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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2017-09-13 08:52:30 UTC

Update Date

2021-09-14 15:16:47 UTC

HMDB ID

HMDB0126636

Secondary Accession Numbers

None

Metabolite Identification

Common Name

6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

Description

6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. 6-(4-carboxy-2,6-dihydroxyphenoxy)-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

HMDB0126636
     RDKit          3D
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
 38 39  0  0  0  0  0  0  0  0999 V2000
    6.2492    0.6025   -1.2500 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6104   -0.1599   -0.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3044   -1.2495    0.0258 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2138    0.0680   -0.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5679   -0.8067    0.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2344   -0.6173    1.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5662   -1.4857    1.9233 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5534    0.4732    0.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2348    0.6544    0.9122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8531    0.0930    0.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5468   -0.7226    1.0153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7284   -1.2114    0.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5814   -2.1546   -0.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4745   -2.5005   -1.0782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7188   -2.6960   -1.1569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6900   -0.0786    0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8406   -0.5757   -0.4002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0424    0.8724   -0.7751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8088    2.0435   -0.7899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6493    1.2506   -0.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6371    2.3443    0.4959 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1816    1.3633   -0.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766    2.4471   -0.7963 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5018    1.1405   -0.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5421   -2.0465   -0.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0632   -1.6660    1.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0913   -2.2708    2.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.4581   -0.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2208   -1.7791    1.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5265   -2.9937   -0.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9938    0.3995    1.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1069   -0.1030   -1.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0635    0.3903   -1.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4800    2.6058   -0.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1239    1.6067   -1.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8868    2.3249    1.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9627    3.0748   -1.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0321    1.8210   -1.2923 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  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 12 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  8 22  1  0
 22 23  1  0
 22 24  2  0
 24  4  1  0
 20 10  1  0
  3 25  1  0
  5 26  1  0
  7 27  1  0
 10 28  1  0
 12 29  1  0
 15 30  1  0
 16 31  1  0
 17 32  1  0
 18 33  1  0
 19 34  1  0
 20 35  1  0
 21 36  1  0
 23 37  1  0
 24 38  1  0
M  END


  Mrv1652308201908162D          

 24 25  0  0  0  0            999 V2000
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  7  1  0  0  0  0
 11  3  1  0  0  0  0
 12 10  1  0  0  0  0
 13  8  1  0  0  0  0
 14  4  1  0  0  0  0
 15  5  1  0  0  0  0
 16  6  1  0  0  0  0
 17  7  1  0  0  0  0
 18  8  1  0  0  0  0
 19 11  2  0  0  0  0
 20 11  1  0  0  0  0
 21 12  2  0  0  0  0
 22 12  1  0  0  0  0
 23  9  1  0  0  0  0
 23 13  1  0  0  0  0
 24 10  1  0  0  0  0
 24 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0126636

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1C(O)C(OC2=C(O)C=C(C=C2O)C(O)=O)OC(C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H14O11/c14-4-1-3(11(19)20)2-5(15)9(4)23-13-8(18)6(16)7(17)10(24-13)12(21)22/h1-2,6-8,10,13-18H,(H,19,20)(H,21,22)

> <INCHI_KEY>
DSZHBCQGMXJFGB-UHFFFAOYSA-N

> <FORMULA>
C13H14O11

> <MOLECULAR_WEIGHT>
346.244

> <EXACT_MASS>
346.053611271

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
30.156526395855142

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.30

> <JCHEM_LOGP>
-1.2276607963333332

> <ALOGPS_LOGS>
-1.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.9138129858198654

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.699935118379514

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686829197905854

> <JCHEM_POLAR_SURFACE_AREA>
194.20999999999995

> <JCHEM_REFRACTIVITY>
71.26870000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.45e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0126636
     RDKit          3D
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
 38 39  0  0  0  0  0  0  0  0999 V2000
    6.2492    0.6025   -1.2500 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6104   -0.1599   -0.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3044   -1.2495    0.0258 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2138    0.0680   -0.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5679   -0.8067    0.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2344   -0.6173    1.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5662   -1.4857    1.9233 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5534    0.4732    0.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2348    0.6544    0.9122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8531    0.0930    0.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5468   -0.7226    1.0153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7284   -1.2114    0.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5814   -2.1546   -0.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4745   -2.5005   -1.0782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7188   -2.6960   -1.1569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6900   -0.0786    0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8406   -0.5757   -0.4002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0424    0.8724   -0.7751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8088    2.0435   -0.7899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6493    1.2506   -0.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6371    2.3443    0.4959 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1816    1.3633   -0.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766    2.4471   -0.7963 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5018    1.1405   -0.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5421   -2.0465   -0.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0632   -1.6660    1.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0913   -2.2708    2.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.4581   -0.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2208   -1.7791    1.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5265   -2.9937   -0.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9938    0.3995    1.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1069   -0.1030   -1.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0635    0.3903   -1.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4800    2.6058   -0.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1239    1.6067   -1.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8868    2.3249    1.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9627    3.0748   -1.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0321    1.8210   -1.2923 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  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 12 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  8 22  1  0
 22 23  1  0
 22 24  2  0
 24  4  1  0
 20 10  1  0
  3 25  1  0
  5 26  1  0
  7 27  1  0
 10 28  1  0
 12 29  1  0
 15 30  1  0
 16 31  1  0
 17 32  1  0
 18 33  1  0
 19 34  1  0
 20 35  1  0
 21 36  1  0
 23 37  1  0
 24 38  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       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       2.667   9.240   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       5.335   9.240   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       9.336   3.850   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
CONECT    1    3    4                                                       
CONECT    2    3    5                                                       
CONECT    3    1    2   11                                                  
CONECT    4    1    9   14                                                  
CONECT    5    2    9   15                                                  
CONECT    6    7    8   16                                                  
CONECT    7    6   10   17                                                  
CONECT    8    6   13   18                                                  
CONECT    9    4    5   23                                                  
CONECT   10    7   12   24                                                  
CONECT   11    3   19   20                                                  
CONECT   12   10   21   22                                                  
CONECT   13    8   23   24                                                  
CONECT   14    4                                                            
CONECT   15    5                                                            
CONECT   16    6                                                            
CONECT   17    7                                                            
CONECT   18    8                                                            
CONECT   19   11                                                            
CONECT   20   11                                                            
CONECT   21   12                                                            
CONECT   22   12                                                            
CONECT   23    9   13                                                       
CONECT   24   10   13                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

COMPND    HMDB0126636
HETATM    1  O1  UNL     1       6.249   0.603  -1.250  1.00  0.00           O  
HETATM    2  C1  UNL     1       5.610  -0.160  -0.483  1.00  0.00           C  
HETATM    3  O2  UNL     1       6.304  -1.249   0.026  1.00  0.00           O  
HETATM    4  C2  UNL     1       4.214   0.068  -0.132  1.00  0.00           C  
HETATM    5  C3  UNL     1       3.568  -0.807   0.716  1.00  0.00           C  
HETATM    6  C4  UNL     1       2.234  -0.617   1.071  1.00  0.00           C  
HETATM    7  O3  UNL     1       1.566  -1.486   1.923  1.00  0.00           O  
HETATM    8  C5  UNL     1       1.553   0.473   0.557  1.00  0.00           C  
HETATM    9  O4  UNL     1       0.235   0.654   0.912  1.00  0.00           O  
HETATM   10  C6  UNL     1      -0.853   0.093   0.164  1.00  0.00           C  
HETATM   11  O5  UNL     1      -1.547  -0.723   1.015  1.00  0.00           O  
HETATM   12  C7  UNL     1      -2.728  -1.211   0.521  1.00  0.00           C  
HETATM   13  C8  UNL     1      -2.581  -2.155  -0.597  1.00  0.00           C  
HETATM   14  O6  UNL     1      -1.475  -2.501  -1.078  1.00  0.00           O  
HETATM   15  O7  UNL     1      -3.719  -2.696  -1.157  1.00  0.00           O  
HETATM   16  C9  UNL     1      -3.690  -0.079   0.196  1.00  0.00           C  
HETATM   17  O8  UNL     1      -4.841  -0.576  -0.400  1.00  0.00           O  
HETATM   18  C10 UNL     1      -3.042   0.872  -0.775  1.00  0.00           C  
HETATM   19  O9  UNL     1      -3.809   2.044  -0.790  1.00  0.00           O  
HETATM   20  C11 UNL     1      -1.649   1.251  -0.375  1.00  0.00           C  
HETATM   21  O10 UNL     1      -1.637   2.344   0.496  1.00  0.00           O  
HETATM   22  C12 UNL     1       2.182   1.363  -0.296  1.00  0.00           C  
HETATM   23  O11 UNL     1       1.477   2.447  -0.796  1.00  0.00           O  
HETATM   24  C13 UNL     1       3.502   1.140  -0.622  1.00  0.00           C  
HETATM   25  H1  UNL     1       6.542  -2.047  -0.558  1.00  0.00           H  
HETATM   26  H2  UNL     1       4.063  -1.666   1.137  1.00  0.00           H  
HETATM   27  H3  UNL     1       2.091  -2.271   2.281  1.00  0.00           H  
HETATM   28  H4  UNL     1      -0.412  -0.458  -0.673  1.00  0.00           H  
HETATM   29  H5  UNL     1      -3.221  -1.779   1.363  1.00  0.00           H  
HETATM   30  H6  UNL     1      -4.527  -2.994  -0.620  1.00  0.00           H  
HETATM   31  H7  UNL     1      -3.994   0.399   1.142  1.00  0.00           H  
HETATM   32  H8  UNL     1      -5.107  -0.103  -1.216  1.00  0.00           H  
HETATM   33  H9  UNL     1      -3.063   0.390  -1.788  1.00  0.00           H  
HETATM   34  H10 UNL     1      -3.480   2.606  -0.053  1.00  0.00           H  
HETATM   35  H11 UNL     1      -1.124   1.607  -1.306  1.00  0.00           H  
HETATM   36  H12 UNL     1      -0.887   2.325   1.126  1.00  0.00           H  
HETATM   37  H13 UNL     1       1.963   3.075  -1.413  1.00  0.00           H  
HETATM   38  H14 UNL     1       4.032   1.821  -1.292  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   25
CONECT    4    5    5   24
CONECT    5    6   26
CONECT    6    7    8    8
CONECT    7   27
CONECT    8    9   22
CONECT    9   10
CONECT   10   11   20   28
CONECT   11   12
CONECT   12   13   16   29
CONECT   13   14   14   15
CONECT   15   30
CONECT   16   17   18   31
CONECT   17   32
CONECT   18   19   20   33
CONECT   19   34
CONECT   20   21   35
CONECT   21   36
CONECT   22   23   24   24
CONECT   23   37
CONECT   24   38
END

HMDB0126636
     RDKit          3D
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
 38 39  0  0  0  0  0  0  0  0999 V2000
    6.2492    0.6025   -1.2500 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6104   -0.1599   -0.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3044   -1.2495    0.0258 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2138    0.0680   -0.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5679   -0.8067    0.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2344   -0.6173    1.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5662   -1.4857    1.9233 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5534    0.4732    0.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2348    0.6544    0.9122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8531    0.0930    0.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5468   -0.7226    1.0153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7284   -1.2114    0.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5814   -2.1546   -0.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4745   -2.5005   -1.0782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7188   -2.6960   -1.1569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6900   -0.0786    0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8406   -0.5757   -0.4002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0424    0.8724   -0.7751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8088    2.0435   -0.7899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6493    1.2506   -0.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6371    2.3443    0.4959 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1816    1.3633   -0.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766    2.4471   -0.7963 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5018    1.1405   -0.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5421   -2.0465   -0.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0632   -1.6660    1.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0913   -2.2708    2.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.4581   -0.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2208   -1.7791    1.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5265   -2.9937   -0.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9938    0.3995    1.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1069   -0.1030   -1.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0635    0.3903   -1.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4800    2.6058   -0.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1239    1.6067   -1.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8868    2.3249    1.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9627    3.0748   -1.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0321    1.8210   -1.2923 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  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 12 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  8 22  1  0
 22 23  1  0
 22 24  2  0
 24  4  1  0
 20 10  1  0
  3 25  1  0
  5 26  1  0
  7 27  1  0
 10 28  1  0
 12 29  1  0
 15 30  1  0
 16 31  1  0
 17 32  1  0
 18 33  1  0
 19 34  1  0
 20 35  1  0
 21 36  1  0
 23 37  1  0
 24 38  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
6-(4-Carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₁₃H₁₄O₁₁

Average Molecular Weight

346.244

Monoisotopic Molecular Weight

346.053611271

IUPAC Name

6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC1C(O)C(OC2=C(O)C=C(C=C2O)C(O)=O)OC(C1O)C(O)=O

InChI Identifier

InChI=1S/C13H14O11/c14-4-1-3(11(19)20)2-5(15)9(4)23-13-8(18)6(16)7(17)10(24-13)12(21)22/h1-2,6-8,10,13-18H,(H,19,20)(H,21,22)

InChI Key

DSZHBCQGMXJFGB-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Gallic acid or derivatives
Hexose monosaccharide
O-glycosyl compound
Hydroxybenzoic acid
Benzoic acid or derivatives
Benzoic acid
Resorcinol
Phenol ether
Benzoyl
Phenoxy compound
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Beta-hydroxy acid
Pyran
Dicarboxylic acid or derivatives
Oxane
Monosaccharide
Monocyclic benzene moiety
Hydroxy acid
Benzenoid
Secondary alcohol
Carboxylic acid
Carboxylic acid derivative
Acetal
Organoheterocyclic compound
Oxacycle
Polyol
Carbonyl group
Hydrocarbon derivative
Organic oxide
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: HMDB0126636)

Exogenous

Food

Cocoa and cocoa product

Cocoa and cocoa products (HMDB: HMDB0126636)

Coffee and coffee product

Coffee product

Coffee products (HMDB: HMDB0126636)

Tea

Tea products (HMDB: HMDB0126636)

Fat and oil

Olive oil (HMDB: HMDB0126636)

Fruit

Fruits (HMDB: HMDB0126636)

Vegetable

Vegetables (HMDB: HMDB0126636)

Legumes (HMDB: HMDB0126636)

Cereal and cereal product

Cereal product

Whole grain cereal products (HMDB: HMDB0126636)

Nut

Nuts (HMDB: HMDB0126636)

Beverage

Alcoholic beverage

Red wine (HMDB: HMDB0126636)

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	0.3	ALOGPS
logP	-1.2	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	2.7	ChemAxon
pKa (Strongest Basic)	-3.7	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	4	ChemAxon
Refractivity	71.27 m³·mol⁻¹	ChemAxon
Polarizability	30.16 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]+	178.919	31661259
DarkChem	[M-H]-	175.654	31661259
DeepCCS	[M+H]+	170.549	30932474
DeepCCS	[M-H]-	168.191	30932474
DeepCCS	[M-2H]-	201.295	30932474
DeepCCS	[M+Na]+	176.642	30932474
AllCCS	[M+H]+	176.4	32859911
AllCCS	[M+H-H2O]+	173.4	32859911
AllCCS	[M+NH4]+	179.2	32859911
AllCCS	[M+Na]+	179.9	32859911
AllCCS	[M-H]-	171.4	32859911
AllCCS	[M+Na-2H]-	171.1	32859911
AllCCS	[M+HCOO]-	171.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid	OC1C(O)C(OC2=C(O)C=C(C=C2O)C(O)=O)OC(C1O)C(O)=O	5037.2	Standard polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid	OC1C(O)C(OC2=C(O)C=C(C=C2O)C(O)=O)OC(C1O)C(O)=O	3137.6	Standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid	OC1C(O)C(OC2=C(O)C=C(C=C2O)C(O)=O)OC(C1O)C(O)=O	3010.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,1TMS,isomer #1	C[Si](C)(C)OC1C(O)C(OC2=C(O)C=C(C(=O)O)C=C2O)OC(C(=O)O)C1O	3212.5	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,1TMS,isomer #2	C[Si](C)(C)OC1C(OC2=C(O)C=C(C(=O)O)C=C2O)OC(C(=O)O)C(O)C1O	3224.5	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,1TMS,isomer #3	C[Si](C)(C)OC1=CC(C(=O)O)=CC(O)=C1OC1OC(C(=O)O)C(O)C(O)C1O	3211.4	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,1TMS,isomer #4	C[Si](C)(C)OC(=O)C1=CC(O)=C(OC2OC(C(=O)O)C(O)C(O)C2O)C(O)=C1	3224.3	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,1TMS,isomer #5	C[Si](C)(C)OC1C(C(=O)O)OC(OC2=C(O)C=C(C(=O)O)C=C2O)C(O)C1O	3196.6	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,1TMS,isomer #6	C[Si](C)(C)OC(=O)C1OC(OC2=C(O)C=C(C(=O)O)C=C2O)C(O)C(O)C1O	3200.7	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #1	C[Si](C)(C)OC1C(OC2=C(O)C=C(C(=O)O)C=C2O)OC(C(=O)O)C(O)C1O[Si](C)(C)C	3126.6	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #10	C[Si](C)(C)OC(=O)C1=CC(O)=C(OC2OC(C(=O)O)C(O)C(O)C2O)C(O[Si](C)(C)C)=C1	3123.4	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #11	C[Si](C)(C)OC1=CC(C(=O)O)=CC(O[Si](C)(C)C)=C1OC1OC(C(=O)O)C(O)C(O)C1O	3150.5	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #12	C[Si](C)(C)OC(=O)C1OC(OC2=C(O)C=C(C(=O)O)C=C2O[Si](C)(C)C)C(O)C(O)C1O	3114.6	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #13	C[Si](C)(C)OC1=CC(C(=O)O)=CC(O)=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O)C1O	3123.1	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #14	C[Si](C)(C)OC(=O)C1=CC(O)=C(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O)C2O)C(O)=C1	3104.6	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #15	C[Si](C)(C)OC(=O)C1=CC(O)=C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O)C(O)=C1	3113.9	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #16	C[Si](C)(C)OC(=O)C1OC(OC2=C(O)C=C(C(=O)O)C=C2O)C(O)C(O)C1O[Si](C)(C)C	3101.5	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #2	C[Si](C)(C)OC1=CC(C(=O)O)=CC(O)=C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C)C1O	3111.2	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #3	C[Si](C)(C)OC(=O)C1=CC(O)=C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O)C(O)=C1	3133.6	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #4	C[Si](C)(C)OC(=O)C1OC(OC2=C(O)C=C(C(=O)O)C=C2O)C(O)C(O[Si](C)(C)C)C1O	3101.7	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #5	C[Si](C)(C)OC1C(C(=O)O)OC(OC2=C(O)C=C(C(=O)O)C=C2O)C(O)C1O[Si](C)(C)C	3109.7	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #6	C[Si](C)(C)OC1=CC(C(=O)O)=CC(O)=C1OC1OC(C(=O)O)C(O)C(O)C1O[Si](C)(C)C	3126.1	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #7	C[Si](C)(C)OC(=O)C1=CC(O)=C(OC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C)C(O)=C1	3137.3	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #8	C[Si](C)(C)OC(=O)C1OC(OC2=C(O)C=C(C(=O)O)C=C2O)C(O[Si](C)(C)C)C(O)C1O	3112.6	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #9	C[Si](C)(C)OC1C(OC2=C(O)C=C(C(=O)O)C=C2O)OC(C(=O)O)C(O[Si](C)(C)C)C1O	3112.0	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #1	C[Si](C)(C)OC1=CC(C(=O)O)=CC(O)=C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3070.0	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #10	C[Si](C)(C)OC(=O)C1=CC(O)=C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C(O)=C1	3051.7	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #11	C[Si](C)(C)OC(=O)C1OC(OC2=C(O)C=C(C(=O)O)C=C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3056.0	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #12	C[Si](C)(C)OC(=O)C1=CC(O)=C(OC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	3013.8	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #13	C[Si](C)(C)OC1=CC(C(=O)O)=CC(O[Si](C)(C)C)=C1OC1OC(C(=O)O)C(O)C(O)C1O[Si](C)(C)C	3095.7	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #14	C[Si](C)(C)OC(=O)C1OC(OC2=C(O)C=C(C(=O)O)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3058.0	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #15	C[Si](C)(C)OC1=CC(C(=O)O)=CC(O)=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3071.4	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #16	C[Si](C)(C)OC(=O)C1=CC(O)=C(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C(O)=C1	3012.0	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #17	C[Si](C)(C)OC(=O)C1=CC(O)=C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C(O)=C1	3060.6	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #18	C[Si](C)(C)OC(=O)C1OC(OC2=C(O)C=C(C(=O)O)C=C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3060.2	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #19	C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=C(OC2OC(C(=O)O)C(O)C(O)C2O)C(O[Si](C)(C)C)=C1	3027.1	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)C1=CC(O)=C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O)=C1	3060.6	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #20	C[Si](C)(C)OC(=O)C1=CC(O)=C(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O)C2O)C(O[Si](C)(C)C)=C1	2984.6	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #21	C[Si](C)(C)OC(=O)C1=CC(O)=C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)=C1	3014.6	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #22	C[Si](C)(C)OC(=O)C1OC(OC2=C(O[Si](C)(C)C)C=C(C(=O)O)C=C2O[Si](C)(C)C)C(O)C(O)C1O	3078.1	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #23	C[Si](C)(C)OC1=CC(C(=O)O)=CC(O[Si](C)(C)C)=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O)C1O	3104.5	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #24	C[Si](C)(C)OC(=O)C1OC(OC2=C(O)C=C(C(=O)O)C=C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3051.9	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #25	C[Si](C)(C)OC(=O)C1=CC(O)=C(OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C(O)=C1	3011.4	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)C1OC(OC2=C(O)C=C(C(=O)O)C=C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3068.8	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #4	C[Si](C)(C)OC1C(OC2=C(O)C=C(C(=O)O)C=C2O)OC(C(=O)O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3103.8	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #5	C[Si](C)(C)OC(=O)C1=CC(O)=C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)=C1	3018.6	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #6	C[Si](C)(C)OC1=CC(C(=O)O)=CC(O[Si](C)(C)C)=C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C)C1O	3084.9	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #7	C[Si](C)(C)OC(=O)C1OC(OC2=C(O)C=C(C(=O)O)C=C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3029.9	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #8	C[Si](C)(C)OC1=CC(C(=O)O)=CC(O)=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3078.1	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #9	C[Si](C)(C)OC(=O)C1=CC(O)=C(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C(O)=C1	3020.8	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC(O)=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	2981.5	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #10	C[Si](C)(C)OC(=O)C1=CC(O)=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	2994.2	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #11	C[Si](C)(C)OC(=O)C1OC(OC2=C(O[Si](C)(C)C)C=C(C(=O)O)C=C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	3006.6	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #12	C[Si](C)(C)OC1=CC(C(=O)O)=CC(O[Si](C)(C)C)=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3081.2	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #13	C[Si](C)(C)OC(=O)C1OC(OC2=C(O)C=C(C(=O)O)C=C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3036.1	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #14	C[Si](C)(C)OC(=O)C1=CC(O)=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	2977.4	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #15	C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=C(OC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	2990.6	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #16	C[Si](C)(C)OC(=O)C1=CC(O)=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	2952.8	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #17	C[Si](C)(C)OC(=O)C1=CC(O)=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	2999.5	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #18	C[Si](C)(C)OC(=O)C1OC(OC2=C(O[Si](C)(C)C)C=C(C(=O)O)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3061.1	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #19	C[Si](C)(C)OC1=CC(C(=O)O)=CC(O[Si](C)(C)C)=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3088.8	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #2	C[Si](C)(C)OC1=CC(C(=O)O)=CC(O[Si](C)(C)C)=C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3075.3	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #20	C[Si](C)(C)OC(=O)C1OC(OC2=C(O)C=C(C(=O)O)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3045.0	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #21	C[Si](C)(C)OC(=O)C1=CC(O)=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	3011.5	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #22	C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=C(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O)C2O)C(O[Si](C)(C)C)=C1	2946.7	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #23	C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)=C1	2984.9	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #24	C[Si](C)(C)OC(=O)C1=CC(O)=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	2953.0	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #25	C[Si](C)(C)OC(=O)C1OC(OC2=C(O[Si](C)(C)C)C=C(C(=O)O)C=C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	3044.5	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #3	C[Si](C)(C)OC(=O)C1OC(OC2=C(O)C=C(C(=O)O)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3033.5	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #4	C[Si](C)(C)OC1=CC(C(=O)O)=CC(O)=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3080.4	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #5	C[Si](C)(C)OC(=O)C1=CC(O)=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	2988.3	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #6	C[Si](C)(C)OC(=O)C1=CC(O)=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	3051.0	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #7	C[Si](C)(C)OC(=O)C1OC(OC2=C(O)C=C(C(=O)O)C=C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3071.3	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #8	C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O)C(O[Si](C)(C)C)=C1	2980.4	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #9	C[Si](C)(C)OC(=O)C1=CC(O)=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	2945.1	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=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	2989.4	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,5TMS,isomer #10	C[Si](C)(C)OC(=O)C1=CC(O)=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	2951.9	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,5TMS,isomer #11	C[Si](C)(C)OC(=O)C1OC(OC2=C(O[Si](C)(C)C)C=C(C(=O)O)C=C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3039.4	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,5TMS,isomer #12	C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=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	2960.9	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,5TMS,isomer #13	C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=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	3018.3	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,5TMS,isomer #14	C[Si](C)(C)OC(=O)C1=CC(O)=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	2977.1	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,5TMS,isomer #15	C[Si](C)(C)OC(=O)C1OC(OC2=C(O[Si](C)(C)C)C=C(C(=O)O)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3073.0	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,5TMS,isomer #16	C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=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	2941.0	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,5TMS,isomer #2	C[Si](C)(C)OC(=O)C1=CC(O)=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	2948.4	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,5TMS,isomer #3	C[Si](C)(C)OC(=O)C1=CC(O)=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	2996.7	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,5TMS,isomer #4	C[Si](C)(C)OC(=O)C1OC(OC2=C(O[Si](C)(C)C)C=C(C(=O)O)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3048.2	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,5TMS,isomer #5	C[Si](C)(C)OC1=CC(C(=O)O)=CC(O[Si](C)(C)C)=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3101.1	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,5TMS,isomer #6	C[Si](C)(C)OC(=O)C1OC(OC2=C(O)C=C(C(=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	3052.9	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,5TMS,isomer #7	C[Si](C)(C)OC(=O)C1=CC(O)=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	2996.7	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,5TMS,isomer #8	C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=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	2928.3	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,5TMS,isomer #9	C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=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	2998.3	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,6TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=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	2952.3	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,6TMS,isomer #2	C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=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	2982.8	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,6TMS,isomer #3	C[Si](C)(C)OC(=O)C1=CC(O)=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	2968.9	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,6TMS,isomer #4	C[Si](C)(C)OC(=O)C1OC(OC2=C(O[Si](C)(C)C)C=C(C(=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	3066.7	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,6TMS,isomer #5	C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=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	2961.8	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,6TMS,isomer #6	C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=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	2982.2	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,7TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C)=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	2972.7	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(O)C(OC2=C(O)C=C(C(=O)O)C=C2O)OC(C(=O)O)C1O	3513.4	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(OC2=C(O)C=C(C(=O)O)C=C2O)OC(C(=O)O)C(O)C1O	3507.8	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(O)=C1OC1OC(C(=O)O)C(O)C(O)C1O	3480.4	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C(OC2OC(C(=O)O)C(O)C(O)C2O)C(O)=C1	3520.6	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(C(=O)O)OC(OC2=C(O)C=C(C(=O)O)C=C2O)C(O)C1O	3479.8	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=C(O)C=C(C(=O)O)C=C2O)C(O)C(O)C1O	3483.6	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(OC2=C(O)C=C(C(=O)O)C=C2O)OC(C(=O)O)C(O)C1O[Si](C)(C)C(C)(C)C	3650.2	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C(OC2OC(C(=O)O)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)=C1	3574.8	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C1OC1OC(C(=O)O)C(O)C(O)C1O	3572.6	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=C(O)C=C(C(=O)O)C=C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3552.5	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(O)=C1OC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3567.3	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C(O)=C1	3606.7	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C(O)=C1	3631.8	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=C(O)C=C(C(=O)O)C=C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3602.7	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(O)=C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3584.3	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C(O)=C1	3673.6	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=C(O)C=C(C(=O)O)C=C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3629.7	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(C(=O)O)OC(OC2=C(O)C=C(C(=O)O)C=C2O)C(O)C1O[Si](C)(C)C(C)(C)C	3622.2	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(O)=C1OC1OC(C(=O)O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3585.4	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=C(OC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)=C1	3651.2	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=C(O)C=C(C(=O)O)C=C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3603.7	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1C(OC2=C(O)C=C(C(=O)O)C=C2O)OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C1O	3615.4	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(O)=C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3718.0	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=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	3768.2	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=C(O)C=C(C(=O)O)C=C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3753.6	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=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	3689.0	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C1OC1OC(C(=O)O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3709.1	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=C(O)C=C(C(=O)O)C=C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3680.2	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(O)=C1OC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3705.0	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=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	3734.9	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=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	3758.8	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=C(O)C=C(C(=O)O)C=C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3750.6	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=C(OC2OC(C(=O)O)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)=C1	3703.3	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=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	3783.8	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=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	3677.1	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=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	3690.0	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=C(O[Si](C)(C)C(C)(C)C)C=C(C(=O)O)C=C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3695.2	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C1OC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3706.0	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=C(O)C=C(C(=O)O)C=C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3682.2	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=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	3740.2	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=C(O)C=C(C(=O)O)C=C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3756.4	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(OC2=C(O)C=C(C(=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	3766.9	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=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	3736.3	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3724.2	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=C(O)C=C(C(=O)O)C=C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3710.4	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(O)=C1OC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3702.8	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=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	3775.9	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=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	3845.9	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=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	3849.0	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=C(O[Si](C)(C)C(C)(C)C)C=C(C(=O)O)C=C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3862.3	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C1OC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3859.2	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=C(O)C=C(C(=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	3860.6	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=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	3910.2	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=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	3832.6	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=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	3814.9	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=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	3839.8	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=C(O[Si](C)(C)C(C)(C)C)C=C(C(=O)O)C=C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3857.7	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C1OC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3865.9	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(O[Si](C)(C)C(C)(C)C)=C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3863.6	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=C(O)C=C(C(=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	3872.3	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #21	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=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	3929.5	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #22	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=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	3813.2	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #23	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=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	3828.7	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #24	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=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	3823.8	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #25	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=C(O[Si](C)(C)C(C)(C)C)C=C(C(=O)O)C=C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3853.4	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=C(O)C=C(C(=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	3852.2	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC(O)=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	3842.8	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=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	3895.6	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=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	3892.3	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=C(O)C=C(C(=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	3893.6	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=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	3864.2	Semi standard non polar	33892256
6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C1=CC(O)=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	3852.3	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-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (4 TMS) - 70eV, Positive	splash10-00xr-2241269000-3cfdbce249ee29678906	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-(4-carboxy-2,6-dihydroxyphenoxy)-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-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (TBDMS_4_2) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (TBDMS_4_22) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS ("6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,#2" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 10V, Positive-QTOF	splash10-00b9-0609000000-7518379821ba948d357d	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 20V, Positive-QTOF	splash10-0umi-0901000000-df427ec284c6d698f6ff	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 40V, Positive-QTOF	splash10-0fi0-1900000000-2247d480a47c80e745f5	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 10V, Negative-QTOF	splash10-00kb-0629000000-52ff619949d36be6b000	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 20V, Negative-QTOF	splash10-016r-1922000000-64b588b35d774db88250	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 40V, Negative-QTOF	splash10-016r-2900000000-387df55b700d9dd51283	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 10V, Negative-QTOF	splash10-004j-0019000000-33dc06e1e8b4c1be5402	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 20V, Negative-QTOF	splash10-0kx0-5964000000-41fa3459b45be9e59281	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 40V, Negative-QTOF	splash10-01b9-9800000000-f4a2dc0a5787c6ef1c74	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 10V, Positive-QTOF	splash10-056r-0809000000-8fc6e1a14dd454b02b56	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 20V, Positive-QTOF	splash10-0kdi-0902000000-44c6f3623ea37be84b83	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 40V, Positive-QTOF	splash10-0mdi-5902000000-bcb5976da20f3290260e	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

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

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

FDB085504

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

131833020

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-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (HMDB0126636)

MOL for HMDB0126636 (6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for HMDB0126636 (6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for HMDB0126636 (6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for HMDB0126636 (6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for HMDB0126636 (6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for HMDB0126636 (6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for HMDB0126636 (6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for HMDB0126636 (6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for HMDB0126636 (6-(4-carboxy-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for HMDB0126636 (6-(4-carboxy-2,6-dihydroxyphenoxy)-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