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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:53:38 UTC

Update Date

2022-03-07 02:53:35 UTC

HMDB ID

HMDB0033082

Secondary Accession Numbers

HMDB33082

Metabolite Identification

Common Name

(±)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside

Description

(±)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-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 (±)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside has been detected, but not quantified in, herbs and spices. This could make (±)-3-(4-hydroxyphenyl)-1,2-propanediol 4'-O-glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (±)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside.

Structure

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

HMDB0033082
     RDKit          3D
(±)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside
 45 46  0  0  0  0  0  0  0  0999 V2000
    6.1847    1.6823    1.1338 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3754    0.5933    0.8752 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4001    0.2276   -0.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7217   -0.0750   -0.9361 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5965   -1.0370   -0.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1755   -0.8687   -0.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7825   -1.1599    0.8378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4597   -0.9987    1.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4972   -0.5451    0.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7698   -0.4176    0.7699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9191    0.0168    0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4214    1.0818    0.7777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7171    1.4224    0.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8943    2.3072   -0.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2453    2.6169   -0.8212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6932    0.3014    0.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0959    0.0976   -0.8273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9829   -0.9548    1.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8293   -2.0349    1.0777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8505   -1.1678    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4515   -1.2616   -1.2481 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9150   -0.2570   -0.9523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2466   -0.4153   -1.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1156    1.5133    0.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5305   -1.5202    1.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2099   -1.2475    2.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6147    0.2572   -0.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0307    2.0736    1.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3266    3.2285   -0.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5091    1.7833   -1.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4102    3.5684   -0.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6008    0.4926    1.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7145   -0.6915   -0.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5492   -0.6795    1.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7032   -2.4793    1.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3346   -2.1320    0.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8309   -1.6184   -1.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2397    0.0961   -1.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5235   -0.1764   -2.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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M  END

  Mrv0541 05061306542D          

 23 24  0  0  0  0            999 V2000
    2.8579    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
    2.8579    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
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    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
    1.4289    0.8250    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
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    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
   -0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    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
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
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 23 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033082

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC(O)CC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O8/c16-6-9(18)5-8-1-3-10(4-2-8)22-15-14(21)13(20)12(19)11(7-17)23-15/h1-4,9,11-21H,5-7H2

> <INCHI_KEY>
UBOMSXSQLRMBSD-UHFFFAOYSA-N

> <FORMULA>
C15H22O8

> <MOLECULAR_WEIGHT>
330.3304

> <EXACT_MASS>
330.13146768

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
32.93489735736754

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.34

> <JCHEM_LOGP>
-1.707411103333333

> <ALOGPS_LOGS>
-1.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.159787976096048

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.195868883220303

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9406444250835877

> <JCHEM_POLAR_SURFACE_AREA>
139.84

> <JCHEM_REFRACTIVITY>
77.7167

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.25e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033082
     RDKit          3D
(±)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside
 45 46  0  0  0  0  0  0  0  0999 V2000
    6.1847    1.6823    1.1338 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3754    0.5933    0.8752 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4001    0.2276   -0.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7217   -0.0750   -0.9361 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5965   -1.0370   -0.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1755   -0.8687   -0.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7825   -1.1599    0.8378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4597   -0.9987    1.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4972   -0.5451    0.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7698   -0.4176    0.7699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9191    0.0168    0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4214    1.0818    0.7777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7171    1.4224    0.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8943    2.3072   -0.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2453    2.6169   -0.8212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6932    0.3014    0.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0959    0.0976   -0.8273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9829   -0.9548    1.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8293   -2.0349    1.0777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8505   -1.1678    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4515   -1.2616   -1.2481 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9150   -0.2570   -0.9523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2466   -0.4153   -1.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1156    1.5133    0.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3398    0.8699    1.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6419   -0.2824    1.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9920    1.0696   -1.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7822   -0.0674   -1.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7077   -1.3797   -1.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0572   -1.8320   -0.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5305   -1.5202    1.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2099   -1.2475    2.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6147    0.2572   -0.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0307    2.0736    1.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3266    3.2285   -0.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5091    1.7833   -1.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4102    3.5684   -0.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6008    0.4926    1.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7145   -0.6915   -0.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5492   -0.6795    1.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7032   -2.4793    1.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3346   -2.1320    0.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8309   -1.6184   -1.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2397    0.0961   -1.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5235   -0.1764   -2.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
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  7  8  1  0
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 18 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  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       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  13.090   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000  10.780   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       0.000  13.860   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  11.550   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -1.334   8.470   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       4.001   8.470   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       2.667  10.780   0.000  0.00  0.00           O+0
CONECT    1    3    8                                                       
CONECT    2    4    8                                                       
CONECT    3    1   10                                                       
CONECT    4    2   10                                                       
CONECT    5    8    9                                                       
CONECT    6    9   16                                                       
CONECT    7   11   17                                                       
CONECT    8    1    2    5                                                  
CONECT    9    5    6   18                                                  
CONECT   10    3    4   22                                                  
CONECT   11    7   12   23                                                  
CONECT   12   11   13   19                                                  
CONECT   13   12   14   20                                                  
CONECT   14   13   15   21                                                  
CONECT   15   14   22   23                                                  
CONECT   16    6                                                            
CONECT   17    7                                                            
CONECT   18    9                                                            
CONECT   19   12                                                            
CONECT   20   13                                                            
CONECT   21   14                                                            
CONECT   22   10   15                                                       
CONECT   23   11   15                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

COMPND    HMDB0033082
HETATM    1  O1  UNL     1       6.185   1.682   1.134  1.00  0.00           O  
HETATM    2  C1  UNL     1       5.375   0.593   0.875  1.00  0.00           C  
HETATM    3  C2  UNL     1       5.400   0.228  -0.613  1.00  0.00           C  
HETATM    4  O2  UNL     1       6.722  -0.075  -0.936  1.00  0.00           O  
HETATM    5  C3  UNL     1       4.597  -1.037  -0.846  1.00  0.00           C  
HETATM    6  C4  UNL     1       3.175  -0.869  -0.432  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.783  -1.160   0.838  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.460  -0.999   1.207  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.497  -0.545   0.324  1.00  0.00           C  
HETATM   10  O3  UNL     1      -0.770  -0.418   0.770  1.00  0.00           O  
HETATM   11  C8  UNL     1      -1.919   0.017   0.083  1.00  0.00           C  
HETATM   12  O4  UNL     1      -2.421   1.082   0.778  1.00  0.00           O  
HETATM   13  C9  UNL     1      -3.717   1.422   0.571  1.00  0.00           C  
HETATM   14  C10 UNL     1      -3.894   2.307  -0.671  1.00  0.00           C  
HETATM   15  O5  UNL     1      -5.245   2.617  -0.821  1.00  0.00           O  
HETATM   16  C11 UNL     1      -4.693   0.301   0.495  1.00  0.00           C  
HETATM   17  O6  UNL     1      -5.096   0.098  -0.827  1.00  0.00           O  
HETATM   18  C12 UNL     1      -3.983  -0.955   1.015  1.00  0.00           C  
HETATM   19  O7  UNL     1      -4.829  -2.035   1.078  1.00  0.00           O  
HETATM   20  C13 UNL     1      -2.850  -1.168   0.001  1.00  0.00           C  
HETATM   21  O8  UNL     1      -3.452  -1.262  -1.248  1.00  0.00           O  
HETATM   22  C14 UNL     1       0.915  -0.257  -0.952  1.00  0.00           C  
HETATM   23  C15 UNL     1       2.247  -0.415  -1.337  1.00  0.00           C  
HETATM   24  H1  UNL     1       7.116   1.513   0.824  1.00  0.00           H  
HETATM   25  H2  UNL     1       4.340   0.870   1.145  1.00  0.00           H  
HETATM   26  H3  UNL     1       5.642  -0.282   1.487  1.00  0.00           H  
HETATM   27  H4  UNL     1       4.992   1.070  -1.208  1.00  0.00           H  
HETATM   28  H5  UNL     1       6.782  -0.067  -1.928  1.00  0.00           H  
HETATM   29  H6  UNL     1       4.708  -1.380  -1.885  1.00  0.00           H  
HETATM   30  H7  UNL     1       5.057  -1.832  -0.205  1.00  0.00           H  
HETATM   31  H8  UNL     1       3.530  -1.520   1.550  1.00  0.00           H  
HETATM   32  H9  UNL     1       1.210  -1.247   2.232  1.00  0.00           H  
HETATM   33  H10 UNL     1      -1.615   0.257  -0.953  1.00  0.00           H  
HETATM   34  H11 UNL     1      -4.031   2.074   1.421  1.00  0.00           H  
HETATM   35  H12 UNL     1      -3.327   3.228  -0.517  1.00  0.00           H  
HETATM   36  H13 UNL     1      -3.509   1.783  -1.576  1.00  0.00           H  
HETATM   37  H14 UNL     1      -5.410   3.568  -0.591  1.00  0.00           H  
HETATM   38  H15 UNL     1      -5.601   0.493   1.079  1.00  0.00           H  
HETATM   39  H16 UNL     1      -5.715  -0.691  -0.872  1.00  0.00           H  
HETATM   40  H17 UNL     1      -3.549  -0.679   1.993  1.00  0.00           H  
HETATM   41  H18 UNL     1      -4.703  -2.479   1.965  1.00  0.00           H  
HETATM   42  H19 UNL     1      -2.335  -2.132   0.195  1.00  0.00           H  
HETATM   43  H20 UNL     1      -2.831  -1.618  -1.940  1.00  0.00           H  
HETATM   44  H21 UNL     1       0.240   0.096  -1.691  1.00  0.00           H  
HETATM   45  H22 UNL     1       2.523  -0.176  -2.348  1.00  0.00           H  
CONECT    1    2   24
CONECT    2    3   25   26
CONECT    3    4    5   27
CONECT    4   28
CONECT    5    6   29   30
CONECT    6    7    7   23
CONECT    7    8   31
CONECT    8    9    9   32
CONECT    9   10   22
CONECT   10   11
CONECT   11   12   20   33
CONECT   12   13
CONECT   13   14   16   34
CONECT   14   15   35   36
CONECT   15   37
CONECT   16   17   18   38
CONECT   17   39
CONECT   18   19   20   40
CONECT   19   41
CONECT   20   21   42
CONECT   21   43
CONECT   22   23   23   44
CONECT   23   45
END

HMDB0033082
     RDKit          3D
(±)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside
 45 46  0  0  0  0  0  0  0  0999 V2000
    6.1847    1.6823    1.1338 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3754    0.5933    0.8752 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4001    0.2276   -0.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7217   -0.0750   -0.9361 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5965   -1.0370   -0.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1755   -0.8687   -0.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7825   -1.1599    0.8378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4597   -0.9987    1.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4972   -0.5451    0.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7698   -0.4176    0.7699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9191    0.0168    0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4214    1.0818    0.7777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7171    1.4224    0.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8943    2.3072   -0.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2453    2.6169   -0.8212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6932    0.3014    0.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0959    0.0976   -0.8273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9829   -0.9548    1.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8293   -2.0349    1.0777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8505   -1.1678    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4515   -1.2616   -1.2481 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9150   -0.2570   -0.9523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2466   -0.4153   -1.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1156    1.5133    0.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3398    0.8699    1.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6419   -0.2824    1.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9920    1.0696   -1.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7822   -0.0674   -1.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7077   -1.3797   -1.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0572   -1.8320   -0.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5305   -1.5202    1.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2099   -1.2475    2.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6147    0.2572   -0.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0307    2.0736    1.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3266    3.2285   -0.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5091    1.7833   -1.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4102    3.5684   -0.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6008    0.4926    1.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7145   -0.6915   -0.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5492   -0.6795    1.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7032   -2.4793    1.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3346   -2.1320    0.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8309   -1.6184   -1.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2397    0.0961   -1.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5235   -0.1764   -2.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  9 22  1  0
 22 23  2  0
 23  6  1  0
 20 11  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  7 31  1  0
  8 32  1  0
 11 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₅H₂₂O₈

Average Molecular Weight

330.3304

Monoisotopic Molecular Weight

330.13146768

IUPAC Name

2-[4-(2,3-dihydroxypropyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

2-[4-(2,3-dihydroxypropyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

OCC(O)CC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1

InChI Identifier

InChI=1S/C15H22O8/c16-6-9(18)5-8-1-3-10(4-2-8)22-15-14(21)13(20)12(19)11(7-17)23-15/h1-4,9,11-21H,5-7H2

InChI Key

UBOMSXSQLRMBSD-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
O-glycosyl compound
Phenoxy compound
Phenol ether
Monocyclic benzene moiety
Monosaccharide
Benzenoid
Oxane
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Alcohol
Primary alcohol
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0033082)
Cytoplasm (HMDB: HMDB0033082)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033082)

Source

Exogenous

Exogenous (HMDB: HMDB0033082)

Food

Food (HMDB: HMDB0033082)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0033082)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0033082)

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	9.25 g/L	ALOGPS
logP	-1.3	ALOGPS
logP	-1.7	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	139.84 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	77.72 m³·mol⁻¹	ChemAxon
Polarizability	32.93 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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]+	178.389	31661259
DarkChem	[M-H]-	171.727	31661259
DeepCCS	[M+H]+	177.081	30932474
DeepCCS	[M-H]-	174.723	30932474
DeepCCS	[M-2H]-	207.61	30932474
DeepCCS	[M+Na]+	183.175	30932474
AllCCS	[M+H]+	177.7	32859911
AllCCS	[M+H-H2O]+	174.7	32859911
AllCCS	[M+NH4]+	180.4	32859911
AllCCS	[M+Na]+	181.2	32859911
AllCCS	[M-H]-	175.2	32859911
AllCCS	[M+Na-2H]-	175.4	32859911
AllCCS	[M+HCOO]-	175.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(??)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside	OCC(O)CC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1	4004.4	Standard polar	33892256
(??)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside	OCC(O)CC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1	3259.9	Standard non polar	33892256
(??)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside	OCC(O)CC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1	2993.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(??)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside,1TMS,isomer #1	C[Si](C)(C)OCC(O)CC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1	3021.8	Semi standard non polar	33892256
(??)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside,1TMS,isomer #2	C[Si](C)(C)OC(CO)CC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1	3001.9	Semi standard non polar	33892256
(??)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside,1TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2=CC=C(CC(O)CO)C=C2)C(O)C(O)C1O	3057.9	Semi standard non polar	33892256
(??)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside,1TMS,isomer #4	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C(CC(O)CO)C=C2)C(O)C1O	3033.0	Semi standard non polar	33892256
(??)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside,1TMS,isomer #5	C[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC=C(CC(O)CO)C=C2)C1O	3005.6	Semi standard non polar	33892256
(??)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside,1TMS,isomer #6	C[Si](C)(C)OC1C(OC2=CC=C(CC(O)CO)C=C2)OC(CO)C(O)C1O	3028.3	Semi standard non polar	33892256
(??)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside,2TMS,isomer #1	C[Si](C)(C)OCC(CC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1)O[Si](C)(C)C	2984.3	Semi standard non polar	33892256
(??)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside,2TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2=CC=C(CC(O)CO)C=C2)C(O[Si](C)(C)C)C(O)C1O	3005.0	Semi standard non polar	33892256
(??)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside,2TMS,isomer #11	C[Si](C)(C)OCC1OC(OC2=CC=C(CC(O)CO)C=C2)C(O)C(O[Si](C)(C)C)C1O	2990.8	Semi standard non polar	33892256
(??)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside,2TMS,isomer #12	C[Si](C)(C)OCC1OC(OC2=CC=C(CC(O)CO)C=C2)C(O)C(O)C1O[Si](C)(C)C	3013.8	Semi standard non polar	33892256
(??)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside,2TMS,isomer #13	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C(CC(O)CO)C=C2)C(O[Si](C)(C)C)C1O	2974.9	Semi standard non polar	33892256
(??)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside,2TMS,isomer #14	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C(CC(O)CO)C=C2)C(O)C1O[Si](C)(C)C	2970.9	Semi standard non polar	33892256
(??)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside,2TMS,isomer #15	C[Si](C)(C)OC1C(OC2=CC=C(CC(O)CO)C=C2)OC(CO)C(O)C1O[Si](C)(C)C	2993.0	Semi standard non polar	33892256
(??)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside,2TMS,isomer #2	C[Si](C)(C)OCC(O)CC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C=C1	2980.6	Semi standard non polar	33892256
(??)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside,2TMS,isomer #3	C[Si](C)(C)OCC(O)CC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C=C1	2964.6	Semi standard non polar	33892256
(??)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside,2TMS,isomer #4	C[Si](C)(C)OCC(O)CC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C=C1	2959.9	Semi standard non polar	33892256
(??)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside,2TMS,isomer #5	C[Si](C)(C)OCC(O)CC1=CC=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C=C1	2954.3	Semi standard non polar	33892256
(??)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside,2TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC=C(CC(CO)O[Si](C)(C)C)C=C2)C(O)C(O)C1O	2979.0	Semi standard non polar	33892256
(??)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside,2TMS,isomer #7	C[Si](C)(C)OC(CO)CC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C=C1	2977.7	Semi standard non polar	33892256
(??)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside,2TMS,isomer #8	C[Si](C)(C)OC(CO)CC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C=C1	2965.0	Semi standard non polar	33892256
(??)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside,2TMS,isomer #9	C[Si](C)(C)OC(CO)CC1=CC=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C=C1	2956.2	Semi standard non polar	33892256
(??)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside,3TMS,isomer #1	C[Si](C)(C)OCC(CC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)C=C1)O[Si](C)(C)C	2886.9	Semi standard non polar	33892256
(??)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside,3TMS,isomer #10	C[Si](C)(C)OCC(O)CC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	2925.7	Semi standard non polar	33892256
(??)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside,3TMS,isomer #11	C[Si](C)(C)OCC1OC(OC2=CC=C(CC(CO)O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C(O)C1O	2909.3	Semi standard non polar	33892256
(??)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside,3TMS,isomer #12	C[Si](C)(C)OCC1OC(OC2=CC=C(CC(CO)O[Si](C)(C)C)C=C2)C(O)C(O[Si](C)(C)C)C1O	2907.4	Semi standard non polar	33892256
(??)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside,3TMS,isomer #13	C[Si](C)(C)OCC1OC(OC2=CC=C(CC(CO)O[Si](C)(C)C)C=C2)C(O)C(O)C1O[Si](C)(C)C	2912.0	Semi standard non polar	33892256
(??)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside,3TMS,isomer #14	C[Si](C)(C)OC(CO)CC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1	2897.9	Semi standard non polar	33892256
(??)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside,3TMS,isomer #15	C[Si](C)(C)OC(CO)CC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1	2905.0	Semi standard non polar	33892256
(??)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside,3TMS,isomer #16	C[Si](C)(C)OC(CO)CC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	2920.5	Semi standard non polar	33892256
(??)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside,3TMS,isomer #17	C[Si](C)(C)OCC1OC(OC2=CC=C(CC(O)CO)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2953.1	Semi standard non polar	33892256
(??)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside,3TMS,isomer #18	C[Si](C)(C)OCC1OC(OC2=CC=C(CC(O)CO)C=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2963.2	Semi standard non polar	33892256
(??)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside,3TMS,isomer #19	C[Si](C)(C)OCC1OC(OC2=CC=C(CC(O)CO)C=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2938.1	Semi standard non polar	33892256
(??)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside,3TMS,isomer #2	C[Si](C)(C)OCC(CC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C=C1)O[Si](C)(C)C	2894.7	Semi standard non polar	33892256
(??)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside,3TMS,isomer #20	C[Si](C)(C)OC1C(CO)OC(OC2=CC=C(CC(O)CO)C=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2965.7	Semi standard non polar	33892256
(??)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside,3TMS,isomer #3	C[Si](C)(C)OCC(CC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C=C1)O[Si](C)(C)C	2880.9	Semi standard non polar	33892256
(??)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside,3TMS,isomer #4	C[Si](C)(C)OCC(CC1=CC=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C=C1)O[Si](C)(C)C	2892.1	Semi standard non polar	33892256
(??)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside,3TMS,isomer #5	C[Si](C)(C)OCC(O)CC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C=C1	2917.7	Semi standard non polar	33892256
(??)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside,3TMS,isomer #6	C[Si](C)(C)OCC(O)CC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C=C1	2919.0	Semi standard non polar	33892256
(??)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside,3TMS,isomer #7	C[Si](C)(C)OCC(O)CC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C=C1	2927.4	Semi standard non polar	33892256
(??)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside,3TMS,isomer #8	C[Si](C)(C)OCC(O)CC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1	2906.0	Semi standard non polar	33892256
(??)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside,3TMS,isomer #9	C[Si](C)(C)OCC(O)CC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1	2919.2	Semi standard non polar	33892256
(??)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside,4TMS,isomer #1	C[Si](C)(C)OCC(CC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C=C1)O[Si](C)(C)C	2830.3	Semi standard non polar	33892256
(??)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside,4TMS,isomer #10	C[Si](C)(C)OCC(O)CC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	2885.0	Semi standard non polar	33892256
(??)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside,4TMS,isomer #11	C[Si](C)(C)OCC1OC(OC2=CC=C(CC(CO)O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2881.8	Semi standard non polar	33892256
(??)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside,4TMS,isomer #12	C[Si](C)(C)OCC1OC(OC2=CC=C(CC(CO)O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2920.8	Semi standard non polar	33892256
(??)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside,4TMS,isomer #13	C[Si](C)(C)OCC1OC(OC2=CC=C(CC(CO)O[Si](C)(C)C)C=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2871.0	Semi standard non polar	33892256
(??)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside,4TMS,isomer #14	C[Si](C)(C)OC(CO)CC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	2882.4	Semi standard non polar	33892256
(??)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside,4TMS,isomer #15	C[Si](C)(C)OCC1OC(OC2=CC=C(CC(O)CO)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2943.4	Semi standard non polar	33892256
(??)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside,4TMS,isomer #2	C[Si](C)(C)OCC(CC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C=C1)O[Si](C)(C)C	2813.0	Semi standard non polar	33892256
(??)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside,4TMS,isomer #3	C[Si](C)(C)OCC(CC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C=C1)O[Si](C)(C)C	2856.1	Semi standard non polar	33892256
(??)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside,4TMS,isomer #4	C[Si](C)(C)OCC(CC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1)O[Si](C)(C)C	2819.2	Semi standard non polar	33892256
(??)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside,4TMS,isomer #5	C[Si](C)(C)OCC(CC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1)O[Si](C)(C)C	2855.1	Semi standard non polar	33892256
(??)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside,4TMS,isomer #6	C[Si](C)(C)OCC(CC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1)O[Si](C)(C)C	2835.7	Semi standard non polar	33892256
(??)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside,4TMS,isomer #7	C[Si](C)(C)OCC(O)CC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1	2869.2	Semi standard non polar	33892256
(??)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside,4TMS,isomer #8	C[Si](C)(C)OCC(O)CC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1	2928.0	Semi standard non polar	33892256
(??)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside,4TMS,isomer #9	C[Si](C)(C)OCC(O)CC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	2885.5	Semi standard non polar	33892256
(??)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside,5TMS,isomer #1	C[Si](C)(C)OCC(CC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1)O[Si](C)(C)C	2833.8	Semi standard non polar	33892256
(??)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside,5TMS,isomer #2	C[Si](C)(C)OCC(CC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1)O[Si](C)(C)C	2869.3	Semi standard non polar	33892256
(??)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside,5TMS,isomer #3	C[Si](C)(C)OCC(CC1=CC=C(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1)O[Si](C)(C)C	2839.3	Semi standard non polar	33892256
(??)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside,5TMS,isomer #4	C[Si](C)(C)OCC(CC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1)O[Si](C)(C)C	2821.2	Semi standard non polar	33892256
(??)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside,5TMS,isomer #5	C[Si](C)(C)OCC(O)CC1=CC=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=C1	2886.0	Semi standard non polar	33892256
(??)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside,5TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2=CC=C(CC(CO)O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2886.9	Semi standard non polar	33892256
(??)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside,6TMS,isomer #1	C[Si](C)(C)OCC(CC1=CC=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=C1)O[Si](C)(C)C	2857.0	Semi standard non polar	33892256
(??)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O)CC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1	3258.6	Semi standard non polar	33892256
(??)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(CO)CC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1	3245.0	Semi standard non polar	33892256
(??)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(CC(O)CO)C=C2)C(O)C(O)C1O	3255.6	Semi standard non polar	33892256
(??)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C(CC(O)CO)C=C2)C(O)C1O	3273.6	Semi standard non polar	33892256
(??)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2=CC=C(CC(O)CO)C=C2)C1O	3255.2	Semi standard non polar	33892256
(??)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=C(CC(O)CO)C=C2)OC(CO)C(O)C1O	3270.0	Semi standard non polar	33892256
(??)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(CC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1)O[Si](C)(C)C(C)(C)C	3451.9	Semi standard non polar	33892256
(??)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(CC(O)CO)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3449.9	Semi standard non polar	33892256
(??)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(CC(O)CO)C=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3435.8	Semi standard non polar	33892256
(??)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(CC(O)CO)C=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3446.6	Semi standard non polar	33892256
(??)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C(CC(O)CO)C=C2)C(O[Si](C)(C)C(C)(C)C)C1O	3452.8	Semi standard non polar	33892256
(??)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C(CC(O)CO)C=C2)C(O)C1O[Si](C)(C)C(C)(C)C	3447.7	Semi standard non polar	33892256
(??)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=C(CC(O)CO)C=C2)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	3462.3	Semi standard non polar	33892256
(??)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(O)CC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C=C1	3429.6	Semi standard non polar	33892256
(??)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(O)CC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1	3449.4	Semi standard non polar	33892256
(??)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC(O)CC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	3446.8	Semi standard non polar	33892256
(??)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC(O)CC1=CC=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	3445.3	Semi standard non polar	33892256
(??)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(CC(CO)O[Si](C)(C)C(C)(C)C)C=C2)C(O)C(O)C1O	3433.8	Semi standard non polar	33892256
(??)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(CO)CC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1	3451.2	Semi standard non polar	33892256
(??)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(CO)CC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	3443.5	Semi standard non polar	33892256
(??)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(CO)CC1=CC=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	3443.9	Semi standard non polar	33892256
(??)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(CC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C=C1)O[Si](C)(C)C(C)(C)C	3590.0	Semi standard non polar	33892256
(??)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC(O)CC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1	3646.0	Semi standard non polar	33892256
(??)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(CC(CO)O[Si](C)(C)C(C)(C)C)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3620.6	Semi standard non polar	33892256
(??)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(CC(CO)O[Si](C)(C)C(C)(C)C)C=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3629.1	Semi standard non polar	33892256
(??)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(CC(CO)O[Si](C)(C)C(C)(C)C)C=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3623.7	Semi standard non polar	33892256
(??)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(CO)CC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	3624.8	Semi standard non polar	33892256
(??)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(CO)CC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	3629.4	Semi standard non polar	33892256
(??)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC(CO)CC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1	3641.9	Semi standard non polar	33892256
(??)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(CC(O)CO)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3630.7	Semi standard non polar	33892256
(??)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(CC(O)CO)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3647.6	Semi standard non polar	33892256
(??)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(CC(O)CO)C=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3631.7	Semi standard non polar	33892256
(??)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(CC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1)O[Si](C)(C)C(C)(C)C	3611.6	Semi standard non polar	33892256
(??)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2=CC=C(CC(O)CO)C=C2)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3624.2	Semi standard non polar	33892256
(??)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(CC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1)O[Si](C)(C)C(C)(C)C	3610.9	Semi standard non polar	33892256
(??)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC(CC1=CC=C(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1)O[Si](C)(C)C(C)(C)C	3609.2	Semi standard non polar	33892256
(??)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC(O)CC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1	3620.5	Semi standard non polar	33892256
(??)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC(O)CC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	3628.3	Semi standard non polar	33892256
(??)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC(O)CC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	3615.9	Semi standard non polar	33892256
(??)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC(O)CC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	3625.9	Semi standard non polar	33892256
(??)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC(O)CC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	3630.4	Semi standard non polar	33892256
(??)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(CC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1)O[Si](C)(C)C(C)(C)C	3763.3	Semi standard non polar	33892256
(??)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC(O)CC1=CC=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=C1	3791.7	Semi standard non polar	33892256
(??)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(CC(CO)O[Si](C)(C)C(C)(C)C)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3815.7	Semi standard non polar	33892256
(??)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(CC(CO)O[Si](C)(C)C(C)(C)C)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3853.3	Semi standard non polar	33892256
(??)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(CC(CO)O[Si](C)(C)C(C)(C)C)C=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3819.0	Semi standard non polar	33892256
(??)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(CO)CC1=CC=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=C1	3787.8	Semi standard non polar	33892256
(??)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OCC1OC(OC2=CC=C(CC(O)CO)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3824.7	Semi standard non polar	33892256
(??)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(CC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1)O[Si](C)(C)C(C)(C)C	3775.4	Semi standard non polar	33892256
(??)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(CC1=CC=C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1)O[Si](C)(C)C(C)(C)C	3753.6	Semi standard non polar	33892256
(??)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC(CC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1)O[Si](C)(C)C(C)(C)C	3774.9	Semi standard non polar	33892256
(??)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC(CC1=CC=C(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1)O[Si](C)(C)C(C)(C)C	3776.2	Semi standard non polar	33892256
(??)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC(CC1=CC=C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1)O[Si](C)(C)C(C)(C)C	3775.1	Semi standard non polar	33892256
(??)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC(O)CC1=CC=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=C1	3821.6	Semi standard non polar	33892256
(??)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC(O)CC1=CC=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=C1	3853.7	Semi standard non polar	33892256
(??)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC(O)CC1=CC=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=C1	3814.9	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 - (±)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-5694000000-e66dda32edaa25daecba	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (±)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside GC-MS (5 TMS) - 70eV, Positive	splash10-004i-1131129000-423a3581400ab09faa63	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (±)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-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 - (±)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside 10V, Positive-QTOF	splash10-0i0r-0925000000-762022048047eed1223a	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside 20V, Positive-QTOF	splash10-0udi-0900000000-c0a3e27eb112528e0fd9	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside 40V, Positive-QTOF	splash10-0pb9-2900000000-57c681eef13bd97ff70a	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside 10V, Negative-QTOF	splash10-00or-2839000000-ba6bdedb803f25ee43f4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside 20V, Negative-QTOF	splash10-014s-2921000000-b6f68d7da80fd5b3dc02	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside 40V, Negative-QTOF	splash10-0aos-5900000000-ac07e90b8e5e8e21d475	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside 10V, Positive-QTOF	splash10-0uxr-0902000000-5bcddf70faceb73afb07	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside 20V, Positive-QTOF	splash10-0udi-0901000000-c64dc962192b05df418e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside 40V, Positive-QTOF	splash10-0a59-0920000000-bec4264b1ca68aa3a63f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside 10V, Negative-QTOF	splash10-004i-0109000000-af2058b30193bb30db63	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside 20V, Negative-QTOF	splash10-066r-2980000000-b33f639facb12669834c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside 40V, Negative-QTOF	splash10-0a4m-7921000000-2f186a1837e2eb36ae54	2021-09-22	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

FDB011077

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

85232921

PDB ID

Not Available

ChEBI ID

168169

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 (±)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside (HMDB0033082)

MOL for HMDB0033082 ((±)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside)

3D MOL for HMDB0033082 ((±)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside)

3D SDF for HMDB0033082 ((±)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside)

3D-SDF for HMDB0033082 ((±)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside)

PDB for HMDB0033082 ((±)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside)

3D PDB for HMDB0033082 ((±)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside)

SMILES for HMDB0033082 ((±)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside)

INCHI for HMDB0033082 ((±)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside)

Structure for HMDB0033082 ((±)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside)

3D Structure for HMDB0033082 ((±)-3-(4-Hydroxyphenyl)-1,2-propanediol 4'-O-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra