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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:09:41 UTC

Update Date

2022-03-07 02:56:39 UTC

HMDB ID

HMDB0040602

Secondary Accession Numbers

HMDB40602

Metabolite Identification

Common Name

(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside

Description

(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. Based on a literature review a small amount of articles have been published on (1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside.

Structure

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

HMDB0040602
     RDKit          3D
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside
 46 47  0  0  0  0  0  0  0  0999 V2000
   -3.4135    2.1492    2.0821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4549    1.1873    1.8396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0861   -0.1617    1.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1442   -1.1280    1.2658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6216   -1.0773   -0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4462   -1.7594   -0.1495 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6346   -0.9685   -0.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9103   -1.7483   -0.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3239   -2.4111    0.4852 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9349   -0.8896   -1.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3978   -0.2620   -2.4473 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5334    0.1662   -0.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4152    0.3036    0.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0322    1.3638    1.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7786    2.3040    0.8880 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3922    3.3585    1.5663 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9029    2.1740   -0.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2993    1.1371   -1.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7069   -1.4883   -0.9672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2430   -1.4628   -2.3033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7989   -0.4495   -0.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9550   -0.9070   -1.5389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1558   -0.0215    0.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3342   -0.6832    0.8614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2895    1.8197    2.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8760    1.0470    2.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7298    1.5207    1.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6080   -0.4610    2.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3918    0.0055   -0.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7675   -0.2109    0.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4846   -0.4155   -1.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6474   -2.5783   -1.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6216   -2.6730    1.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7608   -1.5316   -1.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0871    0.6583   -2.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8449   -0.4077    1.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9082    1.4292    2.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9042    4.2365    1.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4955    2.9211   -0.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4097    1.0551   -2.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1331   -2.4701   -0.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2610   -0.5445   -2.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4664    0.4416   -1.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6628   -1.4530   -2.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4243    1.0751    0.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2841   -1.5966    0.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
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 17 18  2  0
  5 19  1  0
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 21 22  1  0
 21 23  1  0
 23 24  1  0
 23  3  1  0
 18 12  1  0
  1 25  1  0
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  7 30  1  0
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 13 36  1  0
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 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
 24 46  1  0
M  END

  Mrv0541 05061311582D          

 24 25  0  0  0  0            999 V2000
   -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    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    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
    0.0000    3.3000    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
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    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
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    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
    1.4289    2.4750    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
    5.7158    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    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
  7  1  2  0  0  0  0
  7  2  1  0  0  0  0
  8  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  6  1  0  0  0  0
 10  5  1  0  0  0  0
 11  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16  5  1  0  0  0  0
 17  8  1  0  0  0  0
 18  9  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 23  6  1  0  0  0  0
 23 15  1  0  0  0  0
 24 10  1  0  0  0  0
 24 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040602

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O9/c16-5-10-12(20)13(21)14(22)15(24-10)23-6-9(18)11(19)7-1-3-8(17)4-2-7/h1-4,9-22H,5-6H2

> <INCHI_KEY>
PUGXDKPZBZICDX-UHFFFAOYSA-N

> <FORMULA>
C15H22O9

> <MOLECULAR_WEIGHT>
346.3298

> <EXACT_MASS>
346.126382302

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
34.052819120723896

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[2,3-dihydroxy-3-(4-hydroxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-1.79

> <JCHEM_LOGP>
-2.1291748026666664

> <ALOGPS_LOGS>
-1.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.16519384911417

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.469559048222916

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083422323702

> <JCHEM_POLAR_SURFACE_AREA>
160.07

> <JCHEM_REFRACTIVITY>
79.1931

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.15e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[2,3-dihydroxy-3-(4-hydroxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040602
     RDKit          3D
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside
 46 47  0  0  0  0  0  0  0  0999 V2000
   -3.4135    2.1492    2.0821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4549    1.1873    1.8396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0861   -0.1617    1.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1442   -1.1280    1.2658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6216   -1.0773   -0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4462   -1.7594   -0.1495 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6346   -0.9685   -0.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9103   -1.7483   -0.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3239   -2.4111    0.4852 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9349   -0.8896   -1.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3978   -0.2620   -2.4473 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5334    0.1662   -0.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4152    0.3036    0.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0322    1.3638    1.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7786    2.3040    0.8880 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3922    3.3585    1.5663 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9029    2.1740   -0.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2993    1.1371   -1.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7069   -1.4883   -0.9672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2430   -1.4628   -2.3033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7989   -0.4495   -0.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9550   -0.9070   -1.5389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1558   -0.0215    0.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3342   -0.6832    0.8614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2895    1.8197    2.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8760    1.0470    2.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7298    1.5207    1.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6080   -0.4610    2.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3918    0.0055   -0.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7675   -0.2109    0.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4846   -0.4155   -1.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6474   -2.5783   -1.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6216   -2.6730    1.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7608   -1.5316   -1.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0871    0.6583   -2.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8449   -0.4077    1.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9082    1.4292    2.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9042    4.2365    1.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4955    2.9211   -0.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4097    1.0551   -2.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1331   -2.4701   -0.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2610   -0.5445   -2.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4664    0.4416   -1.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6628   -1.4530   -2.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4243    1.0751    0.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2841   -1.5966    0.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
  5 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23  3  1  0
 18 12  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  5 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  9 33  1  0
 10 34  1  0
 11 35  1  0
 13 36  1  0
 14 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
 24 46  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   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       1.334   8.470   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      10.669   9.240   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       8.002  10.780   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       5.335   9.240   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
CONECT    1    3    7                                                       
CONECT    2    4    7                                                       
CONECT    3    1    8                                                       
CONECT    4    2    8                                                       
CONECT    5   10   16                                                       
CONECT    6    9   23                                                       
CONECT    7    1    2   11                                                  
CONECT    8    3    4   17                                                  
CONECT    9    6   11   18                                                  
CONECT   10    5   12   24                                                  
CONECT   11    7    9   19                                                  
CONECT   12   10   13   20                                                  
CONECT   13   12   14   21                                                  
CONECT   14   13   15   22                                                  
CONECT   15   14   23   24                                                  
CONECT   16    5                                                            
CONECT   17    8                                                            
CONECT   18    9                                                            
CONECT   19   11                                                            
CONECT   20   12                                                            
CONECT   21   13                                                            
CONECT   22   14                                                            
CONECT   23    6   15                                                       
CONECT   24   10   15                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

COMPND    HMDB0040602
HETATM    1  O1  UNL     1      -3.414   2.149   2.082  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.455   1.187   1.840  1.00  0.00           C  
HETATM    3  C2  UNL     1      -3.086  -0.162   1.510  1.00  0.00           C  
HETATM    4  O2  UNL     1      -2.144  -1.128   1.266  1.00  0.00           O  
HETATM    5  C3  UNL     1      -1.622  -1.077  -0.011  1.00  0.00           C  
HETATM    6  O3  UNL     1      -0.446  -1.759  -0.149  1.00  0.00           O  
HETATM    7  C4  UNL     1       0.635  -0.968  -0.497  1.00  0.00           C  
HETATM    8  C5  UNL     1       1.910  -1.748  -0.640  1.00  0.00           C  
HETATM    9  O4  UNL     1       2.324  -2.411   0.485  1.00  0.00           O  
HETATM   10  C6  UNL     1       2.935  -0.890  -1.293  1.00  0.00           C  
HETATM   11  O5  UNL     1       2.398  -0.262  -2.447  1.00  0.00           O  
HETATM   12  C7  UNL     1       3.533   0.166  -0.484  1.00  0.00           C  
HETATM   13  C8  UNL     1       3.415   0.304   0.873  1.00  0.00           C  
HETATM   14  C9  UNL     1       4.032   1.364   1.556  1.00  0.00           C  
HETATM   15  C10 UNL     1       4.779   2.304   0.888  1.00  0.00           C  
HETATM   16  O6  UNL     1       5.392   3.358   1.566  1.00  0.00           O  
HETATM   17  C11 UNL     1       4.903   2.174  -0.475  1.00  0.00           C  
HETATM   18  C12 UNL     1       4.299   1.137  -1.142  1.00  0.00           C  
HETATM   19  C13 UNL     1      -2.707  -1.488  -0.967  1.00  0.00           C  
HETATM   20  O7  UNL     1      -2.243  -1.463  -2.303  1.00  0.00           O  
HETATM   21  C14 UNL     1      -3.799  -0.449  -0.894  1.00  0.00           C  
HETATM   22  O8  UNL     1      -4.955  -0.907  -1.539  1.00  0.00           O  
HETATM   23  C15 UNL     1      -4.156  -0.021   0.482  1.00  0.00           C  
HETATM   24  O9  UNL     1      -5.334  -0.683   0.861  1.00  0.00           O  
HETATM   25  H1  UNL     1      -4.290   1.820   2.346  1.00  0.00           H  
HETATM   26  H2  UNL     1      -1.876   1.047   2.789  1.00  0.00           H  
HETATM   27  H3  UNL     1      -1.730   1.521   1.088  1.00  0.00           H  
HETATM   28  H4  UNL     1      -3.608  -0.461   2.468  1.00  0.00           H  
HETATM   29  H5  UNL     1      -1.392   0.006  -0.229  1.00  0.00           H  
HETATM   30  H6  UNL     1       0.767  -0.211   0.297  1.00  0.00           H  
HETATM   31  H7  UNL     1       0.485  -0.416  -1.447  1.00  0.00           H  
HETATM   32  H8  UNL     1       1.647  -2.578  -1.380  1.00  0.00           H  
HETATM   33  H9  UNL     1       1.622  -2.673   1.099  1.00  0.00           H  
HETATM   34  H10 UNL     1       3.761  -1.532  -1.698  1.00  0.00           H  
HETATM   35  H11 UNL     1       2.087   0.658  -2.192  1.00  0.00           H  
HETATM   36  H12 UNL     1       2.845  -0.408   1.426  1.00  0.00           H  
HETATM   37  H13 UNL     1       3.908   1.429   2.632  1.00  0.00           H  
HETATM   38  H14 UNL     1       4.904   4.237   1.705  1.00  0.00           H  
HETATM   39  H15 UNL     1       5.496   2.921  -0.998  1.00  0.00           H  
HETATM   40  H16 UNL     1       4.410   1.055  -2.206  1.00  0.00           H  
HETATM   41  H17 UNL     1      -3.133  -2.470  -0.742  1.00  0.00           H  
HETATM   42  H18 UNL     1      -2.261  -0.544  -2.672  1.00  0.00           H  
HETATM   43  H19 UNL     1      -3.466   0.442  -1.496  1.00  0.00           H  
HETATM   44  H20 UNL     1      -4.663  -1.453  -2.308  1.00  0.00           H  
HETATM   45  H21 UNL     1      -4.424   1.075   0.442  1.00  0.00           H  
HETATM   46  H22 UNL     1      -5.284  -1.597   0.511  1.00  0.00           H  
CONECT    1    2   25
CONECT    2    3   26   27
CONECT    3    4   23   28
CONECT    4    5
CONECT    5    6   19   29
CONECT    6    7
CONECT    7    8   30   31
CONECT    8    9   10   32
CONECT    9   33
CONECT   10   11   12   34
CONECT   11   35
CONECT   12   13   13   18
CONECT   13   14   36
CONECT   14   15   15   37
CONECT   15   16   17
CONECT   16   38
CONECT   17   18   18   39
CONECT   18   40
CONECT   19   20   21   41
CONECT   20   42
CONECT   21   22   23   43
CONECT   22   44
CONECT   23   24   45
CONECT   24   46
END

HMDB0040602
     RDKit          3D
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside
 46 47  0  0  0  0  0  0  0  0999 V2000
   -3.4135    2.1492    2.0821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4549    1.1873    1.8396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0861   -0.1617    1.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1442   -1.1280    1.2658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6216   -1.0773   -0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4462   -1.7594   -0.1495 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6346   -0.9685   -0.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9103   -1.7483   -0.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3239   -2.4111    0.4852 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9349   -0.8896   -1.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3978   -0.2620   -2.4473 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5334    0.1662   -0.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4152    0.3036    0.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0322    1.3638    1.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7786    2.3040    0.8880 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3922    3.3585    1.5663 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9029    2.1740   -0.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2993    1.1371   -1.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7069   -1.4883   -0.9672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2430   -1.4628   -2.3033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7989   -0.4495   -0.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9550   -0.9070   -1.5389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1558   -0.0215    0.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3342   -0.6832    0.8614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2895    1.8197    2.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8760    1.0470    2.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7298    1.5207    1.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6080   -0.4610    2.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3918    0.0055   -0.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7675   -0.2109    0.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4846   -0.4155   -1.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6474   -2.5783   -1.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6216   -2.6730    1.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7608   -1.5316   -1.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0871    0.6583   -2.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8449   -0.4077    1.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9082    1.4292    2.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9042    4.2365    1.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4955    2.9211   -0.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4097    1.0551   -2.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1331   -2.4701   -0.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2610   -0.5445   -2.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4664    0.4416   -1.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6628   -1.4530   -2.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4243    1.0751    0.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2841   -1.5966    0.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
  5 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23  3  1  0
 18 12  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  5 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  9 33  1  0
 10 34  1  0
 11 35  1  0
 13 36  1  0
 14 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
 24 46  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(1XI,2xi)-1-(4-hydroxyphenyl)-1,2,3-propanetriol 3-O-b-D-glucopyranoside	Generator
(1XI,2xi)-1-(4-hydroxyphenyl)-1,2,3-propanetriol 3-O-β-D-glucopyranoside	Generator

Chemical Formula

C₁₅H₂₂O₉

Average Molecular Weight

346.3298

Monoisotopic Molecular Weight

346.126382302

IUPAC Name

2-[2,3-dihydroxy-3-(4-hydroxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

2-[2,3-dihydroxy-3-(4-hydroxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

67151-73-9

SMILES

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

InChI Identifier

InChI=1S/C15H22O9/c16-5-10-12(20)13(21)14(22)15(24-10)23-6-9(18)11(19)7-1-3-8(17)4-2-7/h1-4,9-22H,5-6H2

InChI Key

PUGXDKPZBZICDX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl glycosides

Direct Parent

Fatty acyl glycosides of mono- and disaccharides

Alternative Parents

Substituents

Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Monosaccharide
Benzenoid
Oxane
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Organooxygen compound
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Aromatic alcohol
Primary alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0040602)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040602)

Source

Endogenous

Endogenous (HMDB: HMDB0040602)

Animal

Animal (HMDB: HMDB0040602)

Exogenous

Food

Food (HMDB: HMDB0040602)

Exogenous (HMDB: HMDB0040602)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0040602)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0040602)

Lipid metabolism pathway (HMDB: HMDB0040602)

Biochemical process

Lipid transport (HMDB: HMDB0040602)

Role

Biological role

Energy source (HMDB: HMDB0040602)

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	21.5 g/L	ALOGPS
logP	-1.8	ALOGPS
logP	-2.1	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	9.47	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	160.07 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	79.19 m³·mol⁻¹	ChemAxon
Polarizability	34.05 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]+	177.943	31661259
DarkChem	[M-H]-	174.078	31661259
DeepCCS	[M+H]+	175.541	30932474
DeepCCS	[M-H]-	173.183	30932474
DeepCCS	[M-2H]-	206.955	30932474
DeepCCS	[M+Na]+	182.182	30932474
AllCCS	[M+H]+	181.9	32859911
AllCCS	[M+H-H2O]+	178.9	32859911
AllCCS	[M+NH4]+	184.6	32859911
AllCCS	[M+Na]+	185.4	32859911
AllCCS	[M-H]-	177.6	32859911
AllCCS	[M+Na-2H]-	177.8	32859911
AllCCS	[M+HCOO]-	178.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside	OCC1OC(OCC(O)C(O)C2=CC=C(O)C=C2)C(O)C(O)C1O	4750.9	Standard polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside	OCC1OC(OCC(O)C(O)C2=CC=C(O)C=C2)C(O)C(O)C1O	3490.6	Standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside	OCC1OC(OCC(O)C(O)C2=CC=C(O)C=C2)C(O)C(O)C1O	3236.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,1TMS,isomer #1	C[Si](C)(C)OCC1OC(OCC(O)C(O)C2=CC=C(O)C=C2)C(O)C(O)C1O	3219.2	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,1TMS,isomer #2	C[Si](C)(C)OC(COC1OC(CO)C(O)C(O)C1O)C(O)C1=CC=C(O)C=C1	3226.9	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,1TMS,isomer #3	C[Si](C)(C)OC(C1=CC=C(O)C=C1)C(O)COC1OC(CO)C(O)C(O)C1O	3249.1	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,1TMS,isomer #4	C[Si](C)(C)OC1=CC=C(C(O)C(O)COC2OC(CO)C(O)C(O)C2O)C=C1	3253.5	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,1TMS,isomer #5	C[Si](C)(C)OC1C(OCC(O)C(O)C2=CC=C(O)C=C2)OC(CO)C(O)C1O	3219.0	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,1TMS,isomer #6	C[Si](C)(C)OC1C(O)C(CO)OC(OCC(O)C(O)C2=CC=C(O)C=C2)C1O	3207.7	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,1TMS,isomer #7	C[Si](C)(C)OC1C(CO)OC(OCC(O)C(O)C2=CC=C(O)C=C2)C(O)C1O	3222.7	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,2TMS,isomer #1	C[Si](C)(C)OCC1OC(OCC(O[Si](C)(C)C)C(O)C2=CC=C(O)C=C2)C(O)C(O)C1O	3157.1	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,2TMS,isomer #10	C[Si](C)(C)OC(COC1OC(CO)C(O)C(O)C1O)C(O[Si](C)(C)C)C1=CC=C(O)C=C1	3208.6	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,2TMS,isomer #11	C[Si](C)(C)OC1=CC=C(C(O)C(COC2OC(CO)C(O)C(O)C2O)O[Si](C)(C)C)C=C1	3220.1	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,2TMS,isomer #12	C[Si](C)(C)OC1=CC=C(C(O[Si](C)(C)C)C(O)COC2OC(CO)C(O)C(O)C2O)C=C1	3188.1	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,2TMS,isomer #13	C[Si](C)(C)OC(C1=CC=C(O)C=C1)C(O)COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	3149.4	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,2TMS,isomer #14	C[Si](C)(C)OC(C1=CC=C(O)C=C1)C(O)COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	3120.5	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,2TMS,isomer #15	C[Si](C)(C)OC(C1=CC=C(O)C=C1)C(O)COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	3151.6	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,2TMS,isomer #16	C[Si](C)(C)OC1=CC=C(C(O)C(O)COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C=C1	3162.9	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,2TMS,isomer #17	C[Si](C)(C)OC1=CC=C(C(O)C(O)COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C=C1	3131.5	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,2TMS,isomer #18	C[Si](C)(C)OC1=CC=C(C(O)C(O)COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C=C1	3151.1	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,2TMS,isomer #19	C[Si](C)(C)OC1C(CO)OC(OCC(O)C(O)C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C1O	3115.0	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,2TMS,isomer #2	C[Si](C)(C)OCC1OC(OCC(O)C(O[Si](C)(C)C)C2=CC=C(O)C=C2)C(O)C(O)C1O	3169.9	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,2TMS,isomer #20	C[Si](C)(C)OC1C(OCC(O)C(O)C2=CC=C(O)C=C2)OC(CO)C(O)C1O[Si](C)(C)C	3138.1	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,2TMS,isomer #21	C[Si](C)(C)OC1C(CO)OC(OCC(O)C(O)C2=CC=C(O)C=C2)C(O)C1O[Si](C)(C)C	3127.2	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,2TMS,isomer #3	C[Si](C)(C)OCC1OC(OCC(O)C(O)C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O)C1O	3181.6	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,2TMS,isomer #4	C[Si](C)(C)OCC1OC(OCC(O)C(O)C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O)C1O	3146.9	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,2TMS,isomer #5	C[Si](C)(C)OCC1OC(OCC(O)C(O)C2=CC=C(O)C=C2)C(O)C(O[Si](C)(C)C)C1O	3129.7	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,2TMS,isomer #6	C[Si](C)(C)OCC1OC(OCC(O)C(O)C2=CC=C(O)C=C2)C(O)C(O)C1O[Si](C)(C)C	3144.5	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,2TMS,isomer #7	C[Si](C)(C)OC(COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C(O)C1=CC=C(O)C=C1	3137.8	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,2TMS,isomer #8	C[Si](C)(C)OC(COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C(O)C1=CC=C(O)C=C1	3113.0	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,2TMS,isomer #9	C[Si](C)(C)OC(COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C(O)C1=CC=C(O)C=C1	3137.9	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,3TMS,isomer #1	C[Si](C)(C)OCC1OC(OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2=CC=C(O)C=C2)C(O)C(O)C1O	3108.3	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,3TMS,isomer #10	C[Si](C)(C)OCC1OC(OCC(O)C(O)C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C(O)C1O	3081.5	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,3TMS,isomer #11	C[Si](C)(C)OCC1OC(OCC(O)C(O)C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O[Si](C)(C)C)C1O	3054.3	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,3TMS,isomer #12	C[Si](C)(C)OCC1OC(OCC(O)C(O)C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O)C1O[Si](C)(C)C	3080.3	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,3TMS,isomer #13	C[Si](C)(C)OCC1OC(OCC(O)C(O)C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3077.0	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,3TMS,isomer #14	C[Si](C)(C)OCC1OC(OCC(O)C(O)C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3109.7	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,3TMS,isomer #15	C[Si](C)(C)OCC1OC(OCC(O)C(O)C2=CC=C(O)C=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3074.0	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,3TMS,isomer #16	C[Si](C)(C)OC(COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C(O)C1=CC=C(O)C=C1	3052.2	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,3TMS,isomer #17	C[Si](C)(C)OC(COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C(O)C1=CC=C(O)C=C1	3055.4	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,3TMS,isomer #18	C[Si](C)(C)OC(COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C(O[Si](C)(C)C)C1=CC=C(O)C=C1	3105.0	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,3TMS,isomer #19	C[Si](C)(C)OC1=CC=C(C(O)C(COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)O[Si](C)(C)C)C=C1	3084.9	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,3TMS,isomer #2	C[Si](C)(C)OCC1OC(OCC(O[Si](C)(C)C)C(O)C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O)C1O	3096.0	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,3TMS,isomer #20	C[Si](C)(C)OC(COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(O)C1=CC=C(O)C=C1	3065.5	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,3TMS,isomer #21	C[Si](C)(C)OC(COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C(O[Si](C)(C)C)C1=CC=C(O)C=C1	3076.2	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,3TMS,isomer #22	C[Si](C)(C)OC1=CC=C(C(O)C(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)O[Si](C)(C)C)C=C1	3073.5	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,3TMS,isomer #23	C[Si](C)(C)OC(COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C1=CC=C(O)C=C1	3106.8	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,3TMS,isomer #24	C[Si](C)(C)OC1=CC=C(C(O)C(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)O[Si](C)(C)C)C=C1	3075.2	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,3TMS,isomer #25	C[Si](C)(C)OC1=CC=C(C(O[Si](C)(C)C)C(COC2OC(CO)C(O)C(O)C2O)O[Si](C)(C)C)C=C1	3097.2	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,3TMS,isomer #26	C[Si](C)(C)OC1=CC=C(C(O[Si](C)(C)C)C(O)COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C=C1	3058.9	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,3TMS,isomer #27	C[Si](C)(C)OC1=CC=C(C(O[Si](C)(C)C)C(O)COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C=C1	3043.7	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,3TMS,isomer #28	C[Si](C)(C)OC1=CC=C(C(O[Si](C)(C)C)C(O)COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C=C1	3046.2	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,3TMS,isomer #29	C[Si](C)(C)OC(C1=CC=C(O)C=C1)C(O)COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3051.3	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,3TMS,isomer #3	C[Si](C)(C)OCC1OC(OCC(O[Si](C)(C)C)C(O)C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O)C1O	3081.4	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,3TMS,isomer #30	C[Si](C)(C)OC(C1=CC=C(O)C=C1)C(O)COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3056.8	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,3TMS,isomer #31	C[Si](C)(C)OC(C1=CC=C(O)C=C1)C(O)COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3065.2	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,3TMS,isomer #32	C[Si](C)(C)OC1=CC=C(C(O)C(O)COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1	3056.3	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,3TMS,isomer #33	C[Si](C)(C)OC1=CC=C(C(O)C(O)COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1	3052.8	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,3TMS,isomer #34	C[Si](C)(C)OC1=CC=C(C(O)C(O)COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	3068.7	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,3TMS,isomer #35	C[Si](C)(C)OC1C(CO)OC(OCC(O)C(O)C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3076.5	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,3TMS,isomer #4	C[Si](C)(C)OCC1OC(OCC(O[Si](C)(C)C)C(O)C2=CC=C(O)C=C2)C(O)C(O[Si](C)(C)C)C1O	3045.9	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,3TMS,isomer #5	C[Si](C)(C)OCC1OC(OCC(O[Si](C)(C)C)C(O)C2=CC=C(O)C=C2)C(O)C(O)C1O[Si](C)(C)C	3080.3	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,3TMS,isomer #6	C[Si](C)(C)OCC1OC(OCC(O)C(O[Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O)C1O	3063.0	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,3TMS,isomer #7	C[Si](C)(C)OCC1OC(OCC(O)C(O[Si](C)(C)C)C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O)C1O	3084.8	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,3TMS,isomer #8	C[Si](C)(C)OCC1OC(OCC(O)C(O[Si](C)(C)C)C2=CC=C(O)C=C2)C(O)C(O[Si](C)(C)C)C1O	3041.2	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,3TMS,isomer #9	C[Si](C)(C)OCC1OC(OCC(O)C(O[Si](C)(C)C)C2=CC=C(O)C=C2)C(O)C(O)C1O[Si](C)(C)C	3080.4	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,4TMS,isomer #1	C[Si](C)(C)OCC1OC(OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O)C1O	3010.9	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,4TMS,isomer #10	C[Si](C)(C)OCC1OC(OCC(O[Si](C)(C)C)C(O)C2=CC=C(O)C=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3032.1	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,4TMS,isomer #11	C[Si](C)(C)OCC1OC(OCC(O)C(O[Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C(O)C1O	3024.0	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,4TMS,isomer #12	C[Si](C)(C)OCC1OC(OCC(O)C(O[Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O[Si](C)(C)C)C1O	2997.4	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,4TMS,isomer #13	C[Si](C)(C)OCC1OC(OCC(O)C(O[Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O)C1O[Si](C)(C)C	3026.8	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,4TMS,isomer #14	C[Si](C)(C)OCC1OC(OCC(O)C(O[Si](C)(C)C)C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3025.4	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,4TMS,isomer #15	C[Si](C)(C)OCC1OC(OCC(O)C(O[Si](C)(C)C)C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3068.8	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,4TMS,isomer #16	C[Si](C)(C)OCC1OC(OCC(O)C(O[Si](C)(C)C)C2=CC=C(O)C=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3020.9	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,4TMS,isomer #17	C[Si](C)(C)OCC1OC(OCC(O)C(O)C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3051.6	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,4TMS,isomer #18	C[Si](C)(C)OCC1OC(OCC(O)C(O)C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3075.6	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,4TMS,isomer #19	C[Si](C)(C)OCC1OC(OCC(O)C(O)C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3050.1	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,4TMS,isomer #2	C[Si](C)(C)OCC1OC(OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O)C1O	3054.8	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,4TMS,isomer #20	C[Si](C)(C)OCC1OC(OCC(O)C(O)C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3112.8	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,4TMS,isomer #21	C[Si](C)(C)OC(COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(O)C1=CC=C(O)C=C1	3027.6	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,4TMS,isomer #22	C[Si](C)(C)OC(COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C(O[Si](C)(C)C)C1=CC=C(O)C=C1	3032.0	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,4TMS,isomer #23	C[Si](C)(C)OC1=CC=C(C(O)C(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)O[Si](C)(C)C)C=C1	3045.1	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,4TMS,isomer #24	C[Si](C)(C)OC(COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C1=CC=C(O)C=C1	3047.7	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,4TMS,isomer #25	C[Si](C)(C)OC1=CC=C(C(O)C(COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)O[Si](C)(C)C)C=C1	3049.0	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,4TMS,isomer #26	C[Si](C)(C)OC1=CC=C(C(O[Si](C)(C)C)C(COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)O[Si](C)(C)C)C=C1	3021.0	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,4TMS,isomer #27	C[Si](C)(C)OC(COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C1=CC=C(O)C=C1	3036.0	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,4TMS,isomer #28	C[Si](C)(C)OC1=CC=C(C(O)C(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)O[Si](C)(C)C)C=C1	3047.2	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,4TMS,isomer #29	C[Si](C)(C)OC1=CC=C(C(O[Si](C)(C)C)C(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)O[Si](C)(C)C)C=C1	2983.6	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,4TMS,isomer #3	C[Si](C)(C)OCC1OC(OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2=CC=C(O)C=C2)C(O)C(O[Si](C)(C)C)C1O	2989.2	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,4TMS,isomer #30	C[Si](C)(C)OC1=CC=C(C(O[Si](C)(C)C)C(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)O[Si](C)(C)C)C=C1	3011.7	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,4TMS,isomer #31	C[Si](C)(C)OC1=CC=C(C(O[Si](C)(C)C)C(O)COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1	3003.6	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,4TMS,isomer #32	C[Si](C)(C)OC1=CC=C(C(O[Si](C)(C)C)C(O)COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1	3016.2	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,4TMS,isomer #33	C[Si](C)(C)OC1=CC=C(C(O[Si](C)(C)C)C(O)COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	3009.5	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,4TMS,isomer #34	C[Si](C)(C)OC(C1=CC=C(O)C=C1)C(O)COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3031.8	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,4TMS,isomer #35	C[Si](C)(C)OC1=CC=C(C(O)C(O)COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	3046.1	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,4TMS,isomer #4	C[Si](C)(C)OCC1OC(OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2=CC=C(O)C=C2)C(O)C(O)C1O[Si](C)(C)C	3052.4	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,4TMS,isomer #5	C[Si](C)(C)OCC1OC(OCC(O[Si](C)(C)C)C(O)C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C(O)C1O	3055.0	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,4TMS,isomer #6	C[Si](C)(C)OCC1OC(OCC(O[Si](C)(C)C)C(O)C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O[Si](C)(C)C)C1O	3033.1	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,4TMS,isomer #7	C[Si](C)(C)OCC1OC(OCC(O[Si](C)(C)C)C(O)C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O)C1O[Si](C)(C)C	3058.6	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,4TMS,isomer #8	C[Si](C)(C)OCC1OC(OCC(O[Si](C)(C)C)C(O)C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3034.4	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,4TMS,isomer #9	C[Si](C)(C)OCC1OC(OCC(O[Si](C)(C)C)C(O)C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3086.0	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,5TMS,isomer #1	C[Si](C)(C)OCC1OC(OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C(O)C1O	2991.4	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,5TMS,isomer #10	C[Si](C)(C)OCC1OC(OCC(O[Si](C)(C)C)C(O)C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3103.6	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,5TMS,isomer #11	C[Si](C)(C)OCC1OC(OCC(O)C(O[Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2987.8	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,5TMS,isomer #12	C[Si](C)(C)OCC1OC(OCC(O)C(O[Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3036.4	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,5TMS,isomer #13	C[Si](C)(C)OCC1OC(OCC(O)C(O[Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2994.2	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,5TMS,isomer #14	C[Si](C)(C)OCC1OC(OCC(O)C(O[Si](C)(C)C)C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3090.8	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,5TMS,isomer #15	C[Si](C)(C)OCC1OC(OCC(O)C(O)C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3101.5	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,5TMS,isomer #16	C[Si](C)(C)OC(COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C1=CC=C(O)C=C1	3009.8	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,5TMS,isomer #17	C[Si](C)(C)OC1=CC=C(C(O)C(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)O[Si](C)(C)C)C=C1	3018.0	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,5TMS,isomer #18	C[Si](C)(C)OC1=CC=C(C(O[Si](C)(C)C)C(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)O[Si](C)(C)C)C=C1	2965.3	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,5TMS,isomer #19	C[Si](C)(C)OC1=CC=C(C(O[Si](C)(C)C)C(COC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)O[Si](C)(C)C)C=C1	2980.6	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,5TMS,isomer #2	C[Si](C)(C)OCC1OC(OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O[Si](C)(C)C)C1O	2953.2	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,5TMS,isomer #20	C[Si](C)(C)OC1=CC=C(C(O[Si](C)(C)C)C(COC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)O[Si](C)(C)C)C=C1	2958.9	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,5TMS,isomer #21	C[Si](C)(C)OC1=CC=C(C(O[Si](C)(C)C)C(O)COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	2974.1	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,5TMS,isomer #3	C[Si](C)(C)OCC1OC(OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O)C1O[Si](C)(C)C	2993.1	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,5TMS,isomer #4	C[Si](C)(C)OCC1OC(OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2999.3	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,5TMS,isomer #5	C[Si](C)(C)OCC1OC(OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3068.2	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,5TMS,isomer #6	C[Si](C)(C)OCC1OC(OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2=CC=C(O)C=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3001.5	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,5TMS,isomer #7	C[Si](C)(C)OCC1OC(OCC(O[Si](C)(C)C)C(O)C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3034.1	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,5TMS,isomer #8	C[Si](C)(C)OCC1OC(OCC(O[Si](C)(C)C)C(O)C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3079.1	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,5TMS,isomer #9	C[Si](C)(C)OCC1OC(OCC(O[Si](C)(C)C)C(O)C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3038.3	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,6TMS,isomer #1	C[Si](C)(C)OCC1OC(OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2983.7	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,6TMS,isomer #2	C[Si](C)(C)OCC1OC(OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3024.0	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,6TMS,isomer #3	C[Si](C)(C)OCC1OC(OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2987.7	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,6TMS,isomer #4	C[Si](C)(C)OCC1OC(OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3013.4	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,6TMS,isomer #5	C[Si](C)(C)OCC1OC(OCC(O[Si](C)(C)C)C(O)C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3049.2	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,6TMS,isomer #6	C[Si](C)(C)OCC1OC(OCC(O)C(O[Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3028.5	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,6TMS,isomer #7	C[Si](C)(C)OC1=CC=C(C(O[Si](C)(C)C)C(COC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)O[Si](C)(C)C)C=C1	2952.6	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,7TMS,isomer #1	C[Si](C)(C)OCC1OC(OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3014.0	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OCC(O)C(O)C2=CC=C(O)C=C2)C(O)C(O)C1O	3449.7	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(COC1OC(CO)C(O)C(O)C1O)C(O)C1=CC=C(O)C=C1	3467.8	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(C1=CC=C(O)C=C1)C(O)COC1OC(CO)C(O)C(O)C1O	3478.8	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(C(O)C(O)COC2OC(CO)C(O)C(O)C2O)C=C1	3477.7	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(OCC(O)C(O)C2=CC=C(O)C=C2)OC(CO)C(O)C1O	3458.9	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OCC(O)C(O)C2=CC=C(O)C=C2)C1O	3453.9	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OCC(O)C(O)C2=CC=C(O)C=C2)C(O)C1O	3468.2	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OCC(O[Si](C)(C)C(C)(C)C)C(O)C2=CC=C(O)C=C2)C(O)C(O)C1O	3603.3	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(COC1OC(CO)C(O)C(O)C1O)C(O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C=C1	3653.0	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC=C(C(O)C(COC2OC(CO)C(O)C(O)C2O)O[Si](C)(C)C(C)(C)C)C=C1	3696.2	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC=C(C(O[Si](C)(C)C(C)(C)C)C(O)COC2OC(CO)C(O)C(O)C2O)C=C1	3662.9	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(C1=CC=C(O)C=C1)C(O)COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3624.6	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(C1=CC=C(O)C=C1)C(O)COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3584.9	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(C1=CC=C(O)C=C1)C(O)COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3601.8	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC=C(C(O)C(O)COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1	3658.5	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC=C(C(O)C(O)COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	3630.2	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC=C(C(O)C(O)COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	3631.6	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OCC(O)C(O)C2=CC=C(O)C=C2)C(O[Si](C)(C)C(C)(C)C)C1O	3590.5	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OCC(O)C(O[Si](C)(C)C(C)(C)C)C2=CC=C(O)C=C2)C(O)C(O)C1O	3627.7	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1C(OCC(O)C(O)C2=CC=C(O)C=C2)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	3598.6	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OCC(O)C(O)C2=CC=C(O)C=C2)C(O)C1O[Si](C)(C)C(C)(C)C	3580.4	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OCC(O)C(O)C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(O)C(O)C1O	3650.9	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OCC(O)C(O)C2=CC=C(O)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3585.1	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OCC(O)C(O)C2=CC=C(O)C=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3574.7	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OCC(O)C(O)C2=CC=C(O)C=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3593.9	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C(O)C1=CC=C(O)C=C1	3620.3	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C(O)C1=CC=C(O)C=C1	3597.7	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C(O)C1=CC=C(O)C=C1	3602.8	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2=CC=C(O)C=C2)C(O)C(O)C1O	3719.9	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC1OC(OCC(O)C(O)C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3767.8	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCC1OC(OCC(O)C(O)C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3786.5	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OCC1OC(OCC(O)C(O)C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3792.3	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OCC1OC(OCC(O)C(O)C2=CC=C(O)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3703.7	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OCC1OC(OCC(O)C(O)C2=CC=C(O)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3720.0	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OCC1OC(OCC(O)C(O)C2=CC=C(O)C=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3701.2	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC(COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)C(O)C1=CC=C(O)C=C1	3690.6	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)C(O)C1=CC=C(O)C=C1	3690.1	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C(O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C=C1	3722.5	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC=C(C(O)C(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)O[Si](C)(C)C(C)(C)C)C=C1	3827.5	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OCC(O[Si](C)(C)C(C)(C)C)C(O)C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(O)C(O)C1O	3801.4	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC(COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C(O)C1=CC=C(O)C=C1	3709.3	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC(COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C(O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C=C1	3698.3	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC1=CC=C(C(O)C(COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)O[Si](C)(C)C(C)(C)C)C=C1	3816.9	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC(COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C=C1	3690.8	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC1=CC=C(C(O)C(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C1	3799.7	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=CC=C(C(O[Si](C)(C)C(C)(C)C)C(COC2OC(CO)C(O)C(O)C2O)O[Si](C)(C)C(C)(C)C)C=C1	3801.7	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,3TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1=CC=C(C(O[Si](C)(C)C(C)(C)C)C(O)COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1	3811.1	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,3TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC1=CC=C(C(O[Si](C)(C)C(C)(C)C)C(O)COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	3800.1	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,3TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC1=CC=C(C(O[Si](C)(C)C(C)(C)C)C(O)COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	3774.2	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,3TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC(C1=CC=C(O)C=C1)C(O)COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3705.9	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OCC(O[Si](C)(C)C(C)(C)C)C(O)C2=CC=C(O)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3688.7	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,3TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC(C1=CC=C(O)C=C1)C(O)COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3697.7	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,3TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC(C1=CC=C(O)C=C1)C(O)COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3716.7	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,3TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OC1=CC=C(C(O)C(O)COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	3784.8	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,3TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC1=CC=C(C(O)C(O)COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	3778.5	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,3TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC1=CC=C(C(O)C(O)COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1	3795.9	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,3TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OCC(O)C(O)C2=CC=C(O)C=C2)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3702.7	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OCC(O[Si](C)(C)C(C)(C)C)C(O)C2=CC=C(O)C=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3692.5	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OCC(O[Si](C)(C)C(C)(C)C)C(O)C2=CC=C(O)C=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3712.5	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OCC(O)C(O[Si](C)(C)C(C)(C)C)C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(O)C(O)C1O	3784.9	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(OCC(O)C(O[Si](C)(C)C(C)(C)C)C2=CC=C(O)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3695.8	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(OCC(O)C(O[Si](C)(C)C(C)(C)C)C2=CC=C(O)C=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3712.5	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC1OC(OCC(O)C(O[Si](C)(C)C(C)(C)C)C2=CC=C(O)C=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3729.5	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(O)C(O)C1O	3896.5	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC1OC(OCC(O[Si](C)(C)C(C)(C)C)C(O)C2=CC=C(O)C=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3841.7	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCC1OC(OCC(O)C(O[Si](C)(C)C(C)(C)C)C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3925.8	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OCC1OC(OCC(O)C(O[Si](C)(C)C(C)(C)C)C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3959.5	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OCC1OC(OCC(O)C(O[Si](C)(C)C(C)(C)C)C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3948.7	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OCC1OC(OCC(O)C(O[Si](C)(C)C(C)(C)C)C2=CC=C(O)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3870.6	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OCC1OC(OCC(O)C(O[Si](C)(C)C(C)(C)C)C2=CC=C(O)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3901.8	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OCC1OC(OCC(O)C(O[Si](C)(C)C(C)(C)C)C2=CC=C(O)C=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3867.3	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OCC1OC(OCC(O)C(O)C2=CC=C(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	3959.7	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OCC1OC(OCC(O)C(O)C2=CC=C(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	3973.7	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,4TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OCC1OC(OCC(O)C(O)C2=CC=C(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	3961.9	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2=CC=C(O)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3817.7	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,4TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OCC1OC(OCC(O)C(O)C2=CC=C(O)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	3880.3	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,4TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC(COC1OC(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)C(O)C1=CC=C(O)C=C1	3827.1	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,4TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC(COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)C(O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C=C1	3821.7	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,4TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=CC=C(C(O)C(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)O[Si](C)(C)C(C)(C)C)C=C1	3956.3	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,4TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC(COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C=C1	3820.9	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,4TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC1=CC=C(C(O)C(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C1	3955.4	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,4TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC1=CC=C(C(O[Si](C)(C)C(C)(C)C)C(COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)O[Si](C)(C)C(C)(C)C)C=C1	3920.5	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,4TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC(COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C=C1	3832.5	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,4TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC1=CC=C(C(O)C(COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C1	3971.9	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,4TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC1=CC=C(C(O[Si](C)(C)C(C)(C)C)C(COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)O[Si](C)(C)C(C)(C)C)C=C1	3923.1	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2=CC=C(O)C=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3833.0	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,4TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC1=CC=C(C(O[Si](C)(C)C(C)(C)C)C(COC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C1	3900.8	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,4TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC1=CC=C(C(O[Si](C)(C)C(C)(C)C)C(O)COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	3956.0	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,4TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OC1=CC=C(C(O[Si](C)(C)C(C)(C)C)C(O)COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	3945.7	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,4TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC1=CC=C(C(O[Si](C)(C)C(C)(C)C)C(O)COC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1	3962.5	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,4TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC(C1=CC=C(O)C=C1)C(O)COC1OC(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	3844.0	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,4TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC1=CC=C(C(O)C(O)COC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1	3950.6	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2=CC=C(O)C=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3845.0	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OCC(O[Si](C)(C)C(C)(C)C)C(O)C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3937.5	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OCC(O[Si](C)(C)C(C)(C)C)C(O)C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3964.6	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(OCC(O[Si](C)(C)C(C)(C)C)C(O)C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3956.1	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(OCC(O[Si](C)(C)C(C)(C)C)C(O)C2=CC=C(O)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3840.7	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC1OC(OCC(O[Si](C)(C)C(C)(C)C)C(O)C2=CC=C(O)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3872.4	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 - (1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-00fr-2913000000-557a67f5f827c371f213	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside GC-MS (4 TMS) - 70eV, Positive	splash10-014i-2390026000-5a5be2df0e3d66e7ba13	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside 10V, Positive-QTOF	splash10-002b-0509000000-cce52f5f2316a80fc331	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside 20V, Positive-QTOF	splash10-030a-1902000000-b13bc005727ef7ffdc5a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside 40V, Positive-QTOF	splash10-08i4-6910000000-046c1597cc6849ecb773	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside 10V, Negative-QTOF	splash10-002b-2908000000-101b8f66bfdb3798066d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside 20V, Negative-QTOF	splash10-01xx-6902000000-6025fabd5caa6b88d4c3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside 40V, Negative-QTOF	splash10-0k96-9600000000-29a1715361d3af322d83	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside 10V, Negative-QTOF	splash10-002b-0309000000-f04b673997dd0eb90310	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside 20V, Negative-QTOF	splash10-0a4l-5912000000-dadf77491a35a1e4bfe3	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside 40V, Negative-QTOF	splash10-0006-9600000000-50ca82b2866d284a78d4	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside 10V, Positive-QTOF	splash10-002b-0509000000-0b97be5d582ed3162d33	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside 20V, Positive-QTOF	splash10-014j-1911000000-779b2b21cced1f42f21a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside 40V, Positive-QTOF	splash10-052b-7900000000-0330f0d53907c6f274dd	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

FDB020390

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

131752861

PDB ID

Not Available

ChEBI ID

175372

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for (1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside (HMDB0040602)

MOL for HMDB0040602 ((1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside)

3D MOL for HMDB0040602 ((1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside)

3D SDF for HMDB0040602 ((1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside)

3D-SDF for HMDB0040602 ((1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside)

PDB for HMDB0040602 ((1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside)

3D PDB for HMDB0040602 ((1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside)

SMILES for HMDB0040602 ((1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside)

INCHI for HMDB0040602 ((1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside)

Structure for HMDB0040602 ((1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside)

3D Structure for HMDB0040602 ((1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 3-O-beta-D-Glucopyranoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra