       2.331  -3.242  -0.676  1.00  0.00           H  
HETATM   39  H14 UNL     1      -1.214   0.055  -0.563  1.00  0.00           H  
HETATM   40  H15 UNL     1      -4.116   1.849   0.574  1.00  0.00           H  
HETATM   41  H16 UNL     1      -2.562   0.837  -1.873  1.00  0.00           H  
HETATM   42  H17 UNL     1      -2.707   2.494  -1.238  1.00  0.00           H  
HETATM   43  H18 UNL     1      -5.128   2.062  -1.471  1.00  0.00           H  
HETATM   44  H19 UNL     1      -5.177  -0.038  -0.740  1.00  0.00           H  
HETATM   45  H20 UNL     1      -5.638  -1.173   1.149  1.00  0.00           H  
HETATM   46  H21 UNL     1      -3.356  -1.394  -1.395  1.00  0.00           H  
HETATM   47  H22 UNL     1      -4.221  -2.661   1.006  1.00  0.00           H  
HETATM   48  H23 UNL     1      -1.711  -2.285   0.208  1.00  0.00           H  
HETATM   49  H24 UNL     1      -2.139  -2.274   2.265  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3
CONECT    3    4    4   13
CONECT    4    5   29
CONECT    5    6    9    9
CONECT    6    7   30   31
CONECT    7    8   32   33
CONECT    8   34
CONECT    9   10   35
CONECT   10   11   13   13
CONECT   11   12
CONECT   12   36   37   38
CONECT   13   14
CONECT   14   15
CONECT   15   16   24   39
CONECT   16   17
CONECT   17   18   20   40
CONECT   18   19   41   42
CONECT   19   43
CONECT   20   21   22   44
CONECT   21   45
CONECT   22   23   24   46
CONECT   23   47
CONECT   24   25   48
CONECT   25   49
END

HMDB0038381
     RDKit          3D
2-(4-Hydroxy-3,5-dimethoxyphenyl)ethanol 4'-glucoside
 49 50  0  0  0  0  0  0  0  0999 V2000
    1.2833    3.6610    1.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6991    2.3620    1.4414 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4252    1.2554    1.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7710    1.4188    0.7645 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5296    0.3202    0.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9784    0.4406    0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0204    0.6826   -1.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4239   -0.4010   -2.0686 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9476   -0.9176    0.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5958   -1.0708    0.7007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0023   -2.3223    0.6693 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8067   -3.4226    0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8228    0.0146    1.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4903   -0.2035    1.3701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5630   -0.1716    0.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3998    0.8659    0.8589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5205    1.0360    0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2174    1.5200   -1.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4149    1.6686   -2.0204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3929   -0.1728    0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0850   -0.3579    1.2522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5829   -1.4046   -0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3675   -2.5084    0.0382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3377   -1.4566    0.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7652   -1.5945    1.8685 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5388    4.4359    1.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0442    3.6662    2.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8365    3.8742    0.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2264    2.4043    0.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4646    1.2523    0.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5119   -0.5047    0.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4388    1.5771   -1.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0745    0.7685   -1.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9118   -1.2378   -1.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5538   -1.7820    0.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2251   -4.3444    0.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6422   -3.5794    1.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3314   -3.2420   -0.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2141    0.0546   -0.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1157    1.8487    0.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5617    0.8367   -1.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7072    2.4940   -1.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1278    2.0620   -1.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1768   -0.0385   -0.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6379   -1.1731    1.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3564   -1.3938   -1.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2210   -2.6605    1.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7111   -2.2852    0.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1391   -2.2742    2.2652 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  1  0
  6  7  1  0
  7  8  1  0
  5  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 13  3  1  0
 24 15  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  9 35  1  0
 12 36  1  0
 12 37  1  0
 12 38  1  0
 15 39  1  0
 17 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
 24 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-[4-(2-hydroxyethyl)-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

2-[4-(2-hydroxyethyl)-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

COC1=CC(CCO)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C16H24O9/c1-22-9-5-8(3-4-17)6-10(23-2)15(9)25-16-14(21)13(20)12(19)11(7-18)24-16/h5-6,11-14,16-21H,3-4,7H2,1-2H3

InChI Key

PSZXKZGDJMPMIO-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Hexose monosaccharide
O-glycosyl compound
M-dimethoxybenzene
Dimethoxybenzene
Tyrosol derivative
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
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: HMDB0038381)
Cytoplasm (HMDB: HMDB0038381)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038381)

Source

Exogenous

Food

Food (HMDB: HMDB0038381)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0038381)

Not Available

Nutrient (HMDB: HMDB0038381)

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	6.37 g/L	ALOGPS
logP	-0.67	ALOGPS
logP	-1.4	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-2.4	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	84.68 m³·mol⁻¹	ChemAxon
Polarizability	35.91 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]+	181.13	31661259
DarkChem	[M-H]-	180.546	31661259
DeepCCS	[M+H]+	180.056	30932474
DeepCCS	[M-H]-	177.698	30932474
DeepCCS	[M-2H]-	211.521	30932474
DeepCCS	[M+Na]+	186.747	30932474
AllCCS	[M+H]+	185.0	32859911
AllCCS	[M+H-H2O]+	182.2	32859911
AllCCS	[M+NH4]+	187.5	32859911
AllCCS	[M+Na]+	188.3	32859911
AllCCS	[M-H]-	181.6	32859911
AllCCS	[M+Na-2H]-	182.0	32859911
AllCCS	[M+HCOO]-	182.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-(4-Hydroxy-3,5-dimethoxyphenyl)ethanol 4'-glucoside	COC1=CC(CCO)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O	3562.1	Standard polar	33892256
2-(4-Hydroxy-3,5-dimethoxyphenyl)ethanol 4'-glucoside	COC1=CC(CCO)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O	3064.8	Standard non polar	33892256
2-(4-Hydroxy-3,5-dimethoxyphenyl)ethanol 4'-glucoside	COC1=CC(CCO)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O	3115.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-(4-Hydroxy-3,5-dimethoxyphenyl)ethanol 4'-glucoside,1TMS,isomer #1	COC1=CC(CCO[Si](C)(C)C)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O	3021.0	Semi standard non polar	33892256
2-(4-Hydroxy-3,5-dimethoxyphenyl)ethanol 4'-glucoside,1TMS,isomer #2	COC1=CC(CCO)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	3001.3	Semi standard non polar	33892256
2-(4-Hydroxy-3,5-dimethoxyphenyl)ethanol 4'-glucoside,1TMS,isomer #3	COC1=CC(CCO)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	2991.4	Semi standard non polar	33892256
2-(4-Hydroxy-3,5-dimethoxyphenyl)ethanol 4'-glucoside,1TMS,isomer #4	COC1=CC(CCO)=CC(OC)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	2975.9	Semi standard non polar	33892256
2-(4-Hydroxy-3,5-dimethoxyphenyl)ethanol 4'-glucoside,1TMS,isomer #5	COC1=CC(CCO)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	2995.4	Semi standard non polar	33892256
2-(4-Hydroxy-3,5-dimethoxyphenyl)ethanol 4'-glucoside,2TMS,isomer #1	COC1=CC(CCO[Si](C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	2916.6	Semi standard non polar	33892256
2-(4-Hydroxy-3,5-dimethoxyphenyl)ethanol 4'-glucoside,2TMS,isomer #10	COC1=CC(CCO)=CC(OC)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2924.8	Semi standard non polar	33892256
2-(4-Hydroxy-3,5-dimethoxyphenyl)ethanol 4'-glucoside,2TMS,isomer #2	COC1=CC(CCO[Si](C)(C)C)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	2910.0	Semi standard non polar	33892256
2-(4-Hydroxy-3,5-dimethoxyphenyl)ethanol 4'-glucoside,2TMS,isomer #3	COC1=CC(CCO[Si](C)(C)C)=CC(OC)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	2913.0	Semi standard non polar	33892256
2-(4-Hydroxy-3,5-dimethoxyphenyl)ethanol 4'-glucoside,2TMS,isomer #4	COC1=CC(CCO[Si](C)(C)C)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	2920.6	Semi standard non polar	33892256
2-(4-Hydroxy-3,5-dimethoxyphenyl)ethanol 4'-glucoside,2TMS,isomer #5	COC1=CC(CCO)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2939.0	Semi standard non polar	33892256
2-(4-Hydroxy-3,5-dimethoxyphenyl)ethanol 4'-glucoside,2TMS,isomer #6	COC1=CC(CCO)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2923.2	Semi standard non polar	33892256
2-(4-Hydroxy-3,5-dimethoxyphenyl)ethanol 4'-glucoside,2TMS,isomer #7	COC1=CC(CCO)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2946.4	Semi standard non polar	33892256
2-(4-Hydroxy-3,5-dimethoxyphenyl)ethanol 4'-glucoside,2TMS,isomer #8	COC1=CC(CCO)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2912.9	Semi standard non polar	33892256
2-(4-Hydroxy-3,5-dimethoxyphenyl)ethanol 4'-glucoside,2TMS,isomer #9	COC1=CC(CCO)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2912.1	Semi standard non polar	33892256
2-(4-Hydroxy-3,5-dimethoxyphenyl)ethanol 4'-glucoside,3TMS,isomer #1	COC1=CC(CCO[Si](C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2873.6	Semi standard non polar	33892256
2-(4-Hydroxy-3,5-dimethoxyphenyl)ethanol 4'-glucoside,3TMS,isomer #10	COC1=CC(CCO)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2901.0	Semi standard non polar	33892256
2-(4-Hydroxy-3,5-dimethoxyphenyl)ethanol 4'-glucoside,3TMS,isomer #2	COC1=CC(CCO[Si](C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2851.6	Semi standard non polar	33892256
2-(4-Hydroxy-3,5-dimethoxyphenyl)ethanol 4'-glucoside,3TMS,isomer #3	COC1=CC(CCO[Si](C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2872.8	Semi standard non polar	33892256
2-(4-Hydroxy-3,5-dimethoxyphenyl)ethanol 4'-glucoside,3TMS,isomer #4	COC1=CC(CCO[Si](C)(C)C)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2862.2	Semi standard non polar	33892256
2-(4-Hydroxy-3,5-dimethoxyphenyl)ethanol 4'-glucoside,3TMS,isomer #5	COC1=CC(CCO[Si](C)(C)C)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2866.7	Semi standard non polar	33892256
2-(4-Hydroxy-3,5-dimethoxyphenyl)ethanol 4'-glucoside,3TMS,isomer #6	COC1=CC(CCO[Si](C)(C)C)=CC(OC)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2853.1	Semi standard non polar	33892256
2-(4-Hydroxy-3,5-dimethoxyphenyl)ethanol 4'-glucoside,3TMS,isomer #7	COC1=CC(CCO)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2894.7	Semi standard non polar	33892256
2-(4-Hydroxy-3,5-dimethoxyphenyl)ethanol 4'-glucoside,3TMS,isomer #8	COC1=CC(CCO)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2917.6	Semi standard non polar	33892256
2-(4-Hydroxy-3,5-dimethoxyphenyl)ethanol 4'-glucoside,3TMS,isomer #9	COC1=CC(CCO)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2888.2	Semi standard non polar	33892256
2-(4-Hydroxy-3,5-dimethoxyphenyl)ethanol 4'-glucoside,4TMS,isomer #1	COC1=CC(CCO[Si](C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2844.9	Semi standard non polar	33892256
2-(4-Hydroxy-3,5-dimethoxyphenyl)ethanol 4'-glucoside,4TMS,isomer #2	COC1=CC(CCO[Si](C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2877.4	Semi standard non polar	33892256
2-(4-Hydroxy-3,5-dimethoxyphenyl)ethanol 4'-glucoside,4TMS,isomer #3	COC1=CC(CCO[Si](C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2831.9	Semi standard non polar	33892256
2-(4-Hydroxy-3,5-dimethoxyphenyl)ethanol 4'-glucoside,4TMS,isomer #4	COC1=CC(CCO[Si](C)(C)C)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2823.5	Semi standard non polar	33892256
2-(4-Hydroxy-3,5-dimethoxyphenyl)ethanol 4'-glucoside,4TMS,isomer #5	COC1=CC(CCO)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2894.8	Semi standard non polar	33892256
2-(4-Hydroxy-3,5-dimethoxyphenyl)ethanol 4'-glucoside,5TMS,isomer #1	COC1=CC(CCO[Si](C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2874.7	Semi standard non polar	33892256
2-(4-Hydroxy-3,5-dimethoxyphenyl)ethanol 4'-glucoside,1TBDMS,isomer #1	COC1=CC(CCO[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O	3267.7	Semi standard non polar	33892256
2-(4-Hydroxy-3,5-dimethoxyphenyl)ethanol 4'-glucoside,1TBDMS,isomer #2	COC1=CC(CCO)=CC(OC)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3237.1	Semi standard non polar	33892256
2-(4-Hydroxy-3,5-dimethoxyphenyl)ethanol 4'-glucoside,1TBDMS,isomer #3	COC1=CC(CCO)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3264.3	Semi standard non polar	33892256
2-(4-Hydroxy-3,5-dimethoxyphenyl)ethanol 4'-glucoside,1TBDMS,isomer #4	COC1=CC(CCO)=CC(OC)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3246.2	Semi standard non polar	33892256
2-(4-Hydroxy-3,5-dimethoxyphenyl)ethanol 4'-glucoside,1TBDMS,isomer #5	COC1=CC(CCO)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3259.2	Semi standard non polar	33892256
2-(4-Hydroxy-3,5-dimethoxyphenyl)ethanol 4'-glucoside,2TBDMS,isomer #1	COC1=CC(CCO[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3383.2	Semi standard non polar	33892256
2-(4-Hydroxy-3,5-dimethoxyphenyl)ethanol 4'-glucoside,2TBDMS,isomer #10	COC1=CC(CCO)=CC(OC)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3428.5	Semi standard non polar	33892256
2-(4-Hydroxy-3,5-dimethoxyphenyl)ethanol 4'-glucoside,2TBDMS,isomer #2	COC1=CC(CCO[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3417.1	Semi standard non polar	33892256
2-(4-Hydroxy-3,5-dimethoxyphenyl)ethanol 4'-glucoside,2TBDMS,isomer #3	COC1=CC(CCO[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3406.8	Semi standard non polar	33892256
2-(4-Hydroxy-3,5-dimethoxyphenyl)ethanol 4'-glucoside,2TBDMS,isomer #4	COC1=CC(CCO[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3420.1	Semi standard non polar	33892256
2-(4-Hydroxy-3,5-dimethoxyphenyl)ethanol 4'-glucoside,2TBDMS,isomer #5	COC1=CC(CCO)=CC(OC)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3411.8	Semi standard non polar	33892256
2-(4-Hydroxy-3,5-dimethoxyphenyl)ethanol 4'-glucoside,2TBDMS,isomer #6	COC1=CC(CCO)=CC(OC)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3387.5	Semi standard non polar	33892256
2-(4-Hydroxy-3,5-dimethoxyphenyl)ethanol 4'-glucoside,2TBDMS,isomer #7	COC1=CC(CCO)=CC(OC)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3412.9	Semi standard non polar	33892256
2-(4-Hydroxy-3,5-dimethoxyphenyl)ethanol 4'-glucoside,2TBDMS,isomer #8	COC1=CC(CCO)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3412.7	Semi standard non polar	33892256
2-(4-Hydroxy-3,5-dimethoxyphenyl)ethanol 4'-glucoside,2TBDMS,isomer #9	COC1=CC(CCO)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3423.9	Semi standard non polar	33892256
2-(4-Hydroxy-3,5-dimethoxyphenyl)ethanol 4'-glucoside,3TBDMS,isomer #1	COC1=CC(CCO[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3558.9	Semi standard non polar	33892256
2-(4-Hydroxy-3,5-dimethoxyphenyl)ethanol 4'-glucoside,3TBDMS,isomer #10	COC1=CC(CCO)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3569.4	Semi standard non polar	33892256
2-(4-Hydroxy-3,5-dimethoxyphenyl)ethanol 4'-glucoside,3TBDMS,isomer #2	COC1=CC(CCO[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3563.9	Semi standard non polar	33892256
2-(4-Hydroxy-3,5-dimethoxyphenyl)ethanol 4'-glucoside,3TBDMS,isomer #3	COC1=CC(CCO[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3549.9	Semi standard non polar	33892256
2-(4-Hydroxy-3,5-dimethoxyphenyl)ethanol 4'-glucoside,3TBDMS,isomer #4	COC1=CC(CCO[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3569.0	Semi standard non polar	33892256
2-(4-Hydroxy-3,5-dimethoxyphenyl)ethanol 4'-glucoside,3TBDMS,isomer #5	COC1=CC(CCO[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3574.3	Semi standard non polar	33892256
2-(4-Hydroxy-3,5-dimethoxyphenyl)ethanol 4'-glucoside,3TBDMS,isomer #6	COC1=CC(CCO[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3577.4	Semi standard non polar	33892256
2-(4-Hydroxy-3,5-dimethoxyphenyl)ethanol 4'-glucoside,3TBDMS,isomer #7	COC1=CC(CCO)=CC(OC)=C1OC1OC(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)C1O	3572.5	Semi standard non polar	33892256
2-(4-Hydroxy-3,5-dimethoxyphenyl)ethanol 4'-glucoside,3TBDMS,isomer #8	COC1=CC(CCO)=CC(OC)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3607.4	Semi standard non polar	33892256
2-(4-Hydroxy-3,5-dimethoxyphenyl)ethanol 4'-glucoside,3TBDMS,isomer #9	COC1=CC(CCO)=CC(OC)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3559.1	Semi standard non polar	33892256
2-(4-Hydroxy-3,5-dimethoxyphenyl)ethanol 4'-glucoside,4TBDMS,isomer #1	COC1=CC(CCO[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC1OC(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)C1O	3745.0	Semi standard non polar	33892256
2-(4-Hydroxy-3,5-dimethoxyphenyl)ethanol 4'-glucoside,4TBDMS,isomer #2	COC1=CC(CCO[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3803.3	Semi standard non polar	33892256
2-(4-Hydroxy-3,5-dimethoxyphenyl)ethanol 4'-glucoside,4TBDMS,isomer #3	COC1=CC(CCO[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3731.7	Semi standard non polar	33892256
2-(4-Hydroxy-3,5-dimethoxyphenyl)ethanol 4'-glucoside,4TBDMS,isomer #4	COC1=CC(CCO[Si](C)(C)C(C)(C)C)=CC(OC)=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3706.6	Semi standard non polar	33892256
2-(4-Hydroxy-3,5-dimethoxyphenyl)ethanol 4'-glucoside,4TBDMS,isomer #5	COC1=CC(CCO)=CC(OC)=C1OC1OC(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)C1O[Si](C)(C)C(C)(C)C	3790.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(4-Hydroxy-3,5-dimethoxyphenyl)ethanol 4'-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-05bf-8549000000-d847b3f36e638d998f91	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(4-Hydroxy-3,5-dimethoxyphenyl)ethanol 4'-glucoside GC-MS (4 TMS) - 70eV, Positive	splash10-001i-1152159000-9916765df583e4f6ae2c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(4-Hydroxy-3,5-dimethoxyphenyl)ethanol 4'-glucoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(4-Hydroxy-3,5-dimethoxyphenyl)ethanol 4'-glucoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Hydroxy-3,5-dimethoxyphenyl)ethanol 4'-glucoside 10V, Positive-QTOF	splash10-01pn-0907000000-e92465b80e53d6fb72ee	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Hydroxy-3,5-dimethoxyphenyl)ethanol 4'-glucoside 20V, Positive-QTOF	splash10-001j-0900000000-e9228907ec7c5102d90b	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Hydroxy-3,5-dimethoxyphenyl)ethanol 4'-glucoside 40V, Positive-QTOF	splash10-001i-1900000000-08310c2796fb3a3e610e	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Hydroxy-3,5-dimethoxyphenyl)ethanol 4'-glucoside 10V, Negative-QTOF	splash10-0a6s-1719000000-3c60e187672974a29539	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Hydroxy-3,5-dimethoxyphenyl)ethanol 4'-glucoside 20V, Negative-QTOF	splash10-00os-0902000000-d41be9af589620f4a93f	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Hydroxy-3,5-dimethoxyphenyl)ethanol 4'-glucoside 40V, Negative-QTOF	splash10-00o1-2900000000-fe143365fd5a3afe0f18	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Hydroxy-3,5-dimethoxyphenyl)ethanol 4'-glucoside 10V, Positive-QTOF	splash10-06rt-0903000000-40318c861585612d492a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Hydroxy-3,5-dimethoxyphenyl)ethanol 4'-glucoside 20V, Positive-QTOF	splash10-01q9-0904000000-343a0ea37e7ce63acca9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Hydroxy-3,5-dimethoxyphenyl)ethanol 4'-glucoside 40V, Positive-QTOF	splash10-000b-9850000000-e55683d84cbd012ae15a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Hydroxy-3,5-dimethoxyphenyl)ethanol 4'-glucoside 10V, Negative-QTOF	splash10-0a4i-0009000000-2fbd819baa9f5c955b50	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Hydroxy-3,5-dimethoxyphenyl)ethanol 4'-glucoside 20V, Negative-QTOF	splash10-0a4i-1429000000-cf7b2db101a3739766c3	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Hydroxy-3,5-dimethoxyphenyl)ethanol 4'-glucoside 40V, Negative-QTOF	splash10-05o0-2901000000-3dee0994d29c49817dc9	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

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

FDB017725

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

85346190

PDB ID

Not Available

ChEBI ID

175624

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 2-(4-Hydroxy-3,5-dimethoxyphenyl)ethanol 4'-glucoside (HMDB0038381)

MOL for HMDB0038381 (2-(4-Hydroxy-3,5-dimethoxyphenyl)ethanol 4'-glucoside)

3D MOL for HMDB0038381 (2-(4-Hydroxy-3,5-dimethoxyphenyl)ethanol 4'-glucoside)

3D SDF for HMDB0038381 (2-(4-Hydroxy-3,5-dimethoxyphenyl)ethanol 4'-glucoside)

3D-SDF for HMDB0038381 (2-(4-Hydroxy-3,5-dimethoxyphenyl)ethanol 4'-glucoside)

PDB for HMDB0038381 (2-(4-Hydroxy-3,5-dimethoxyphenyl)ethanol 4'-glucoside)

3D PDB for HMDB0038381 (2-(4-Hydroxy-3,5-dimethoxyphenyl)ethanol 4'-glucoside)

SMILES for HMDB0038381 (2-(4-Hydroxy-3,5-dimethoxyphenyl)ethanol 4'-glucoside)

INCHI for HMDB0038381 (2-(4-Hydroxy-3,5-dimethoxyphenyl)ethanol 4'-glucoside)

Structure for HMDB0038381 (2-(4-Hydroxy-3,5-dimethoxyphenyl)ethanol 4'-glucoside)

3D Structure for HMDB0038381 (2-(4-Hydroxy-3,5-dimethoxyphenyl)ethanol 4'-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra