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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:09:37 UTC

Update Date

2022-03-07 02:56:39 UTC

HMDB ID

HMDB0040601

Secondary Accession Numbers

HMDB40601

Metabolite Identification

Common Name

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

Description

(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. Based on a literature review very few articles have been published on (1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside.

Structure

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

HMDB0040601
     RDKit          3D
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside
 46 47  0  0  0  0  0  0  0  0999 V2000
    2.8043   -1.4711    1.3735 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4956   -1.1914    1.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8386   -0.2671    0.7294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4919   -0.0963    1.1456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4065   -0.4508    0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0527    0.6860   -0.2406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3908    0.7201   -0.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8638    1.8463   -1.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3514    3.0615   -0.7184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1343   -0.5088   -0.5836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3660   -0.5291    0.0965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4256   -1.7915   -0.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9591   -2.3751   -1.4294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2514   -1.5518    0.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4812   -2.7374    0.6272 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5450    1.0675    0.7347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5789    1.6856    1.9651 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8997    1.0418    0.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0377    0.9211    0.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2538    0.8933    0.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3911    0.9810   -1.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6237    0.9495   -1.6869 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646    1.1017   -1.8607 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0380    1.1308   -1.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8255   -1.7694    0.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5256   -0.7432    2.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9087   -2.1435    1.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8679   -0.6433   -0.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7764   -0.7806   -0.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7291    1.0395    0.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9661    1.8564   -1.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4269    1.5845   -2.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8178    3.5036   -1.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3883   -0.4812   -1.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6524   -1.4924    0.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0820   -2.5405    0.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2455   -3.3076   -1.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5919   -1.3199    1.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6107   -3.1672    1.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9472    1.7962    0.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8810    1.3073    2.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0023    0.8581    1.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1912    0.7978    0.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1117    0.1286   -2.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2891    1.1756   -2.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1405    1.2254   -1.8298 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
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  3 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 14  5  1  0
 24 18  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
  8 31  1  0
  8 32  1  0
  9 33  1  0
 10 34  1  0
 11 35  1  0
 12 36  1  0
 13 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 19 42  1  0
 20 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
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    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
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    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
   -2.1434    3.7125    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
   -3.5724   -0.4125    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
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    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
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    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
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    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  5  1  0  0  0  0
 10  6  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  6  1  0  0  0  0
 18  8  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  9  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>
HMDB0040601

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC(OC1OC(CO)C(O)C(O)C1O)C(O)C1=CC=C(O)C=C1

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

> <INCHI_KEY>
NHBYOQPNAVRZAE-UHFFFAOYSA-N

> <FORMULA>
C15H22O9

> <MOLECULAR_WEIGHT>
346.3298

> <EXACT_MASS>
346.126382302

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
33.45160847726686

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[1,3-dihydroxy-1-(4-hydroxyphenyl)propan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-1.83

> <JCHEM_LOGP>
-2.1291748026666664

> <ALOGPS_LOGS>
-1.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.189624276216668

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.469603418678911

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083565317106

> <JCHEM_POLAR_SURFACE_AREA>
160.07

> <JCHEM_REFRACTIVITY>
79.1931

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.47e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[1,3-dihydroxy-1-(4-hydroxyphenyl)propan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040601
     RDKit          3D
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside
 46 47  0  0  0  0  0  0  0  0999 V2000
    2.8043   -1.4711    1.3735 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4956   -1.1914    1.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8386   -0.2671    0.7294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4919   -0.0963    1.1456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4065   -0.4508    0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0527    0.6860   -0.2406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3908    0.7201   -0.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8638    1.8463   -1.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3514    3.0615   -0.7184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1343   -0.5088   -0.5836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3660   -0.5291    0.0965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4256   -1.7915   -0.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9591   -2.3751   -1.4294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2514   -1.5518    0.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4812   -2.7374    0.6272 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5450    1.0675    0.7347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5789    1.6856    1.9651 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8997    1.0418    0.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0377    0.9211    0.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2538    0.8933    0.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3911    0.9810   -1.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6237    0.9495   -1.6869 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646    1.1017   -1.8607 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0380    1.1308   -1.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8255   -1.7694    0.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5256   -0.7432    2.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9087   -2.1435    1.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8679   -0.6433   -0.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7764   -0.7806   -0.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7291    1.0395    0.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9661    1.8564   -1.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4269    1.5845   -2.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8178    3.5036   -1.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3883   -0.4812   -1.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6524   -1.4924    0.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0820   -2.5405    0.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2455   -3.3076   -1.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5919   -1.3199    1.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6107   -3.1672    1.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9472    1.7962    0.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8810    1.3073    2.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0023    0.8581    1.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1912    0.7978    0.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1117    0.1286   -2.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2891    1.1756   -2.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1405    1.2254   -1.8298 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
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  3 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 14  5  1  0
 24 18  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
  8 31  1  0
  8 32  1  0
  9 33  1  0
 10 34  1  0
 11 35  1  0
 12 36  1  0
 13 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 19 42  1  0
 20 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      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001   6.930   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      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -4.001   8.470   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -5.335   0.000   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    9   16                                                       
CONECT    6   10   17                                                       
CONECT    7    1    2   11                                                  
CONECT    8    3    4   18                                                  
CONECT    9    5   11   23                                                  
CONECT   10    6   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    6                                                            
CONECT   18    8                                                            
CONECT   19   11                                                            
CONECT   20   12                                                            
CONECT   21   13                                                            
CONECT   22   14                                                            
CONECT   23    9   15                                                       
CONECT   24   10   15                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

COMPND    HMDB0040601
HETATM    1  O1  UNL     1       2.804  -1.471   1.373  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.496  -1.191   1.712  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.839  -0.267   0.729  1.00  0.00           C  
HETATM    4  O2  UNL     1      -0.492  -0.096   1.146  1.00  0.00           O  
HETATM    5  C3  UNL     1      -1.406  -0.451   0.141  1.00  0.00           C  
HETATM    6  O3  UNL     1      -2.053   0.686  -0.241  1.00  0.00           O  
HETATM    7  C4  UNL     1      -3.391   0.720  -0.205  1.00  0.00           C  
HETATM    8  C5  UNL     1      -3.864   1.846  -1.139  1.00  0.00           C  
HETATM    9  O4  UNL     1      -3.351   3.062  -0.718  1.00  0.00           O  
HETATM   10  C6  UNL     1      -4.134  -0.509  -0.584  1.00  0.00           C  
HETATM   11  O5  UNL     1      -5.366  -0.529   0.097  1.00  0.00           O  
HETATM   12  C7  UNL     1      -3.426  -1.792  -0.249  1.00  0.00           C  
HETATM   13  O6  UNL     1      -2.959  -2.375  -1.429  1.00  0.00           O  
HETATM   14  C8  UNL     1      -2.251  -1.552   0.669  1.00  0.00           C  
HETATM   15  O7  UNL     1      -1.481  -2.737   0.627  1.00  0.00           O  
HETATM   16  C9  UNL     1       1.545   1.067   0.735  1.00  0.00           C  
HETATM   17  O8  UNL     1       1.579   1.686   1.965  1.00  0.00           O  
HETATM   18  C10 UNL     1       2.900   1.042   0.152  1.00  0.00           C  
HETATM   19  C11 UNL     1       4.038   0.921   0.921  1.00  0.00           C  
HETATM   20  C12 UNL     1       5.254   0.893   0.284  1.00  0.00           C  
HETATM   21  C13 UNL     1       5.391   0.981  -1.090  1.00  0.00           C  
HETATM   22  O9  UNL     1       6.624   0.950  -1.687  1.00  0.00           O  
HETATM   23  C14 UNL     1       4.265   1.102  -1.861  1.00  0.00           C  
HETATM   24  C15 UNL     1       3.038   1.131  -1.237  1.00  0.00           C  
HETATM   25  H1  UNL     1       2.826  -1.769   0.413  1.00  0.00           H  
HETATM   26  H2  UNL     1       1.526  -0.743   2.733  1.00  0.00           H  
HETATM   27  H3  UNL     1       0.909  -2.143   1.846  1.00  0.00           H  
HETATM   28  H4  UNL     1       0.868  -0.643  -0.294  1.00  0.00           H  
HETATM   29  H5  UNL     1      -0.776  -0.781  -0.735  1.00  0.00           H  
HETATM   30  H6  UNL     1      -3.729   1.039   0.814  1.00  0.00           H  
HETATM   31  H7  UNL     1      -4.966   1.856  -1.217  1.00  0.00           H  
HETATM   32  H8  UNL     1      -3.427   1.584  -2.135  1.00  0.00           H  
HETATM   33  H9  UNL     1      -2.818   3.504  -1.440  1.00  0.00           H  
HETATM   34  H10 UNL     1      -4.388  -0.481  -1.663  1.00  0.00           H  
HETATM   35  H11 UNL     1      -5.652  -1.492   0.197  1.00  0.00           H  
HETATM   36  H12 UNL     1      -4.082  -2.540   0.241  1.00  0.00           H  
HETATM   37  H13 UNL     1      -3.245  -3.308  -1.540  1.00  0.00           H  
HETATM   38  H14 UNL     1      -2.592  -1.320   1.687  1.00  0.00           H  
HETATM   39  H15 UNL     1      -1.611  -3.167   1.507  1.00  0.00           H  
HETATM   40  H16 UNL     1       0.947   1.796   0.070  1.00  0.00           H  
HETATM   41  H17 UNL     1       0.881   1.307   2.575  1.00  0.00           H  
HETATM   42  H18 UNL     1       4.002   0.858   1.997  1.00  0.00           H  
HETATM   43  H19 UNL     1       6.191   0.798   0.855  1.00  0.00           H  
HETATM   44  H20 UNL     1       7.112   0.129  -2.003  1.00  0.00           H  
HETATM   45  H21 UNL     1       4.289   1.176  -2.938  1.00  0.00           H  
HETATM   46  H22 UNL     1       2.140   1.225  -1.830  1.00  0.00           H  
CONECT    1    2   25
CONECT    2    3   26   27
CONECT    3    4   16   28
CONECT    4    5
CONECT    5    6   14   29
CONECT    6    7
CONECT    7    8   10   30
CONECT    8    9   31   32
CONECT    9   33
CONECT   10   11   12   34
CONECT   11   35
CONECT   12   13   14   36
CONECT   13   37
CONECT   14   15   38
CONECT   15   39
CONECT   16   17   18   40
CONECT   17   41
CONECT   18   19   19   24
CONECT   19   20   42
CONECT   20   21   21   43
CONECT   21   22   23
CONECT   22   44
CONECT   23   24   24   45
CONECT   24   46
END

HMDB0040601
     RDKit          3D
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside
 46 47  0  0  0  0  0  0  0  0999 V2000
    2.8043   -1.4711    1.3735 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4956   -1.1914    1.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8386   -0.2671    0.7294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4919   -0.0963    1.1456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4065   -0.4508    0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0527    0.6860   -0.2406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3908    0.7201   -0.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8638    1.8463   -1.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3514    3.0615   -0.7184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1343   -0.5088   -0.5836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3660   -0.5291    0.0965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4256   -1.7915   -0.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9591   -2.3751   -1.4294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2514   -1.5518    0.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4812   -2.7374    0.6272 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5450    1.0675    0.7347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5789    1.6856    1.9651 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8997    1.0418    0.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0377    0.9211    0.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2538    0.8933    0.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3911    0.9810   -1.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6237    0.9495   -1.6869 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646    1.1017   -1.8607 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0380    1.1308   -1.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8255   -1.7694    0.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5256   -0.7432    2.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9087   -2.1435    1.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8679   -0.6433   -0.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7764   -0.7806   -0.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7291    1.0395    0.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9661    1.8564   -1.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4269    1.5845   -2.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8178    3.5036   -1.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3883   -0.4812   -1.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6524   -1.4924    0.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0820   -2.5405    0.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2455   -3.3076   -1.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5919   -1.3199    1.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6107   -3.1672    1.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9472    1.7962    0.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8810    1.3073    2.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0023    0.8581    1.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1912    0.7978    0.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1117    0.1286   -2.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2891    1.1756   -2.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1405    1.2254   -1.8298 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
  7 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
  3 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 14  5  1  0
 24 18  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
  8 31  1  0
  8 32  1  0
  9 33  1  0
 10 34  1  0
 11 35  1  0
 12 36  1  0
 13 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 19 42  1  0
 20 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 2-O-b-D-glucopyranoside	Generator
(1XI,2xi)-1-(4-hydroxyphenyl)-1,2,3-propanetriol 2-O-β-D-glucopyranoside	Generator

Chemical Formula

C₁₅H₂₂O₉

Average Molecular Weight

346.3298

Monoisotopic Molecular Weight

346.126382302

IUPAC Name

2-{[1,3-dihydroxy-1-(4-hydroxyphenyl)propan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

2-{[1,3-dihydroxy-1-(4-hydroxyphenyl)propan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

84744-60-5

SMILES

OCC(OC1OC(CO)C(O)C(O)C1O)C(O)C1=CC=C(O)C=C1

InChI Identifier

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

InChI Key

NHBYOQPNAVRZAE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

Hexose monosaccharide
O-glycosyl compound
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Monosaccharide
Oxane
Benzenoid
Secondary alcohol
Polyol
Organoheterocyclic compound
Oxacycle
Acetal
Alcohol
Hydrocarbon derivative
Primary alcohol
Aromatic alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0040601)
Cytoplasm (HMDB: HMDB0040601)

Source

Exogenous

Exogenous (HMDB: HMDB0040601)

Food

Food (HMDB: HMDB0040601)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0040601)

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	24.7 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	33.45 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]+	179.382	31661259
DarkChem	[M-H]-	172.556	31661259
DeepCCS	[M+H]+	181.2	30932474
DeepCCS	[M-H]-	178.842	30932474
DeepCCS	[M-2H]-	211.816	30932474
DeepCCS	[M+Na]+	187.293	30932474
AllCCS	[M+H]+	181.5	32859911
AllCCS	[M+H-H2O]+	178.5	32859911
AllCCS	[M+NH4]+	184.2	32859911
AllCCS	[M+Na]+	185.0	32859911
AllCCS	[M-H]-	177.3	32859911
AllCCS	[M+Na-2H]-	177.4	32859911
AllCCS	[M+HCOO]-	177.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside	OCC(OC1OC(CO)C(O)C(O)C1O)C(O)C1=CC=C(O)C=C1	4556.1	Standard polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside	OCC(OC1OC(CO)C(O)C(O)C1O)C(O)C1=CC=C(O)C=C1	3518.2	Standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside	OCC(OC1OC(CO)C(O)C(O)C1O)C(O)C1=CC=C(O)C=C1	3207.4	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 2-O-beta-D-glucopyranoside,1TMS,isomer #1	C[Si](C)(C)OCC(OC1OC(CO)C(O)C(O)C1O)C(O)C1=CC=C(O)C=C1	3210.3	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,1TMS,isomer #2	C[Si](C)(C)OCC1OC(OC(CO)C(O)C2=CC=C(O)C=C2)C(O)C(O)C1O	3194.6	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,1TMS,isomer #3	C[Si](C)(C)OC1C(CO)OC(OC(CO)C(O)C2=CC=C(O)C=C2)C(O)C1O	3188.3	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,1TMS,isomer #4	C[Si](C)(C)OC1C(O)C(CO)OC(OC(CO)C(O)C2=CC=C(O)C=C2)C1O	3172.2	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,1TMS,isomer #5	C[Si](C)(C)OC1C(OC(CO)C(O)C2=CC=C(O)C=C2)OC(CO)C(O)C1O	3196.8	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,1TMS,isomer #6	C[Si](C)(C)OC(C1=CC=C(O)C=C1)C(CO)OC1OC(CO)C(O)C(O)C1O	3238.7	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,1TMS,isomer #7	C[Si](C)(C)OC1=CC=C(C(O)C(CO)OC2OC(CO)C(O)C(O)C2O)C=C1	3229.0	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,2TMS,isomer #1	C[Si](C)(C)OCC(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C(O)C1=CC=C(O)C=C1	3141.9	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,2TMS,isomer #10	C[Si](C)(C)OCC1OC(OC(CO)C(O)C2=CC=C(O)C=C2)C(O)C(O[Si](C)(C)C)C1O	3088.1	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,2TMS,isomer #11	C[Si](C)(C)OCC1OC(OC(CO)C(O)C2=CC=C(O)C=C2)C(O)C(O)C1O[Si](C)(C)C	3105.1	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,2TMS,isomer #12	C[Si](C)(C)OC(C1=CC=C(O)C=C1)C(CO)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	3139.3	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,2TMS,isomer #13	C[Si](C)(C)OC1=CC=C(C(O)C(CO)OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C=C1	3142.0	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,2TMS,isomer #14	C[Si](C)(C)OC1C(CO)OC(OC(CO)C(O)C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C1O	3076.6	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,2TMS,isomer #15	C[Si](C)(C)OC1C(CO)OC(OC(CO)C(O)C2=CC=C(O)C=C2)C(O)C1O[Si](C)(C)C	3089.7	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,2TMS,isomer #16	C[Si](C)(C)OC(C1=CC=C(O)C=C1)C(CO)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	3124.8	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,2TMS,isomer #17	C[Si](C)(C)OC1=CC=C(C(O)C(CO)OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C=C1	3113.9	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,2TMS,isomer #18	C[Si](C)(C)OC1C(OC(CO)C(O)C2=CC=C(O)C=C2)OC(CO)C(O)C1O[Si](C)(C)C	3099.4	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,2TMS,isomer #19	C[Si](C)(C)OC(C1=CC=C(O)C=C1)C(CO)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	3148.8	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,2TMS,isomer #2	C[Si](C)(C)OCC(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C(O)C1=CC=C(O)C=C1	3128.9	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,2TMS,isomer #20	C[Si](C)(C)OC1=CC=C(C(O)C(CO)OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C=C1	3129.8	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,2TMS,isomer #21	C[Si](C)(C)OC1=CC=C(C(O[Si](C)(C)C)C(CO)OC2OC(CO)C(O)C(O)C2O)C=C1	3165.3	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,2TMS,isomer #3	C[Si](C)(C)OCC(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C(O)C1=CC=C(O)C=C1	3113.2	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,2TMS,isomer #4	C[Si](C)(C)OCC(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C(O)C1=CC=C(O)C=C1	3137.1	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,2TMS,isomer #5	C[Si](C)(C)OCC(OC1OC(CO)C(O)C(O)C1O)C(O[Si](C)(C)C)C1=CC=C(O)C=C1	3202.4	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,2TMS,isomer #6	C[Si](C)(C)OCC(OC1OC(CO)C(O)C(O)C1O)C(O)C1=CC=C(O[Si](C)(C)C)C=C1	3195.2	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,2TMS,isomer #7	C[Si](C)(C)OCC1OC(OC(CO)C(O[Si](C)(C)C)C2=CC=C(O)C=C2)C(O)C(O)C1O	3160.7	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,2TMS,isomer #8	C[Si](C)(C)OCC1OC(OC(CO)C(O)C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O)C1O	3151.0	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,2TMS,isomer #9	C[Si](C)(C)OCC1OC(OC(CO)C(O)C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O)C1O	3108.3	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,3TMS,isomer #1	C[Si](C)(C)OCC(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)C(O)C1=CC=C(O)C=C1	3050.8	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,3TMS,isomer #10	C[Si](C)(C)OCC(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(O)C1=CC=C(O)C=C1	3043.6	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,3TMS,isomer #11	C[Si](C)(C)OCC(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C(O[Si](C)(C)C)C1=CC=C(O)C=C1	3048.9	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,3TMS,isomer #12	C[Si](C)(C)OCC(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C(O)C1=CC=C(O[Si](C)(C)C)C=C1	3046.7	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,3TMS,isomer #13	C[Si](C)(C)OCC(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C1=CC=C(O)C=C1	3083.2	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,3TMS,isomer #14	C[Si](C)(C)OCC(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C(O)C1=CC=C(O[Si](C)(C)C)C=C1	3055.9	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,3TMS,isomer #15	C[Si](C)(C)OCC(OC1OC(CO)C(O)C(O)C1O)C(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1	3067.5	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,3TMS,isomer #16	C[Si](C)(C)OCC1OC(OC(CO)C(O[Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O)C1O	3043.0	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,3TMS,isomer #17	C[Si](C)(C)OCC1OC(OC(CO)C(O[Si](C)(C)C)C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O)C1O	3064.6	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,3TMS,isomer #18	C[Si](C)(C)OCC1OC(OC(CO)C(O[Si](C)(C)C)C2=CC=C(O)C=C2)C(O)C(O[Si](C)(C)C)C1O	3030.9	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,3TMS,isomer #19	C[Si](C)(C)OCC1OC(OC(CO)C(O[Si](C)(C)C)C2=CC=C(O)C=C2)C(O)C(O)C1O[Si](C)(C)C	3063.1	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,3TMS,isomer #2	C[Si](C)(C)OCC(OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)C(O)C1=CC=C(O)C=C1	3014.1	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,3TMS,isomer #20	C[Si](C)(C)OCC1OC(OC(CO)C(O)C2=CC=C(O[Si](C)(C)C)C=C2)C(O[Si](C)(C)C)C(O)C1O	3044.1	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,3TMS,isomer #21	C[Si](C)(C)OCC1OC(OC(CO)C(O)C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O[Si](C)(C)C)C1O	3022.3	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,3TMS,isomer #22	C[Si](C)(C)OCC1OC(OC(CO)C(O)C2=CC=C(O[Si](C)(C)C)C=C2)C(O)C(O)C1O[Si](C)(C)C	3041.4	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,3TMS,isomer #23	C[Si](C)(C)OCC1OC(OC(CO)C(O)C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3015.0	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,3TMS,isomer #24	C[Si](C)(C)OCC1OC(OC(CO)C(O)C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3027.5	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,3TMS,isomer #25	C[Si](C)(C)OCC1OC(OC(CO)C(O)C2=CC=C(O)C=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3017.4	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,3TMS,isomer #26	C[Si](C)(C)OC1=CC=C(C(O[Si](C)(C)C)C(CO)OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)C=C1	3042.6	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,3TMS,isomer #27	C[Si](C)(C)OC(C1=CC=C(O)C=C1)C(CO)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3047.0	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,3TMS,isomer #28	C[Si](C)(C)OC(C1=CC=C(O)C=C1)C(CO)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3054.4	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,3TMS,isomer #29	C[Si](C)(C)OC1=CC=C(C(O)C(CO)OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1	3040.9	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,3TMS,isomer #3	C[Si](C)(C)OCC(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)C(O)C1=CC=C(O)C=C1	3053.1	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,3TMS,isomer #30	C[Si](C)(C)OC1=CC=C(C(O)C(CO)OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1	3037.5	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,3TMS,isomer #31	C[Si](C)(C)OC1C(CO)OC(OC(CO)C(O)C2=CC=C(O)C=C2)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3031.9	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,3TMS,isomer #32	C[Si](C)(C)OC1=CC=C(C(O[Si](C)(C)C)C(CO)OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)C=C1	3006.8	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,3TMS,isomer #33	C[Si](C)(C)OC(C1=CC=C(O)C=C1)C(CO)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3055.6	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,3TMS,isomer #34	C[Si](C)(C)OC1=CC=C(C(O)C(CO)OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	3053.0	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,3TMS,isomer #35	C[Si](C)(C)OC1=CC=C(C(O[Si](C)(C)C)C(CO)OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)C=C1	3031.4	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,3TMS,isomer #4	C[Si](C)(C)OCC(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C(O[Si](C)(C)C)C1=CC=C(O)C=C1	3078.1	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,3TMS,isomer #5	C[Si](C)(C)OCC(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C(O)C1=CC=C(O[Si](C)(C)C)C=C1	3069.0	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,3TMS,isomer #6	C[Si](C)(C)OCC(OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C(O)C1=CC=C(O)C=C1	3032.4	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,3TMS,isomer #7	C[Si](C)(C)OCC(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C(O)C1=CC=C(O)C=C1	3039.8	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,3TMS,isomer #8	C[Si](C)(C)OCC(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C(O[Si](C)(C)C)C1=CC=C(O)C=C1	3076.1	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,3TMS,isomer #9	C[Si](C)(C)OCC(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C(O)C1=CC=C(O[Si](C)(C)C)C=C1	3056.7	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,4TMS,isomer #1	C[Si](C)(C)OCC(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C(O)C1=CC=C(O)C=C1	2963.9	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,4TMS,isomer #10	C[Si](C)(C)OCC(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O)C(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1	2960.6	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,4TMS,isomer #11	C[Si](C)(C)OCC(OC1OC(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	2980.7	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,4TMS,isomer #12	C[Si](C)(C)OCC(OC1OC(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	2983.1	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,4TMS,isomer #13	C[Si](C)(C)OCC(OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C(O)C1=CC=C(O[Si](C)(C)C)C=C1	2997.9	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,4TMS,isomer #14	C[Si](C)(C)OCC(OC1OC(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	3010.4	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,4TMS,isomer #15	C[Si](C)(C)OCC(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C(O)C1=CC=C(O[Si](C)(C)C)C=C1	3009.7	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,4TMS,isomer #16	C[Si](C)(C)OCC(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1	2975.0	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,4TMS,isomer #17	C[Si](C)(C)OCC(OC1OC(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	2978.3	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,4TMS,isomer #18	C[Si](C)(C)OCC(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(O)C1=CC=C(O[Si](C)(C)C)C=C1	3001.9	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,4TMS,isomer #19	C[Si](C)(C)OCC(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1	2941.7	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,4TMS,isomer #2	C[Si](C)(C)OCC(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C(O)C1=CC=C(O)C=C1	2979.4	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,4TMS,isomer #20	C[Si](C)(C)OCC(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1	2967.0	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,4TMS,isomer #21	C[Si](C)(C)OCC1OC(OC(CO)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	2969.2	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,4TMS,isomer #22	C[Si](C)(C)OCC1OC(OC(CO)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	2944.7	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,4TMS,isomer #23	C[Si](C)(C)OCC1OC(OC(CO)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	2975.3	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,4TMS,isomer #24	C[Si](C)(C)OCC1OC(OC(CO)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	2976.9	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,4TMS,isomer #25	C[Si](C)(C)OCC1OC(OC(CO)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	2994.6	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,4TMS,isomer #26	C[Si](C)(C)OCC1OC(OC(CO)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	2987.2	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,4TMS,isomer #27	C[Si](C)(C)OCC1OC(OC(CO)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	2989.3	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,4TMS,isomer #28	C[Si](C)(C)OCC1OC(OC(CO)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	2999.2	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,4TMS,isomer #29	C[Si](C)(C)OCC1OC(OC(CO)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	2995.3	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,4TMS,isomer #3	C[Si](C)(C)OCC(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)C(O[Si](C)(C)C)C1=CC=C(O)C=C1	3000.9	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,4TMS,isomer #30	C[Si](C)(C)OCC1OC(OC(CO)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	2973.5	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,4TMS,isomer #31	C[Si](C)(C)OC1=CC=C(C(O[Si](C)(C)C)C(CO)OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1	2970.0	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,4TMS,isomer #32	C[Si](C)(C)OC1=CC=C(C(O[Si](C)(C)C)C(CO)OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1	2981.8	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,4TMS,isomer #33	C[Si](C)(C)OC(C1=CC=C(O)C=C1)C(CO)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3000.2	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,4TMS,isomer #34	C[Si](C)(C)OC1=CC=C(C(O)C(CO)OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	3011.2	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,4TMS,isomer #35	C[Si](C)(C)OC1=CC=C(C(O[Si](C)(C)C)C(CO)OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	2968.8	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,4TMS,isomer #4	C[Si](C)(C)OCC(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)C(O)C1=CC=C(O[Si](C)(C)C)C=C1	3000.4	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,4TMS,isomer #5	C[Si](C)(C)OCC(OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(O)C1=CC=C(O)C=C1	2956.1	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,4TMS,isomer #6	C[Si](C)(C)OCC(OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)C(O[Si](C)(C)C)C1=CC=C(O)C=C1	2939.8	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,4TMS,isomer #7	C[Si](C)(C)OCC(OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)C(O)C1=CC=C(O[Si](C)(C)C)C=C1	2978.0	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,4TMS,isomer #8	C[Si](C)(C)OCC(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C1=CC=C(O)C=C1	3000.3	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,4TMS,isomer #9	C[Si](C)(C)OCC(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)C(O)C1=CC=C(O[Si](C)(C)C)C=C1	2997.4	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,5TMS,isomer #1	C[Si](C)(C)OCC(OC1OC(CO[Si](C)(C)C)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	2938.8	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,5TMS,isomer #10	C[Si](C)(C)OCC(OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1	2923.5	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,5TMS,isomer #11	C[Si](C)(C)OCC(OC1OC(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	2924.6	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,5TMS,isomer #12	C[Si](C)(C)OCC(OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(O)C1=CC=C(O[Si](C)(C)C)C=C1	2948.3	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,5TMS,isomer #13	C[Si](C)(C)OCC(OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1	2914.5	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,5TMS,isomer #14	C[Si](C)(C)OCC(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1	2934.8	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,5TMS,isomer #15	C[Si](C)(C)OCC(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1	2905.2	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,5TMS,isomer #16	C[Si](C)(C)OCC1OC(OC(CO)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	2916.3	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,5TMS,isomer #17	C[Si](C)(C)OCC1OC(OC(CO)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	2932.3	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,5TMS,isomer #18	C[Si](C)(C)OCC1OC(OC(CO)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	2921.7	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,5TMS,isomer #19	C[Si](C)(C)OCC1OC(OC(CO)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	2945.5	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,5TMS,isomer #2	C[Si](C)(C)OCC(OC1OC(CO[Si](C)(C)C)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	2912.4	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,5TMS,isomer #20	C[Si](C)(C)OCC1OC(OC(CO)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	2956.2	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,5TMS,isomer #21	C[Si](C)(C)OC1=CC=C(C(O[Si](C)(C)C)C(CO)OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1	2920.5	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,5TMS,isomer #3	C[Si](C)(C)OCC(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C(O)C1=CC=C(O[Si](C)(C)C)C=C1	2954.9	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,5TMS,isomer #4	C[Si](C)(C)OCC(OC1OC(CO[Si](C)(C)C)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	2921.2	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,5TMS,isomer #5	C[Si](C)(C)OCC(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C(O)C1=CC=C(O[Si](C)(C)C)C=C1	2964.0	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,5TMS,isomer #6	C[Si](C)(C)OCC(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O)C(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1	2930.7	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,5TMS,isomer #7	C[Si](C)(C)OCC(OC1OC(CO[Si](C)(C)C)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	2902.1	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,5TMS,isomer #8	C[Si](C)(C)OCC(OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(O)C1=CC=C(O[Si](C)(C)C)C=C1	2946.6	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,5TMS,isomer #9	C[Si](C)(C)OCC(OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O)C(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1	2902.0	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,6TMS,isomer #1	C[Si](C)(C)OCC(OC1OC(CO[Si](C)(C)C)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	2845.6	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,6TMS,isomer #2	C[Si](C)(C)OCC(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(O)C1=CC=C(O[Si](C)(C)C)C=C1	2888.7	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,6TMS,isomer #3	C[Si](C)(C)OCC(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1	2890.0	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,6TMS,isomer #4	C[Si](C)(C)OCC(OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1	2888.4	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,6TMS,isomer #5	C[Si](C)(C)OCC(OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1	2884.6	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,6TMS,isomer #6	C[Si](C)(C)OCC(OC1OC(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[Si](C)(C)C)C=C1	2867.8	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,6TMS,isomer #7	C[Si](C)(C)OCC1OC(OC(CO)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	2872.3	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,7TMS,isomer #1	C[Si](C)(C)OCC(OC1OC(CO[Si](C)(C)C)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[Si](C)(C)C)C=C1	2866.4	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(OC1OC(CO)C(O)C(O)C1O)C(O)C1=CC=C(O)C=C1	3439.6	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC(CO)C(O)C2=CC=C(O)C=C2)C(O)C(O)C1O	3406.7	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC(CO)C(O)C2=CC=C(O)C=C2)C(O)C1O	3426.6	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC(CO)C(O)C2=CC=C(O)C=C2)C1O	3411.4	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(OC(CO)C(O)C2=CC=C(O)C=C2)OC(CO)C(O)C1O	3420.1	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(C1=CC=C(O)C=C1)C(CO)OC1OC(CO)C(O)C(O)C1O	3455.4	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(C(O)C(CO)OC2OC(CO)C(O)C(O)C2O)C=C1	3447.7	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)C(O)C1=CC=C(O)C=C1	3557.9	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC1OC(OC(CO)C(O)C2=CC=C(O)C=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3524.1	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCC1OC(OC(CO)C(O)C2=CC=C(O)C=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3540.4	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(C1=CC=C(O)C=C1)C(CO)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3595.5	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC=C(C(O)C(CO)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1	3620.1	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC(CO)C(O)C2=CC=C(O)C=C2)C(O[Si](C)(C)C(C)(C)C)C1O	3541.1	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC(CO)C(O)C2=CC=C(O)C=C2)C(O)C1O[Si](C)(C)C(C)(C)C	3541.6	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC(C1=CC=C(O)C=C1)C(CO)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3558.6	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC=C(C(O)C(CO)OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	3601.7	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1C(OC(CO)C(O)C2=CC=C(O)C=C2)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	3555.0	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(C1=CC=C(O)C=C1)C(CO)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3575.4	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C(O)C1=CC=C(O)C=C1	3580.3	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC=C(C(O)C(CO)OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	3597.2	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC1=CC=C(C(O[Si](C)(C)C(C)(C)C)C(CO)OC2OC(CO)C(O)C(O)C2O)C=C1	3624.4	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C(O)C1=CC=C(O)C=C1	3560.0	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C(O)C1=CC=C(O)C=C1	3568.2	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC(OC1OC(CO)C(O)C(O)C1O)C(O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C=C1	3629.7	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC(OC1OC(CO)C(O)C(O)C1O)C(O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	3647.5	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(OC(CO)C(O[Si](C)(C)C(C)(C)C)C2=CC=C(O)C=C2)C(O)C(O)C1O	3585.9	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(OC(CO)C(O)C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(O)C(O)C1O	3594.4	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC1OC(OC(CO)C(O)C2=CC=C(O)C=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3535.4	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C(O)C1=CC=C(O)C=C1	3661.2	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC(OC1OC(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	3653.8	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCC(OC1OC(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	3682.9	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OCC(OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C(O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	3789.1	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OCC(OC1OC(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	3682.0	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OCC(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C(O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	3756.5	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OCC(OC1OC(CO)C(O)C(O)C1O)C(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	3792.5	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OCC1OC(OC(CO)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	3732.5	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OCC1OC(OC(CO)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	3658.3	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OCC1OC(OC(CO)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	3659.5	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OCC1OC(OC(CO)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	3680.5	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C(O)C1=CC=C(O)C=C1	3646.4	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OCC1OC(OC(CO)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	3724.2	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OCC1OC(OC(CO)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	3752.4	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OCC1OC(OC(CO)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	3741.9	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OCC1OC(OC(CO)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	3629.5	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OCC1OC(OC(CO)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	3629.0	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OCC1OC(OC(CO)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	3631.8	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-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(CO)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1	3755.4	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,3TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC(C1=CC=C(O)C=C1)C(CO)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3658.5	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,3TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC(C1=CC=C(O)C=C1)C(CO)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3657.4	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,3TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC1=CC=C(C(O)C(CO)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	3755.1	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C(O)C1=CC=C(O)C=C1	3640.9	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,3TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC1=CC=C(C(O)C(CO)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	3737.6	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,3TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC(CO)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	3637.5	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,3TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OC1=CC=C(C(O[Si](C)(C)C(C)(C)C)C(CO)OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	3750.0	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,3TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC(C1=CC=C(O)C=C1)C(CO)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3661.9	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,3TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC1=CC=C(C(O)C(CO)OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1	3758.0	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,3TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC1=CC=C(C(O[Si](C)(C)C(C)(C)C)C(CO)OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	3728.2	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)C(O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C=C1	3711.9	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)C(O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	3751.7	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC(OC1OC(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	3646.6	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC(OC1OC(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	3640.0	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC(OC1OC(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	3703.8	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C(O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	3785.3	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)C(O)C1=CC=C(O)C=C1	3773.3	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O)C(O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	3865.2	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCC(OC1OC(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	3761.1	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OCC(OC1OC(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	3799.3	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OCC(OC1OC(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[Si](C)(C)C(C)(C)C)C=C1	3913.9	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OCC(OC1OC(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	3801.7	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OCC(OC1OC(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[Si](C)(C)C(C)(C)C)C=C1	3910.2	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OCC(OC1OC(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[Si](C)(C)C(C)(C)C)C=C1	3893.7	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OCC(OC1OC(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	3802.3	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OCC(OC1OC(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[Si](C)(C)C(C)(C)C)C=C1	3921.9	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,4TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OCC(OC1OC(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[Si](C)(C)C(C)(C)C)C=C1	3902.1	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)C(O)C1=CC=C(O)C=C1	3778.6	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,4TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OCC(OC1OC(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[Si](C)(C)C(C)(C)C)C=C1	3874.8	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,4TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OCC1OC(OC(CO)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	3845.2	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,4TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OCC1OC(OC(CO)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	3883.5	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,4TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OCC1OC(OC(CO)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	3869.5	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,4TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OCC1OC(OC(CO)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	3792.9	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,4TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OCC1OC(OC(CO)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	3795.6	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,4TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OCC1OC(OC(CO)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	3797.5	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,4TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OCC1OC(OC(CO)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	3906.5	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,4TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OCC1OC(OC(CO)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	3901.3	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,4TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OCC1OC(OC(CO)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	3911.9	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(OC1OC(CO[Si](C)(C)C(C)(C)C)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	3803.0	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,4TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OCC1OC(OC(CO)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	3778.5	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-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(CO)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1	3881.2	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-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(CO)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1	3882.3	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,4TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC(C1=CC=C(O)C=C1)C(CO)OC1OC(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	3772.9	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,4TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC1=CC=C(C(O)C(CO)OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1	3899.6	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,4TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC1=CC=C(C(O[Si](C)(C)C(C)(C)C)C(CO)OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1	3889.7	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C(O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	3903.6	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C(O)C1=CC=C(O)C=C1	3767.6	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC(OC1OC(CO[Si](C)(C)C(C)(C)C)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	3800.5	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C(O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	3923.0	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC(OC1OC(CO[Si](C)(C)C(C)(C)C)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	3780.3	Semi standard non polar	33892256
(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC(OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C(O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	3884.6	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 2-O-beta-D-glucopyranoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-3912000000-9d03f464b1326e0c25a7	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside GC-MS (4 TMS) - 70eV, Positive	splash10-00di-1921024000-6a0bec6130a85c07584b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside GC-MS (TBDMS_3_17) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside GC-MS (TBDMS_4_8) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside GC-MS (TBDMS_4_21) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside GC-MS (TBDMS_4_24) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside GC-MS (TBDMS_4_25) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside GC-MS ("(1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside,3TBDMS,#17" TMS) - 70eV, Positive	Not Available	2021-10-14	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 2-O-beta-D-glucopyranoside 10V, Positive-QTOF	splash10-00n1-0904000000-1315c78b7e7919b3d3c9	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 2-O-beta-D-glucopyranoside 20V, Positive-QTOF	splash10-014r-0900000000-0ae40274ca6aec310095	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 2-O-beta-D-glucopyranoside 40V, Positive-QTOF	splash10-096r-7900000000-a41cd9c851ab7fbef574	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 2-O-beta-D-glucopyranoside 10V, Negative-QTOF	splash10-00nb-1904000000-ac05bf0d23c8165acaf4	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 2-O-beta-D-glucopyranoside 20V, Negative-QTOF	splash10-02c6-4901000000-c69cefd4063c0071ab4e	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 2-O-beta-D-glucopyranoside 40V, Negative-QTOF	splash10-0bu3-8900000000-77265f60434cc59bd7d6	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 2-O-beta-D-glucopyranoside 10V, Negative-QTOF	splash10-0002-0409000000-4842b55c8713a2f81160	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside 20V, Negative-QTOF	splash10-07dk-3901000000-8fe9ab2030d7a2089901	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside 40V, Negative-QTOF	splash10-0zfu-8900000000-683f867978b230575559	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside 10V, Positive-QTOF	splash10-014i-0901000000-1a0f477d3f6fb72d483e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside 20V, Positive-QTOF	splash10-014i-1900000000-ba427443203163e73186	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside 40V, Positive-QTOF	splash10-0002-9600000000-13469c8a3696c6bfce2e	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	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

FDB020389

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

75614524

PDB ID

Not Available

ChEBI ID

175371

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 (1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside (HMDB0040601)

MOL for HMDB0040601 ((1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside)

3D MOL for HMDB0040601 ((1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside)

3D SDF for HMDB0040601 ((1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside)

3D-SDF for HMDB0040601 ((1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside)

PDB for HMDB0040601 ((1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside)

3D PDB for HMDB0040601 ((1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside)

SMILES for HMDB0040601 ((1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside)

INCHI for HMDB0040601 ((1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside)

Structure for HMDB0040601 ((1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside)

3D Structure for HMDB0040601 ((1xi,2xi)-1-(4-Hydroxyphenyl)-1,2,3-propanetriol 2-O-beta-D-glucopyranoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra