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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2017-09-13 16:08:59 UTC

Update Date

2021-09-14 15:37:02 UTC

HMDB ID

HMDB0127743

Secondary Accession Numbers

None

Metabolite Identification

Common Name

6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Description

6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid belongs to the class of organic compounds known as saccharolipids. Saccharolipids are compounds in which fatty acids are linked directly to a sugar backbone, forming structures that are compatible with membrane bilayers. In the saccharolipids, a sugar substitutes for the glycerol backbone that is present in glycerolipids and glycerophospholipids. The most familiar saccharolipids contain an acylated glucosamine. In contrast to others glycolipids, the fatty acid is not glycosidically linked to the sugar moiety. 6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv1652308201919192D          

 28 29  0  0  0  0            999 V2000
    1.5995    2.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8630    2.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4431    1.9671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2902    2.1954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2698    1.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5571    2.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2754    3.0384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1181    2.8011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7116    3.1114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6225    1.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0347    1.8795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4242    1.6816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3902    0.6953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3836    1.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0981    1.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0981    0.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3836    0.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6691    0.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6691    1.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3836    2.5932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8125    0.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5270    0.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2414    0.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9559    0.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5270    1.3557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6705    0.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3848    0.5307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6704   -0.7067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  1  9  1  0  0  0  0
  5 10  1  0  0  0  0
  3 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 11  1  0  0  0  0
 14 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END

HMDB0127743
     RDKit          3D
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-car...
 50 51  0  0  0  0  0  0  0  0999 V2000
    7.6157    2.4175   -0.6744 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8727    1.3949   -0.8854 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5200    0.2058   -1.0242 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4370    1.5877   -0.9594 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5801    0.3780   -0.7179 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7400   -0.1748    0.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0435   -0.5646    0.8829 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8254   -1.3302    0.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3829   -1.0021    0.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6808   -0.5372    1.9557 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3446   -0.2292    1.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4054   -0.3628    0.7131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7371   -0.0334    0.7345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7262   -0.0379   -0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3165    1.2502   -0.1434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4079    1.4164   -0.9378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3207    2.3716   -0.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0273    2.8524    0.9184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5194    2.7225   -0.7807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1693    0.1550   -1.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4927   -0.5076   -2.2792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1593   -0.6828   -0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6800    0.0471    1.0736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7436   -1.1009    0.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6100   -1.3495    1.6228 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3066   -0.8254   -0.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3619   -0.9856   -1.5724 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6628   -1.1383   -0.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2416   -0.5357   -1.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1609    2.1048   -1.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1708    2.3476   -0.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9228   -0.3835   -1.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5092    0.6169   -0.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5487    0.6718    1.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1793   -0.9385    1.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1171   -2.2033    0.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0681   -1.6373    2.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2594   -0.4307    2.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1916    0.1384    2.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4629   -0.2966   -1.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1121    1.8830   -1.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3994    2.3333   -0.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2220    0.3836   -1.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0836   -0.6943   -3.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8104   -1.5650   -0.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9520   -0.6419    1.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5372   -2.0665   -0.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0477   -2.1973    1.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1130   -1.3223   -2.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1934   -1.5034   -1.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 16 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 12 26  1  0
 26 27  1  0
 26 28  2  0
 28  9  1  0
 24 14  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
 10 38  1  0
 11 39  1  0
 14 40  1  0
 16 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
 27 49  1  0
 28 50  1  0
M  END


  Mrv1652308201919192D          

 28 29  0  0  0  0            999 V2000
    1.5995    2.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8630    2.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4431    1.9671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2902    2.1954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2698    1.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5571    2.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2754    3.0384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1181    2.8011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7116    3.1114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6225    1.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0347    1.8795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4242    1.6816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3902    0.6953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3836    1.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0981    1.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0981    0.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3836    0.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6691    0.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6691    1.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3836    2.5932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8125    0.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5270    0.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2414    0.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9559    0.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5270    1.3557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6705    0.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3848    0.5307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6704   -0.7067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  1  9  1  0  0  0  0
  5 10  1  0  0  0  0
  3 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 11  1  0  0  0  0
 14 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0127743

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(CCC(O)=O)CC1=CC=C(OC2OC(C(O)C(O)C2O)C(O)=O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H22O11/c18-8(2-4-11(20)21)5-7-1-3-10(9(19)6-7)27-17-14(24)12(22)13(23)15(28-17)16(25)26/h1,3,6,8,12-15,17-19,22-24H,2,4-5H2,(H,20,21)(H,25,26)

> <INCHI_KEY>
LLKUARGHNZMSRT-UHFFFAOYSA-N

> <FORMULA>
C17H22O11

> <MOLECULAR_WEIGHT>
402.352

> <EXACT_MASS>
402.116211528

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
38.398857137184024

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.45

> <JCHEM_LOGP>
-0.996942625333333

> <ALOGPS_LOGS>
-1.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.9418317166874854

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.018325006282751

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7413075503390587

> <JCHEM_POLAR_SURFACE_AREA>
194.20999999999998

> <JCHEM_REFRACTIVITY>
88.81169999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.85e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0127743
     RDKit          3D
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-car...
 50 51  0  0  0  0  0  0  0  0999 V2000
    7.6157    2.4175   -0.6744 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8727    1.3949   -0.8854 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5200    0.2058   -1.0242 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4370    1.5877   -0.9594 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5801    0.3780   -0.7179 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7400   -0.1748    0.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0435   -0.5646    0.8829 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8254   -1.3302    0.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3829   -1.0021    0.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6808   -0.5372    1.9557 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3446   -0.2292    1.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4054   -0.3628    0.7131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7371   -0.0334    0.7345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7262   -0.0379   -0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3165    1.2502   -0.1434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4079    1.4164   -0.9378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3207    2.3716   -0.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0273    2.8524    0.9184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5194    2.7225   -0.7807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1693    0.1550   -1.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4927   -0.5076   -2.2792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1593   -0.6828   -0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6800    0.0471    1.0736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7436   -1.1009    0.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6100   -1.3495    1.6228 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3066   -0.8254   -0.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3619   -0.9856   -1.5724 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6628   -1.1383   -0.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2416   -0.5357   -1.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1609    2.1048   -1.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1708    2.3476   -0.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9228   -0.3835   -1.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5092    0.6169   -0.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5487    0.6718    1.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1793   -0.9385    1.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1171   -2.2033    0.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0681   -1.6373    2.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2594   -0.4307    2.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1916    0.1384    2.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4629   -0.2966   -1.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1121    1.8830   -1.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3994    2.3333   -0.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2220    0.3836   -1.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0836   -0.6943   -3.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8104   -1.5650   -0.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9520   -0.6419    1.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5372   -2.0665   -0.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0477   -2.1973    1.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1130   -1.3223   -2.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1934   -1.5034   -1.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 16 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 12 26  1  0
 26 27  1  0
 26 28  2  0
 28  9  1  0
 24 14  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
 10 38  1  0
 11 39  1  0
 14 40  1  0
 16 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
 27 49  1  0
 28 50  1  0
M  END

HEADER    PROTEIN                                 20-AUG-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-AUG-19         0                                  
HETATM    1  C   UNK     0       2.986   4.662   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.611   5.336   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.827   3.672   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.408   4.098   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.237   3.466   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.773   5.212   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.514   5.672   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       5.820   5.229   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       3.195   5.808   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.895   2.776   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.065   3.508   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       6.392   3.139   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       4.462   1.298   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.583   3.301   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.916   2.531   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.916   0.991   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.583   0.221   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.249   0.991   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.249   2.531   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.583   4.841   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -5.250   0.221   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.584   0.991   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -7.917   0.221   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -9.251   0.991   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -6.584   2.531   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0     -10.585   0.221   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0     -11.918   0.991   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0     -10.585  -1.319   0.000  0.00  0.00           O+0
CONECT    1    2    6    9                                                  
CONECT    2    1    3    7                                                  
CONECT    3    2    4   11                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    1    5    8                                                  
CONECT    7    2                                                            
CONECT    8    6                                                            
CONECT    9    1                                                            
CONECT   10    5   12   13                                                  
CONECT   11    3   19                                                       
CONECT   12   10                                                            
CONECT   13   10                                                            
CONECT   14   15   19   20                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   14   18   11                                                  
CONECT   20   14                                                            
CONECT   21   16   22                                                       
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23   26                                                       
CONECT   25   22                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   58    0
END

COMPND    HMDB0127743
HETATM    1  O1  UNL     1       7.616   2.418  -0.674  1.00  0.00           O  
HETATM    2  C1  UNL     1       6.873   1.395  -0.885  1.00  0.00           C  
HETATM    3  O2  UNL     1       7.520   0.206  -1.024  1.00  0.00           O  
HETATM    4  C2  UNL     1       5.437   1.588  -0.959  1.00  0.00           C  
HETATM    5  C3  UNL     1       4.580   0.378  -0.718  1.00  0.00           C  
HETATM    6  C4  UNL     1       4.740  -0.175   0.643  1.00  0.00           C  
HETATM    7  O3  UNL     1       6.044  -0.565   0.883  1.00  0.00           O  
HETATM    8  C5  UNL     1       3.825  -1.330   0.954  1.00  0.00           C  
HETATM    9  C6  UNL     1       2.383  -1.002   0.857  1.00  0.00           C  
HETATM   10  C7  UNL     1       1.681  -0.537   1.956  1.00  0.00           C  
HETATM   11  C8  UNL     1       0.345  -0.229   1.892  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.405  -0.363   0.713  1.00  0.00           C  
HETATM   13  O4  UNL     1      -1.737  -0.033   0.734  1.00  0.00           O  
HETATM   14  C10 UNL     1      -2.726  -0.038  -0.208  1.00  0.00           C  
HETATM   15  O5  UNL     1      -3.316   1.250  -0.143  1.00  0.00           O  
HETATM   16  C11 UNL     1      -4.408   1.416  -0.938  1.00  0.00           C  
HETATM   17  C12 UNL     1      -5.321   2.372  -0.200  1.00  0.00           C  
HETATM   18  O6  UNL     1      -5.027   2.852   0.918  1.00  0.00           O  
HETATM   19  O7  UNL     1      -6.519   2.723  -0.781  1.00  0.00           O  
HETATM   20  C13 UNL     1      -5.169   0.155  -1.267  1.00  0.00           C  
HETATM   21  O8  UNL     1      -4.493  -0.508  -2.279  1.00  0.00           O  
HETATM   22  C14 UNL     1      -5.159  -0.683  -0.009  1.00  0.00           C  
HETATM   23  O9  UNL     1      -5.680   0.047   1.074  1.00  0.00           O  
HETATM   24  C15 UNL     1      -3.744  -1.101   0.259  1.00  0.00           C  
HETATM   25  O10 UNL     1      -3.610  -1.349   1.623  1.00  0.00           O  
HETATM   26  C16 UNL     1       0.307  -0.825  -0.368  1.00  0.00           C  
HETATM   27  O11 UNL     1      -0.362  -0.986  -1.572  1.00  0.00           O  
HETATM   28  C17 UNL     1       1.663  -1.138  -0.305  1.00  0.00           C  
HETATM   29  H1  UNL     1       7.242  -0.536  -1.626  1.00  0.00           H  
HETATM   30  H2  UNL     1       5.161   2.105  -1.909  1.00  0.00           H  
HETATM   31  H3  UNL     1       5.171   2.348  -0.159  1.00  0.00           H  
HETATM   32  H4  UNL     1       4.923  -0.383  -1.485  1.00  0.00           H  
HETATM   33  H5  UNL     1       3.509   0.617  -0.925  1.00  0.00           H  
HETATM   34  H6  UNL     1       4.549   0.672   1.374  1.00  0.00           H  
HETATM   35  H7  UNL     1       6.179  -0.939   1.790  1.00  0.00           H  
HETATM   36  H8  UNL     1       4.117  -2.203   0.335  1.00  0.00           H  
HETATM   37  H9  UNL     1       4.068  -1.637   2.015  1.00  0.00           H  
HETATM   38  H10 UNL     1       2.259  -0.431   2.878  1.00  0.00           H  
HETATM   39  H11 UNL     1      -0.192   0.138   2.777  1.00  0.00           H  
HETATM   40  H12 UNL     1      -2.463  -0.297  -1.235  1.00  0.00           H  
HETATM   41  H13 UNL     1      -4.112   1.883  -1.906  1.00  0.00           H  
HETATM   42  H14 UNL     1      -7.399   2.333  -0.459  1.00  0.00           H  
HETATM   43  H15 UNL     1      -6.222   0.384  -1.539  1.00  0.00           H  
HETATM   44  H16 UNL     1      -5.084  -0.694  -3.032  1.00  0.00           H  
HETATM   45  H17 UNL     1      -5.810  -1.565  -0.191  1.00  0.00           H  
HETATM   46  H18 UNL     1      -5.952  -0.642   1.737  1.00  0.00           H  
HETATM   47  H19 UNL     1      -3.537  -2.067  -0.255  1.00  0.00           H  
HETATM   48  H20 UNL     1      -4.048  -2.197   1.831  1.00  0.00           H  
HETATM   49  H21 UNL     1       0.113  -1.322  -2.399  1.00  0.00           H  
HETATM   50  H22 UNL     1       2.193  -1.503  -1.186  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   29
CONECT    4    5   30   31
CONECT    5    6   32   33
CONECT    6    7    8   34
CONECT    7   35
CONECT    8    9   36   37
CONECT    9   10   10   28
CONECT   10   11   38
CONECT   11   12   12   39
CONECT   12   13   26
CONECT   13   14
CONECT   14   15   24   40
CONECT   15   16
CONECT   16   17   20   41
CONECT   17   18   18   19
CONECT   19   42
CONECT   20   21   22   43
CONECT   21   44
CONECT   22   23   24   45
CONECT   23   46
CONECT   24   25   47
CONECT   25   48
CONECT   26   27   28   28
CONECT   27   49
CONECT   28   50
END

HMDB0127743
     RDKit          3D
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-car...
 50 51  0  0  0  0  0  0  0  0999 V2000
    7.6157    2.4175   -0.6744 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8727    1.3949   -0.8854 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5200    0.2058   -1.0242 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4370    1.5877   -0.9594 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5801    0.3780   -0.7179 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7400   -0.1748    0.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0435   -0.5646    0.8829 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8254   -1.3302    0.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3829   -1.0021    0.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6808   -0.5372    1.9557 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3446   -0.2292    1.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4054   -0.3628    0.7131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7371   -0.0334    0.7345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7262   -0.0379   -0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3165    1.2502   -0.1434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4079    1.4164   -0.9378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3207    2.3716   -0.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0273    2.8524    0.9184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5194    2.7225   -0.7807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1693    0.1550   -1.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4927   -0.5076   -2.2792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1593   -0.6828   -0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6800    0.0471    1.0736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7436   -1.1009    0.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6100   -1.3495    1.6228 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3066   -0.8254   -0.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3619   -0.9856   -1.5724 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6628   -1.1383   -0.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2416   -0.5357   -1.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1609    2.1048   -1.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1708    2.3476   -0.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9228   -0.3835   -1.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5092    0.6169   -0.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5487    0.6718    1.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1793   -0.9385    1.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1171   -2.2033    0.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0681   -1.6373    2.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2594   -0.4307    2.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1916    0.1384    2.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4629   -0.2966   -1.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1121    1.8830   -1.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3994    2.3333   -0.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2220    0.3836   -1.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0836   -0.6943   -3.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8104   -1.5650   -0.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9520   -0.6419    1.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5372   -2.0665   -0.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0477   -2.1973    1.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1130   -1.3223   -2.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1934   -1.5034   -1.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 16 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 12 26  1  0
 26 27  1  0
 26 28  2  0
 28  9  1  0
 24 14  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
 10 38  1  0
 11 39  1  0
 14 40  1  0
 16 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
 27 49  1  0
 28 50  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
6-[4-(4-Carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylate	Generator
4-hydroxy-5-(3'-hydroxyphenyl)valeric acid-4'-glucuronide	HMDB
4-hydroxy-5-(3-hydroxyphenyl)valeric acid-4-glucuronide	HMDB
6-[4-(4-Carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid	HMDB

Chemical Formula

C₁₇H₂₂O₁₁

Average Molecular Weight

402.352

Monoisotopic Molecular Weight

402.116211528

IUPAC Name

6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC(CCC(O)=O)CC1=CC=C(OC2OC(C(O)C(O)C2O)C(O)=O)C(O)=C1

InChI Identifier

InChI=1S/C17H22O11/c18-8(2-4-11(20)21)5-7-1-3-10(9(19)6-7)27-17-14(24)12(22)13(23)15(28-17)16(25)26/h1,3,6,8,12-15,17-19,22-24H,2,4-5H2,(H,20,21)(H,25,26)

InChI Key

LLKUARGHNZMSRT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as saccharolipids. Saccharolipids are compounds in which fatty acids are linked directly to a sugar backbone, forming structures that are compatible with membrane bilayers. In the saccharolipids, a sugar substitutes for the glycerol backbone that is present in glycerolipids and glycerophospholipids. The most familiar saccharolipids contain an acylated glucosamine. In contrast to others glycolipids, the fatty acid is not glycosidically linked to the sugar moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Saccharolipids

Sub Class

Not Available

Direct Parent

Saccharolipids

Alternative Parents

Substituents

Saccharolipid
Phenolic glycoside
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Medium-chain hydroxy acid
Medium-chain fatty acid
Phenoxy compound
Phenol ether
Beta-hydroxy acid
Heterocyclic fatty acid
1-hydroxy-2-unsubstituted benzenoid
Hydroxy fatty acid
1-hydroxy-4-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Fatty acyl
Hydroxy acid
Fatty acid
Monosaccharide
Benzenoid
Pyran
Oxane
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Polyol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Organooxygen compound
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Urine (PMID: 32966057)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 32966057)

Source

Endogenous

Endogenous (HMDB: HMDB0127743)

Exogenous

Food

Cocoa and cocoa product

Cocoa and cocoa products (HMDB: HMDB0127743)

Tea

Tea products (HMDB: HMDB0127743)

Nut

Nuts (HMDB: HMDB0127743)

Beverage

Alcoholic beverage

Red wine (HMDB: HMDB0127743)

Fruit

Berries (HMDB: HMDB0127743)

Pome

Apple (HMDB: HMDB0127743)

Process

Not Available

Role

Not Available

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
logP	-0.45	ALOGPS
logP	-1	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	3.02	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	194.21 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	88.81 m³·mol⁻¹	ChemAxon
Polarizability	38.4 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	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]+	193.082	31661259
DarkChem	[M-H]-	189.666	31661259
DeepCCS	[M+H]+	191.009	30932474
DeepCCS	[M-H]-	188.651	30932474
DeepCCS	[M-2H]-	222.874	30932474
DeepCCS	[M+Na]+	198.592	30932474
AllCCS	[M+H]+	190.7	32859911
AllCCS	[M+H-H2O]+	188.3	32859911
AllCCS	[M+NH4]+	192.9	32859911
AllCCS	[M+Na]+	193.6	32859911
AllCCS	[M-H]-	188.3	32859911
AllCCS	[M+Na-2H]-	188.7	32859911
AllCCS	[M+HCOO]-	189.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid	OC(CCC(O)=O)CC1=CC=C(OC2OC(C(O)C(O)C2O)C(O)=O)C(O)=C1	5168.9	Standard polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid	OC(CCC(O)=O)CC1=CC=C(OC2OC(C(O)C(O)C2O)C(O)=O)C(O)=C1	3548.7	Standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid	OC(CCC(O)=O)CC1=CC=C(OC2OC(C(O)C(O)C2O)C(O)=O)C(O)=C1	3512.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,1TMS,isomer #1	C[Si](C)(C)OC(CCC(=O)O)CC1=CC=C(OC2OC(C(=O)O)C(O)C(O)C2O)C(O)=C1	3560.5	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,1TMS,isomer #2	C[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(OC2OC(C(=O)O)C(O)C(O)C2O)C(O)=C1	3533.0	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,1TMS,isomer #3	C[Si](C)(C)OC1C(C(=O)O)OC(OC2=CC=C(CC(O)CCC(=O)O)C=C2O)C(O)C1O	3544.2	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,1TMS,isomer #4	C[Si](C)(C)OC1C(O)C(OC2=CC=C(CC(O)CCC(=O)O)C=C2O)OC(C(=O)O)C1O	3544.4	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,1TMS,isomer #5	C[Si](C)(C)OC1C(OC2=CC=C(CC(O)CCC(=O)O)C=C2O)OC(C(=O)O)C(O)C1O	3565.9	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,1TMS,isomer #6	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(CC(O)CCC(=O)O)C=C2O)C(O)C(O)C1O	3545.6	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,1TMS,isomer #7	C[Si](C)(C)OC1=CC(CC(O)CCC(=O)O)=CC=C1OC1OC(C(=O)O)C(O)C(O)C1O	3572.9	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(CC1=CC=C(OC2OC(C(=O)O)C(O)C(O)C2O)C(O)=C1)O[Si](C)(C)C	3446.7	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #10	C[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(OC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C)C(O)=C1	3448.9	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #11	C[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(OC2OC(C(=O)O)C(O)C(O)C2O)C(O[Si](C)(C)C)=C1	3437.0	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #12	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(CC(O)CCC(=O)O)C=C2O)C(O)C(O)C1O[Si](C)(C)C	3501.0	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #13	C[Si](C)(C)OC1=CC(CC(O)CCC(=O)O)=CC=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O)C1O	3500.2	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #14	C[Si](C)(C)OC1C(OC2=CC=C(CC(O)CCC(=O)O)C=C2O)OC(C(=O)O)C(O[Si](C)(C)C)C1O	3509.7	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #15	C[Si](C)(C)OC1C(C(=O)O)OC(OC2=CC=C(CC(O)CCC(=O)O)C=C2O)C(O)C1O[Si](C)(C)C	3501.5	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #16	C[Si](C)(C)OC1C(OC2=CC=C(CC(O)CCC(=O)O)C=C2O)OC(C(=O)O)C(O)C1O[Si](C)(C)C	3532.5	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #17	C[Si](C)(C)OC1=CC(CC(O)CCC(=O)O)=CC=C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C)C1O	3482.8	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #18	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(CC(O)CCC(=O)O)C=C2O)C(O)C(O[Si](C)(C)C)C1O	3477.1	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #19	C[Si](C)(C)OC1=CC(CC(O)CCC(=O)O)=CC=C1OC1OC(C(=O)O)C(O)C(O)C1O[Si](C)(C)C	3519.8	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(CC(CCC(=O)O)O[Si](C)(C)C)C=C2O)C(O)C(O)C1O	3494.0	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #20	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(CC(O)CCC(=O)O)C=C2O)C(O[Si](C)(C)C)C(O)C1O	3513.6	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #21	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(CC(O)CCC(=O)O)C=C2O[Si](C)(C)C)C(O)C(O)C1O	3500.1	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #3	C[Si](C)(C)OC(CCC(=O)O)CC1=CC=C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O)C(O)=C1	3504.2	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #4	C[Si](C)(C)OC(CCC(=O)O)CC1=CC=C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O)C(O)=C1	3491.0	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #5	C[Si](C)(C)OC(CCC(=O)O)CC1=CC=C(OC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C)C(O)=C1	3521.3	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #6	C[Si](C)(C)OC1=CC(CC(CCC(=O)O)O[Si](C)(C)C)=CC=C1OC1OC(C(=O)O)C(O)C(O)C1O	3501.8	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #7	C[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O)C2O)C(O)=C1	3421.0	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #8	C[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O)C(O)=C1	3434.0	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #9	C[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O)C(O)=C1	3430.3	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(CC1=CC=C(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O)C2O)C(O)=C1)O[Si](C)(C)C	3319.4	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #10	C[Si](C)(C)OC(CCC(=O)O)CC1=CC=C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)=C1	3430.0	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #11	C[Si](C)(C)OC(CCC(=O)O)CC1=CC=C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)=C1	3447.8	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #12	C[Si](C)(C)OC1=CC(CC(CCC(=O)O)O[Si](C)(C)C)=CC=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O)C1O	3417.6	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #13	C[Si](C)(C)OC(CCC(=O)O)CC1=CC=C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)=C1	3453.0	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #14	C[Si](C)(C)OC1=CC(CC(CCC(=O)O)O[Si](C)(C)C)=CC=C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C)C1O	3387.6	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #15	C[Si](C)(C)OC1=CC(CC(CCC(=O)O)O[Si](C)(C)C)=CC=C1OC1OC(C(=O)O)C(O)C(O)C1O[Si](C)(C)C	3430.5	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #16	C[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C(O)=C1	3344.3	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #17	C[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C(O)=C1	3313.4	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #18	C[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C(O)=C1	3359.7	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #19	C[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O)C2O)C(O[Si](C)(C)C)=C1	3339.7	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)CCC(CC1=CC=C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O)C(O)=C1)O[Si](C)(C)C	3360.0	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #20	C[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)=C1	3380.0	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #21	C[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)=C1	3388.8	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #22	C[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)=C1	3349.2	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #23	C[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)=C1	3388.5	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #24	C[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)=C1	3320.4	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #25	C[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(OC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	3351.6	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #26	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(CC(O)CCC(=O)O)C=C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3436.6	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #27	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(CC(O)CCC(=O)O)C=C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3465.5	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #28	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(CC(O)CCC(=O)O)C=C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3435.6	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #29	C[Si](C)(C)OC1=CC(CC(O)CCC(=O)O)=CC=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3441.1	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)CCC(CC1=CC=C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O)C(O)=C1)O[Si](C)(C)C	3357.9	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #30	C[Si](C)(C)OC1=CC(CC(O)CCC(=O)O)=CC=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3462.5	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #31	C[Si](C)(C)OC1C(OC2=CC=C(CC(O)CCC(=O)O)C=C2O)OC(C(=O)O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3512.9	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #32	C[Si](C)(C)OC1=CC(CC(O)CCC(=O)O)=CC=C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3463.0	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #33	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(CC(O)CCC(=O)O)C=C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3463.9	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #34	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(CC(O)CCC(=O)O)C=C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3386.6	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #35	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(CC(O)CCC(=O)O)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3454.9	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #4	C[Si](C)(C)OC(=O)CCC(CC1=CC=C(OC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C)C(O)=C1)O[Si](C)(C)C	3359.4	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #5	C[Si](C)(C)OC(=O)CCC(CC1=CC=C(OC2OC(C(=O)O)C(O)C(O)C2O)C(O[Si](C)(C)C)=C1)O[Si](C)(C)C	3328.1	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #6	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(CC(CCC(=O)O)O[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O)C(O)C1O	3378.9	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #7	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(CC(CCC(=O)O)O[Si](C)(C)C)C=C2O)C(O[Si](C)(C)C)C(O)C1O	3425.4	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #8	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(CC(CCC(=O)O)O[Si](C)(C)C)C=C2O)C(O)C(O[Si](C)(C)C)C1O	3362.8	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #9	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(CC(CCC(=O)O)O[Si](C)(C)C)C=C2O)C(O)C(O)C1O[Si](C)(C)C	3410.7	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(CC1=CC=C(OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C(O)=C1)O[Si](C)(C)C	3271.4	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #10	C[Si](C)(C)OC(=O)CCC(CC1=CC=C(OC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)O[Si](C)(C)C	3293.1	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #11	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(CC(CCC(=O)O)O[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3358.7	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #12	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(CC(CCC(=O)O)O[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3288.3	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #13	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(CC(CCC(=O)O)O[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3333.6	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #14	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(CC(CCC(=O)O)O[Si](C)(C)C)C=C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3350.1	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #15	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(CC(CCC(=O)O)O[Si](C)(C)C)C=C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3357.1	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #16	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(CC(CCC(=O)O)O[Si](C)(C)C)C=C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3325.9	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #17	C[Si](C)(C)OC(CCC(=O)O)CC1=CC=C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)=C1	3391.9	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #18	C[Si](C)(C)OC1=CC(CC(CCC(=O)O)O[Si](C)(C)C)=CC=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3356.5	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #19	C[Si](C)(C)OC1=CC(CC(CCC(=O)O)O[Si](C)(C)C)=CC=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3378.2	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #2	C[Si](C)(C)OC(=O)CCC(CC1=CC=C(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C(O)=C1)O[Si](C)(C)C	3253.0	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #20	C[Si](C)(C)OC1=CC(CC(CCC(=O)O)O[Si](C)(C)C)=CC=C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3363.2	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #21	C[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)=C1	3302.8	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #22	C[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)=C1	3333.2	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #23	C[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)=C1	3298.3	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #24	C[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)=C1	3314.4	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #25	C[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)=C1	3258.6	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #26	C[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	3319.4	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #27	C[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)=C1	3353.2	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #28	C[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)=C1	3318.2	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #29	C[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	3332.0	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #3	C[Si](C)(C)OC(=O)CCC(CC1=CC=C(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C(O)=C1)O[Si](C)(C)C	3290.5	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #30	C[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	3318.8	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #31	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(CC(O)CCC(=O)O)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3416.8	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #32	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(CC(O)CCC(=O)O)C=C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3381.2	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #33	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(CC(O)CCC(=O)O)C=C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3422.5	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #34	C[Si](C)(C)OC1=CC(CC(O)CCC(=O)O)=CC=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3439.5	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #35	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(CC(O)CCC(=O)O)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3404.0	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #4	C[Si](C)(C)OC(=O)CCC(CC1=CC=C(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O)C2O)C(O[Si](C)(C)C)=C1)O[Si](C)(C)C	3256.5	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #5	C[Si](C)(C)OC(=O)CCC(CC1=CC=C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)=C1)O[Si](C)(C)C	3315.2	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #6	C[Si](C)(C)OC(=O)CCC(CC1=CC=C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)=C1)O[Si](C)(C)C	3326.8	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #7	C[Si](C)(C)OC(=O)CCC(CC1=CC=C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)=C1)O[Si](C)(C)C	3288.8	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #8	C[Si](C)(C)OC(=O)CCC(CC1=CC=C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)=C1)O[Si](C)(C)C	3314.6	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #9	C[Si](C)(C)OC(=O)CCC(CC1=CC=C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)=C1)O[Si](C)(C)C	3273.0	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(CC1=CC=C(OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)=C1)O[Si](C)(C)C	3252.7	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,5TMS,isomer #10	C[Si](C)(C)OC(=O)CCC(CC1=CC=C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)O[Si](C)(C)C	3285.9	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,5TMS,isomer #11	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(CC(CCC(=O)O)O[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3332.4	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,5TMS,isomer #12	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(CC(CCC(=O)O)O[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3344.1	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,5TMS,isomer #13	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(CC(CCC(=O)O)O[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3311.9	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,5TMS,isomer #14	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(CC(CCC(=O)O)O[Si](C)(C)C)C=C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3329.9	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,5TMS,isomer #15	C[Si](C)(C)OC1=CC(CC(CCC(=O)O)O[Si](C)(C)C)=CC=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3362.3	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,5TMS,isomer #16	C[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)=C1	3293.4	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,5TMS,isomer #17	C[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)=C1	3284.2	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,5TMS,isomer #18	C[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	3323.0	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,5TMS,isomer #19	C[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	3296.4	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,5TMS,isomer #2	C[Si](C)(C)OC(=O)CCC(CC1=CC=C(OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)=C1)O[Si](C)(C)C	3296.2	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,5TMS,isomer #20	C[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	3328.1	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,5TMS,isomer #21	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(CC(O)CCC(=O)O)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3395.8	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,5TMS,isomer #3	C[Si](C)(C)OC(=O)CCC(CC1=CC=C(OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)=C1)O[Si](C)(C)C	3249.8	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,5TMS,isomer #4	C[Si](C)(C)OC(=O)CCC(CC1=CC=C(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)=C1)O[Si](C)(C)C	3260.2	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,5TMS,isomer #5	C[Si](C)(C)OC(=O)CCC(CC1=CC=C(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)=C1)O[Si](C)(C)C	3245.5	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,5TMS,isomer #6	C[Si](C)(C)OC(=O)CCC(CC1=CC=C(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)O[Si](C)(C)C	3272.3	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,5TMS,isomer #7	C[Si](C)(C)OC(=O)CCC(CC1=CC=C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)=C1)O[Si](C)(C)C	3298.9	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,5TMS,isomer #8	C[Si](C)(C)OC(=O)CCC(CC1=CC=C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)=C1)O[Si](C)(C)C	3294.1	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,5TMS,isomer #9	C[Si](C)(C)OC(=O)CCC(CC1=CC=C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)O[Si](C)(C)C	3306.5	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,6TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(CC1=CC=C(OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)=C1)O[Si](C)(C)C	3249.0	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,6TMS,isomer #2	C[Si](C)(C)OC(=O)CCC(CC1=CC=C(OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)=C1)O[Si](C)(C)C	3258.7	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,6TMS,isomer #3	C[Si](C)(C)OC(=O)CCC(CC1=CC=C(OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)O[Si](C)(C)C	3291.1	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,6TMS,isomer #4	C[Si](C)(C)OC(=O)CCC(CC1=CC=C(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)O[Si](C)(C)C	3265.1	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,6TMS,isomer #5	C[Si](C)(C)OC(=O)CCC(CC1=CC=C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)O[Si](C)(C)C	3268.3	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,6TMS,isomer #6	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(CC(CCC(=O)O)O[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3314.3	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,6TMS,isomer #7	C[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	3285.2	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CCC(=O)O)CC1=CC=C(OC2OC(C(=O)O)C(O)C(O)C2O)C(O)=C1	3844.6	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(OC2OC(C(=O)O)C(O)C(O)C2O)C(O)=C1	3834.6	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(C(=O)O)OC(OC2=CC=C(CC(O)CCC(=O)O)C=C2O)C(O)C1O	3818.1	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(O)C(OC2=CC=C(CC(O)CCC(=O)O)C=C2O)OC(C(=O)O)C1O	3828.5	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=C(CC(O)CCC(=O)O)C=C2O)OC(C(=O)O)C(O)C1O	3846.6	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC=C(CC(O)CCC(=O)O)C=C2O)C(O)C(O)C1O	3827.9	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,1TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(CC(O)CCC(=O)O)=CC=C1OC1OC(C(=O)O)C(O)C(O)C1O	3829.6	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC(CC1=CC=C(OC2OC(C(=O)O)C(O)C(O)C2O)C(O)=C1)O[Si](C)(C)C(C)(C)C	3962.9	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(OC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)=C1	3951.1	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(OC2OC(C(=O)O)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)=C1	3957.2	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC=C(CC(O)CCC(=O)O)C=C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3960.7	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC(CC(O)CCC(=O)O)=CC=C1OC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3923.0	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=C(CC(O)CCC(=O)O)C=C2O)OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C1O	3954.2	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1C(C(=O)O)OC(OC2=CC=C(CC(O)CCC(=O)O)C=C2O)C(O)C1O[Si](C)(C)C(C)(C)C	3937.5	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=C(CC(O)CCC(=O)O)C=C2O)OC(C(=O)O)C(O)C1O[Si](C)(C)C(C)(C)C	3967.9	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1=CC(CC(O)CCC(=O)O)=CC=C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3925.4	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC=C(CC(O)CCC(=O)O)C=C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3946.2	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC(CC(O)CCC(=O)O)=CC=C1OC1OC(C(=O)O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3947.9	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC=C(CC(CCC(=O)O)O[Si](C)(C)C(C)(C)C)C=C2O)C(O)C(O)C1O	3963.0	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC=C(CC(O)CCC(=O)O)C=C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3976.6	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC=C(CC(O)CCC(=O)O)C=C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3961.1	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(CCC(=O)O)CC1=CC=C(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)=C1	3942.4	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(CCC(=O)O)CC1=CC=C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)=C1	3950.0	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(CCC(=O)O)CC1=CC=C(OC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)=C1	3960.6	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(CC(CCC(=O)O)O[Si](C)(C)C(C)(C)C)=CC=C1OC1OC(C(=O)O)C(O)C(O)C1O	3948.9	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C(O)=C1	3936.5	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)=C1	3940.0	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)=C1	3958.2	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC(CC1=CC=C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C(O)=C1)O[Si](C)(C)C(C)(C)C	4040.1	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(CCC(=O)O)CC1=CC=C(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)=C1	4076.6	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(CCC(=O)O)CC1=CC=C(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)=C1	4087.2	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(CC(CCC(=O)O)O[Si](C)(C)C(C)(C)C)=CC=C1OC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4059.1	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(CCC(=O)O)CC1=CC=C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)=C1	4101.2	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC(CC(CCC(=O)O)O[Si](C)(C)C(C)(C)C)=CC=C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4064.9	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC(CC(CCC(=O)O)O[Si](C)(C)C(C)(C)C)=CC=C1OC1OC(C(=O)O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4072.8	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)=C1	4054.2	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)=C1	4055.7	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)=C1	4061.2	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)=C1	4043.7	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCC(CC1=CC=C(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)=C1)O[Si](C)(C)C(C)(C)C	4064.7	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)=C1	4082.9	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)=C1	4089.7	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)=C1	4046.2	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)=C1	4100.7	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)=C1	4076.5	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(OC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	4053.6	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC=C(CC(O)CCC(=O)O)C=C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4067.0	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC=C(CC(O)CCC(=O)O)C=C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4105.1	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC=C(CC(O)CCC(=O)O)C=C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4074.4	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC1=CC(CC(O)CCC(=O)O)=CC=C1OC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4055.2	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCC(CC1=CC=C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)=C1)O[Si](C)(C)C(C)(C)C	4084.7	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC1=CC(CC(O)CCC(=O)O)=CC=C1OC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4079.2	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=C(CC(O)CCC(=O)O)C=C2O)OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4094.8	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OC1=CC(CC(O)CCC(=O)O)=CC=C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4078.5	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC=C(CC(O)CCC(=O)O)C=C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4097.1	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC=C(CC(O)CCC(=O)O)C=C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4053.2	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC=C(CC(O)CCC(=O)O)C=C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4080.3	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CCC(CC1=CC=C(OC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)=C1)O[Si](C)(C)C(C)(C)C	4067.8	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CCC(CC1=CC=C(OC2OC(C(=O)O)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)=C1)O[Si](C)(C)C(C)(C)C	4055.8	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC=C(CC(CCC(=O)O)O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4064.6	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC=C(CC(CCC(=O)O)O[Si](C)(C)C(C)(C)C)C=C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4079.0	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC=C(CC(CCC(=O)O)O[Si](C)(C)C(C)(C)C)C=C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4076.2	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC=C(CC(CCC(=O)O)O[Si](C)(C)C(C)(C)C)C=C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4072.7	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC(CC1=CC=C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)=C1)O[Si](C)(C)C(C)(C)C	4182.9	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)CCC(CC1=CC=C(OC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)O[Si](C)(C)C(C)(C)C	4175.4	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC=C(CC(CCC(=O)O)O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4192.4	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC=C(CC(CCC(=O)O)O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4183.7	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC=C(CC(CCC(=O)O)O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4193.1	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC=C(CC(CCC(=O)O)O[Si](C)(C)C(C)(C)C)C=C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4239.0	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC=C(CC(CCC(=O)O)O[Si](C)(C)C(C)(C)C)C=C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4260.9	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC=C(CC(CCC(=O)O)O[Si](C)(C)C(C)(C)C)C=C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4221.8	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(CCC(=O)O)CC1=CC=C(OC2OC(C(=O)O)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(O)=C1	4250.3	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1=CC(CC(CCC(=O)O)O[Si](C)(C)C(C)(C)C)=CC=C1OC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	4209.3	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC(CC(CCC(=O)O)O[Si](C)(C)C(C)(C)C)=CC=C1OC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4225.4	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCC(CC1=CC=C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)=C1)O[Si](C)(C)C(C)(C)C	4179.5	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC(CC(CCC(=O)O)O[Si](C)(C)C(C)(C)C)=CC=C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4229.1	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)=C1	4212.6	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)=C1	4250.4	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)=C1	4180.1	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)=C1	4218.6	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)=C1	4175.2	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #26	CC(C)(C)[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	4174.8	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(OC2OC(C(=O)O)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(O)=C1	4235.1	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #28	CC(C)(C)[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)=C1	4207.7	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #29	CC(C)(C)[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	4211.8	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCC(CC1=CC=C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)=C1)O[Si](C)(C)C(C)(C)C	4183.0	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #30	CC(C)(C)[Si](C)(C)OC(=O)CCC(O)CC1=CC=C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	4214.2	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #31	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC=C(CC(O)CCC(=O)O)C=C2O[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	4254.8	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #32	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC=C(CC(O)CCC(=O)O)C=C2O[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	4213.1	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #33	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC=C(CC(O)CCC(=O)O)C=C2O)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	4261.6	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #34	CC(C)(C)[Si](C)(C)OC1=CC(CC(O)CCC(=O)O)=CC=C1OC1OC(C(=O)O)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	4238.6	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #35	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC=C(CC(O)CCC(=O)O)C=C2O[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	4232.9	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CCC(CC1=CC=C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)=C1)O[Si](C)(C)C(C)(C)C	4143.0	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CCC(CC1=CC=C(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)=C1)O[Si](C)(C)C(C)(C)C	4216.8	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)CCC(CC1=CC=C(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)=C1)O[Si](C)(C)C(C)(C)C	4228.2	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)CCC(CC1=CC=C(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)=C1)O[Si](C)(C)C(C)(C)C	4174.4	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)CCC(CC1=CC=C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)=C1)O[Si](C)(C)C(C)(C)C	4218.2	Semi standard non polar	33892256
6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)CCC(CC1=CC=C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O[Si](C)(C)C(C)(C)C)=C1)O[Si](C)(C)C(C)(C)C	4207.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (4 TMS) - 70eV, Positive	splash10-004i-3311039000-93f0620628349d79a27f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a7u-6159000000-571fefc48e69415f9ee8	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 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 - 6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 10V, Positive-QTOF	splash10-05n0-0169100000-6dbdda1576b09a756e24	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 20V, Positive-QTOF	splash10-0a6r-1793000000-7186b555b89c760fee86	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 40V, Positive-QTOF	splash10-0adi-3930000000-bedbde3019e5f015be78	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 10V, Negative-QTOF	splash10-0zir-2379600000-bdf206c1d06e9ad64a2d	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 20V, Negative-QTOF	splash10-056r-2495000000-c45ab0f9e663b4d14836	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 40V, Negative-QTOF	splash10-0a6r-9680000000-654ab83b76cc086d4645	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 10V, Negative-QTOF	splash10-0udi-0128900000-f0efedcf7664057fa4c9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 20V, Negative-QTOF	splash10-023a-2469000000-7b516f9903e84e4b85ad	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 40V, Negative-QTOF	splash10-0m90-5934000000-2e3a7950096d62632a3e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 10V, Positive-QTOF	splash10-000i-0019100000-0e94654ee316a2bdb3ee	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 20V, Positive-QTOF	splash10-05n0-0229000000-17acf14403db51aaf065	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid 40V, Positive-QTOF	splash10-0a4i-2901000000-46d5e633913a5880df5b	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details

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

Not Available

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

131834072

PDB ID

Not Available

ChEBI ID

Not Available

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

Djoumbou Feunang, Yannick (2017). Cheminformatics Tools for Enabling Metabolomics, 2017 (PhD thesis). University of Alberta.

Showing metabocard for 6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (HMDB0127743)

MOL for HMDB0127743 (6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for HMDB0127743 (6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for HMDB0127743 (6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for HMDB0127743 (6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for HMDB0127743 (6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for HMDB0127743 (6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for HMDB0127743 (6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for HMDB0127743 (6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for HMDB0127743 (6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for HMDB0127743 (6-[4-(4-carboxy-2-hydroxybutyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra