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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2017-09-18 01:34:20 UTC

Update Date

2021-09-14 15:16:47 UTC

HMDB ID

HMDB0134102

Secondary Accession Numbers

None

Metabolite Identification

Common Name

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

Description

6-(3-carboxy-2-hydroxyphenoxy)-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. Based on a literature review very few articles have been published on 6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid.

Structure

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

HMDB0134102
     RDKit          3D
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
 37 38  0  0  0  0  0  0  0  0999 V2000
    6.2969    0.7711   -0.2682 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1113    1.0301   -0.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7771    2.1151   -1.3620 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0395    0.1519   -0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3503   -0.9316    0.7484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2998   -1.7038    1.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9768   -1.4456    0.8850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -0.3718    0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4248    0.0033   -0.2859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7792   -0.6088    0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5277    0.3213    0.7899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3507    1.0829   -0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7638    2.2944    0.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5241    3.1678    0.2180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3398    2.5293    2.0322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5614    0.1996   -0.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2799    0.0955    0.8511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0342   -1.1650   -0.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0550   -2.0588    0.3395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5740   -1.0240   -1.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1370   -2.2995   -1.5517 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7339    0.4216   -0.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4715    1.5295   -1.1684 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6553    3.0300   -0.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3808   -1.1652    1.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5248   -2.5609    1.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1665   -2.0663    1.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6920   -1.5009    0.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8565    1.4014   -0.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2121    3.4771    2.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1990    0.6586   -1.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7833   -0.7412    0.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6445   -1.5897   -1.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9396   -1.5390    1.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4951   -0.3084   -2.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6768   -2.9785   -1.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5242    1.7782   -1.4343 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  2  0
  7  8  1  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  2  0
 22 23  1  0
 22  4  1  0
 20 10  1  0
  3 24  1  0
  5 25  1  0
  6 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
M  END

  Mrv1652308221920322D          

 23 24  0  0  0  0            999 V2000
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    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
    2.8579    0.0000    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
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  4  1  0  0  0  0
 12 10  1  0  0  0  0
 13  9  1  0  0  0  0
 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
 18 11  2  0  0  0  0
 19 11  1  0  0  0  0
 20 12  2  0  0  0  0
 21 12  1  0  0  0  0
 22  5  1  0  0  0  0
 22 13  1  0  0  0  0
 23 10  1  0  0  0  0
 23 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0134102

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H14O10/c14-6-4(11(18)19)2-1-3-5(6)22-13-9(17)7(15)8(16)10(23-13)12(20)21/h1-3,7-10,13-17H,(H,18,19)(H,20,21)

> <INCHI_KEY>
WEIFSGICBUHQQV-UHFFFAOYSA-N

> <FORMULA>
C13H14O10

> <MOLECULAR_WEIGHT>
330.245

> <EXACT_MASS>
330.058696651

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
29.211216731554956

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.01

> <JCHEM_LOGP>
-0.2740954746666665

> <ALOGPS_LOGS>
-1.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.279644300997859

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.3473069046785766

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686827977298095

> <JCHEM_POLAR_SURFACE_AREA>
173.98

> <JCHEM_REFRACTIVITY>
69.2878

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.41e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0134102
     RDKit          3D
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
 37 38  0  0  0  0  0  0  0  0999 V2000
    6.2969    0.7711   -0.2682 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1113    1.0301   -0.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7771    2.1151   -1.3620 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0395    0.1519   -0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3503   -0.9316    0.7484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2998   -1.7038    1.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9768   -1.4456    0.8850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -0.3718    0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4248    0.0033   -0.2859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7792   -0.6088    0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5277    0.3213    0.7899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3507    1.0829   -0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7638    2.2944    0.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5241    3.1678    0.2180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3398    2.5293    2.0322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5614    0.1996   -0.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2799    0.0955    0.8511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0342   -1.1650   -0.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0550   -2.0588    0.3395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5740   -1.0240   -1.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1370   -2.2995   -1.5517 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7339    0.4216   -0.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4715    1.5295   -1.1684 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6553    3.0300   -0.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3808   -1.1652    1.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5248   -2.5609    1.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1665   -2.0663    1.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6920   -1.5009    0.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8565    1.4014   -0.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2121    3.4771    2.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1990    0.6586   -1.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7833   -0.7412    0.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6445   -1.5897   -1.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9396   -1.5390    1.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4951   -0.3084   -2.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6768   -2.9785   -1.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5242    1.7782   -1.4343 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  2  0
  7  8  1  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  2  0
 22 23  1  0
 22  4  1  0
 20 10  1  0
  3 24  1  0
  5 25  1  0
  6 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
M  END

HEADER    PROTEIN                                 22-AUG-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-AUG-19         0                                  
HETATM    1  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001   6.930   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       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   0.000   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       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       2.667   9.240   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       5.335   9.240   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    6   11                                                  
CONECT    5    3    6   22                                                  
CONECT    6    4    5   14                                                  
CONECT    7    8    9   15                                                  
CONECT    8    7   10   16                                                  
CONECT    9    7   13   17                                                  
CONECT   10    8   12   23                                                  
CONECT   11    4   18   19                                                  
CONECT   12   10   20   21                                                  
CONECT   13    9   22   23                                                  
CONECT   14    6                                                            
CONECT   15    7                                                            
CONECT   16    8                                                            
CONECT   17    9                                                            
CONECT   18   11                                                            
CONECT   19   11                                                            
CONECT   20   12                                                            
CONECT   21   12                                                            
CONECT   22    5   13                                                       
CONECT   23   10   13                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

COMPND    HMDB0134102
HETATM    1  O1  UNL     1       6.297   0.771  -0.268  1.00  0.00           O  
HETATM    2  C1  UNL     1       5.111   1.030  -0.564  1.00  0.00           C  
HETATM    3  O2  UNL     1       4.777   2.115  -1.362  1.00  0.00           O  
HETATM    4  C2  UNL     1       4.040   0.152  -0.046  1.00  0.00           C  
HETATM    5  C3  UNL     1       4.350  -0.932   0.748  1.00  0.00           C  
HETATM    6  C4  UNL     1       3.300  -1.704   1.193  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.977  -1.446   0.885  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.692  -0.372   0.100  1.00  0.00           C  
HETATM    9  O3  UNL     1       0.425   0.003  -0.286  1.00  0.00           O  
HETATM   10  C7  UNL     1      -0.779  -0.609   0.032  1.00  0.00           C  
HETATM   11  O4  UNL     1      -1.528   0.321   0.790  1.00  0.00           O  
HETATM   12  C8  UNL     1      -2.351   1.083  -0.024  1.00  0.00           C  
HETATM   13  C9  UNL     1      -2.764   2.294   0.732  1.00  0.00           C  
HETATM   14  O5  UNL     1      -3.524   3.168   0.218  1.00  0.00           O  
HETATM   15  O6  UNL     1      -2.340   2.529   2.032  1.00  0.00           O  
HETATM   16  C10 UNL     1      -3.561   0.200  -0.352  1.00  0.00           C  
HETATM   17  O7  UNL     1      -4.280   0.096   0.851  1.00  0.00           O  
HETATM   18  C11 UNL     1      -3.034  -1.165  -0.751  1.00  0.00           C  
HETATM   19  O8  UNL     1      -3.055  -2.059   0.340  1.00  0.00           O  
HETATM   20  C12 UNL     1      -1.574  -1.024  -1.190  1.00  0.00           C  
HETATM   21  O9  UNL     1      -1.137  -2.299  -1.552  1.00  0.00           O  
HETATM   22  C13 UNL     1       2.734   0.422  -0.361  1.00  0.00           C  
HETATM   23  O10 UNL     1       2.471   1.530  -1.168  1.00  0.00           O  
HETATM   24  H1  UNL     1       4.655   3.030  -0.924  1.00  0.00           H  
HETATM   25  H2  UNL     1       5.381  -1.165   1.012  1.00  0.00           H  
HETATM   26  H3  UNL     1       3.525  -2.561   1.820  1.00  0.00           H  
HETATM   27  H4  UNL     1       1.167  -2.066   1.246  1.00  0.00           H  
HETATM   28  H5  UNL     1      -0.692  -1.501   0.670  1.00  0.00           H  
HETATM   29  H6  UNL     1      -1.856   1.401  -0.969  1.00  0.00           H  
HETATM   30  H7  UNL     1      -2.212   3.477   2.377  1.00  0.00           H  
HETATM   31  H8  UNL     1      -4.199   0.659  -1.120  1.00  0.00           H  
HETATM   32  H9  UNL     1      -4.783  -0.741   0.818  1.00  0.00           H  
HETATM   33  H10 UNL     1      -3.645  -1.590  -1.573  1.00  0.00           H  
HETATM   34  H11 UNL     1      -2.940  -1.539   1.183  1.00  0.00           H  
HETATM   35  H12 UNL     1      -1.495  -0.308  -2.022  1.00  0.00           H  
HETATM   36  H13 UNL     1      -1.677  -2.979  -1.079  1.00  0.00           H  
HETATM   37  H14 UNL     1       1.524   1.778  -1.434  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   24
CONECT    4    5    5   22
CONECT    5    6   25
CONECT    6    7    7   26
CONECT    7    8   27
CONECT    8    9   22   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
CONECT   23   37
END

HMDB0134102
     RDKit          3D
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
 37 38  0  0  0  0  0  0  0  0999 V2000
    6.2969    0.7711   -0.2682 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1113    1.0301   -0.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7771    2.1151   -1.3620 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0395    0.1519   -0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3503   -0.9316    0.7484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2998   -1.7038    1.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9768   -1.4456    0.8850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -0.3718    0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4248    0.0033   -0.2859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7792   -0.6088    0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5277    0.3213    0.7899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3507    1.0829   -0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7638    2.2944    0.7318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5241    3.1678    0.2180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3398    2.5293    2.0322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5614    0.1996   -0.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2799    0.0955    0.8511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0342   -1.1650   -0.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0550   -2.0588    0.3395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5740   -1.0240   -1.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1370   -2.2995   -1.5517 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7339    0.4216   -0.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4715    1.5295   -1.1684 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6553    3.0300   -0.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3808   -1.1652    1.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5248   -2.5609    1.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1665   -2.0663    1.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6920   -1.5009    0.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8565    1.4014   -0.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2121    3.4771    2.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1990    0.6586   -1.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7833   -0.7412    0.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6445   -1.5897   -1.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9396   -1.5390    1.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4951   -0.3084   -2.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6768   -2.9785   -1.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5242    1.7782   -1.4343 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  2  0
  7  8  1  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  2  0
 22 23  1  0
 22  4  1  0
 20 10  1  0
  3 24  1  0
  5 25  1  0
  6 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
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

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

Chemical Formula

C₁₃H₁₄O₁₀

Average Molecular Weight

330.245

Monoisotopic Molecular Weight

330.058696651

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C13H14O10/c14-6-4(11(18)19)2-1-3-5(6)22-13-9(17)7(15)8(16)10(23-13)12(20)21/h1-3,7-10,13-17H,(H,18,19)(H,20,21)

InChI Key

WEIFSGICBUHQQV-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
Hexose monosaccharide
O-glycosyl compound
Hydroxybenzoic acid
Salicylic acid or derivatives
Salicylic acid
Benzoic acid or derivatives
Benzoic acid
Phenoxy compound
Benzoyl
Phenol ether
Phenol
1-hydroxy-4-unsubstituted benzenoid
Beta-hydroxy acid
Hydroxy acid
Oxane
Benzenoid
Monosaccharide
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Pyran
Vinylogous acid
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

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 32966057)

Excreta

Biofluid or Excreta

Urine (PMID: 32966057)

Source

Endogenous

Endogenous (HMDB: HMDB0134102)

Exogenous

Food

Cocoa and cocoa product

Cocoa and cocoa products (HMDB: HMDB0134102)

Coffee and coffee product

Coffee product

Coffee products (HMDB: HMDB0134102)

Tea

Tea products (HMDB: HMDB0134102)

Fat and oil

Olive oil (HMDB: HMDB0134102)

Fruit

Fruits (HMDB: HMDB0134102)

Vegetable

Vegetables (HMDB: HMDB0134102)

Legumes (HMDB: HMDB0134102)

Cereal and cereal product

Cereal product

Whole grain cereal products (HMDB: HMDB0134102)

Nut

Nuts (HMDB: HMDB0134102)

Beverage

Alcoholic beverage

Red wine (HMDB: HMDB0134102)

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	-0.01	ALOGPS
logP	-0.27	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	2.35	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	173.98 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	69.29 m³·mol⁻¹	ChemAxon
Polarizability	29.21 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	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]+	176.127	31661259
DarkChem	[M-H]-	171.621	31661259
DeepCCS	[M+H]+	166.761	30932474
DeepCCS	[M-H]-	164.403	30932474
DeepCCS	[M-2H]-	197.288	30932474
DeepCCS	[M+Na]+	172.854	30932474
AllCCS	[M+H]+	173.8	32859911
AllCCS	[M+H-H2O]+	170.6	32859911
AllCCS	[M+NH4]+	176.7	32859911
AllCCS	[M+Na]+	177.5	32859911
AllCCS	[M-H]-	168.6	32859911
AllCCS	[M+Na-2H]-	168.3	32859911
AllCCS	[M+HCOO]-	168.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid	OC1C(O)C(OC2=CC=CC(C(O)=O)=C2O)OC(C1O)C(O)=O	4467.3	Standard polar	33892256
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid	OC1C(O)C(OC2=CC=CC(C(O)=O)=C2O)OC(C1O)C(O)=O	2938.6	Standard non polar	33892256
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid	OC1C(O)C(OC2=CC=CC(C(O)=O)=C2O)OC(C1O)C(O)=O	2817.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,1TMS,isomer #1	C[Si](C)(C)OC1C(O)C(OC2=CC=CC(C(=O)O)=C2O)OC(C(=O)O)C1O	2966.9	Semi standard non polar	33892256
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,1TMS,isomer #2	C[Si](C)(C)OC1C(OC2=CC=CC(C(=O)O)=C2O)OC(C(=O)O)C(O)C1O	2981.8	Semi standard non polar	33892256
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,1TMS,isomer #3	C[Si](C)(C)OC(=O)C1=CC=CC(OC2OC(C(=O)O)C(O)C(O)C2O)=C1O	2978.3	Semi standard non polar	33892256
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,1TMS,isomer #4	C[Si](C)(C)OC1=C(OC2OC(C(=O)O)C(O)C(O)C2O)C=CC=C1C(=O)O	2952.3	Semi standard non polar	33892256
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,1TMS,isomer #5	C[Si](C)(C)OC1C(C(=O)O)OC(OC2=CC=CC(C(=O)O)=C2O)C(O)C1O	2958.8	Semi standard non polar	33892256
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,1TMS,isomer #6	C[Si](C)(C)OC(=O)C1OC(OC2=CC=CC(C(=O)O)=C2O)C(O)C(O)C1O	2964.2	Semi standard non polar	33892256
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #1	C[Si](C)(C)OC1C(OC2=CC=CC(C(=O)O)=C2O)OC(C(=O)O)C(O)C1O[Si](C)(C)C	2955.9	Semi standard non polar	33892256
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #10	C[Si](C)(C)OC(=O)C1=CC=CC(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O)C2O)=C1O	2881.2	Semi standard non polar	33892256
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #11	C[Si](C)(C)OC(=O)C1=CC=CC(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O)=C1O	2892.4	Semi standard non polar	33892256
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #12	C[Si](C)(C)OC(=O)C1=CC=CC(OC2OC(C(=O)O)C(O)C(O)C2O)=C1O[Si](C)(C)C	2877.0	Semi standard non polar	33892256
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #13	C[Si](C)(C)OC(=O)C1OC(OC2=CC=CC(C(=O)O)=C2O[Si](C)(C)C)C(O)C(O)C1O	2878.9	Semi standard non polar	33892256
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #14	C[Si](C)(C)OC1=C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O)C=CC=C1C(=O)O	2902.5	Semi standard non polar	33892256
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #15	C[Si](C)(C)OC(=O)C1OC(OC2=CC=CC(C(=O)O)=C2O)C(O)C(O)C1O[Si](C)(C)C	2896.2	Semi standard non polar	33892256
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)C1=CC=CC(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O)=C1O	2914.6	Semi standard non polar	33892256
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #3	C[Si](C)(C)OC1=C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O)C=CC=C1C(=O)O	2901.3	Semi standard non polar	33892256
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #4	C[Si](C)(C)OC(=O)C1OC(OC2=CC=CC(C(=O)O)=C2O)C(O)C(O[Si](C)(C)C)C1O	2905.3	Semi standard non polar	33892256
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #5	C[Si](C)(C)OC1C(C(=O)O)OC(OC2=CC=CC(C(=O)O)=C2O)C(O)C1O[Si](C)(C)C	2943.3	Semi standard non polar	33892256
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #6	C[Si](C)(C)OC(=O)C1=CC=CC(OC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C)=C1O	2911.8	Semi standard non polar	33892256
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #7	C[Si](C)(C)OC1=C(OC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C)C=CC=C1C(=O)O	2913.0	Semi standard non polar	33892256
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #8	C[Si](C)(C)OC(=O)C1OC(OC2=CC=CC(C(=O)O)=C2O)C(O[Si](C)(C)C)C(O)C1O	2904.8	Semi standard non polar	33892256
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #9	C[Si](C)(C)OC1C(OC2=CC=CC(C(=O)O)=C2O)OC(C(=O)O)C(O[Si](C)(C)C)C1O	2937.9	Semi standard non polar	33892256
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC=CC(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1O	2887.4	Semi standard non polar	33892256
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #10	C[Si](C)(C)OC(=O)C1OC(OC2=CC=CC(C(=O)O)=C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2901.8	Semi standard non polar	33892256
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #11	C[Si](C)(C)OC(=O)C1=CC=CC(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=C1O	2848.5	Semi standard non polar	33892256
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #12	C[Si](C)(C)OC(=O)C1=CC=CC(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1O	2887.1	Semi standard non polar	33892256
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #13	C[Si](C)(C)OC(=O)C1=CC=CC(OC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C)=C1O[Si](C)(C)C	2860.7	Semi standard non polar	33892256
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #14	C[Si](C)(C)OC(=O)C1OC(OC2=CC=CC(C(=O)O)=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2888.8	Semi standard non polar	33892256
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #15	C[Si](C)(C)OC1=C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=CC=C1C(=O)O	2921.8	Semi standard non polar	33892256
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #16	C[Si](C)(C)OC(=O)C1OC(OC2=CC=CC(C(=O)O)=C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2916.4	Semi standard non polar	33892256
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #17	C[Si](C)(C)OC(=O)C1=CC=CC(OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=C1O	2843.3	Semi standard non polar	33892256
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #18	C[Si](C)(C)OC(=O)C1=CC=CC(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O)C2O)=C1O[Si](C)(C)C	2823.8	Semi standard non polar	33892256
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #19	C[Si](C)(C)OC(=O)C1=CC=CC(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O)=C1O[Si](C)(C)C	2847.6	Semi standard non polar	33892256
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #2	C[Si](C)(C)OC1=C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=CC=C1C(=O)O	2915.2	Semi standard non polar	33892256
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #20	C[Si](C)(C)OC(=O)C1OC(OC2=CC=CC(C(=O)O)=C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2871.0	Semi standard non polar	33892256
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)C1OC(OC2=CC=CC(C(=O)O)=C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2914.4	Semi standard non polar	33892256
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #4	C[Si](C)(C)OC1C(OC2=CC=CC(C(=O)O)=C2O)OC(C(=O)O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2953.7	Semi standard non polar	33892256
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #5	C[Si](C)(C)OC(=O)C1=CC=CC(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=C1O	2837.9	Semi standard non polar	33892256
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #6	C[Si](C)(C)OC(=O)C1=CC=CC(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1O	2876.0	Semi standard non polar	33892256
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #7	C[Si](C)(C)OC(=O)C1=CC=CC(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O)=C1O[Si](C)(C)C	2853.5	Semi standard non polar	33892256
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #8	C[Si](C)(C)OC(=O)C1OC(OC2=CC=CC(C(=O)O)=C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2854.5	Semi standard non polar	33892256
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #9	C[Si](C)(C)OC1=C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=CC=C1C(=O)O	2906.9	Semi standard non polar	33892256
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC=CC(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1O	2847.5	Semi standard non polar	33892256
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #10	C[Si](C)(C)OC(=O)C1OC(OC2=CC=CC(C(=O)O)=C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2871.7	Semi standard non polar	33892256
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #11	C[Si](C)(C)OC(=O)C1=CC=CC(OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1O	2873.9	Semi standard non polar	33892256
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #12	C[Si](C)(C)OC(=O)C1=CC=CC(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=C1O[Si](C)(C)C	2839.2	Semi standard non polar	33892256
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #13	C[Si](C)(C)OC(=O)C1=CC=CC(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1O[Si](C)(C)C	2882.9	Semi standard non polar	33892256
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #14	C[Si](C)(C)OC(=O)C1OC(OC2=CC=CC(C(=O)O)=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2904.7	Semi standard non polar	33892256
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #15	C[Si](C)(C)OC(=O)C1=CC=CC(OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=C1O[Si](C)(C)C	2835.3	Semi standard non polar	33892256
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #2	C[Si](C)(C)OC(=O)C1=CC=CC(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1O	2883.7	Semi standard non polar	33892256
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #3	C[Si](C)(C)OC(=O)C1=CC=CC(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1O[Si](C)(C)C	2862.4	Semi standard non polar	33892256
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #4	C[Si](C)(C)OC(=O)C1OC(OC2=CC=CC(C(=O)O)=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2889.9	Semi standard non polar	33892256
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #5	C[Si](C)(C)OC1=C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=CC=C1C(=O)O	2927.2	Semi standard non polar	33892256
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #6	C[Si](C)(C)OC(=O)C1OC(OC2=CC=CC(C(=O)O)=C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2934.6	Semi standard non polar	33892256
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #7	C[Si](C)(C)OC(=O)C1=CC=CC(OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1O	2834.6	Semi standard non polar	33892256
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #8	C[Si](C)(C)OC(=O)C1=CC=CC(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=C1O[Si](C)(C)C	2814.6	Semi standard non polar	33892256
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #9	C[Si](C)(C)OC(=O)C1=CC=CC(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1O[Si](C)(C)C	2861.2	Semi standard non polar	33892256
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC=CC(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)=C1O	2863.8	Semi standard non polar	33892256
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,5TMS,isomer #2	C[Si](C)(C)OC(=O)C1=CC=CC(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1O[Si](C)(C)C	2859.9	Semi standard non polar	33892256
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,5TMS,isomer #3	C[Si](C)(C)OC(=O)C1=CC=CC(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1O[Si](C)(C)C	2877.2	Semi standard non polar	33892256
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,5TMS,isomer #4	C[Si](C)(C)OC(=O)C1OC(OC2=CC=CC(C(=O)O)=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2912.7	Semi standard non polar	33892256
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,5TMS,isomer #5	C[Si](C)(C)OC(=O)C1=CC=CC(OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1O[Si](C)(C)C	2863.0	Semi standard non polar	33892256
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,5TMS,isomer #6	C[Si](C)(C)OC(=O)C1=CC=CC(OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1O[Si](C)(C)C	2894.3	Semi standard non polar	33892256
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,6TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC=CC(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)=C1O[Si](C)(C)C	2899.1	Semi standard non polar	33892256
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(O)C(OC2=CC=CC(C(=O)O)=C2O)OC(C(=O)O)C1O	3280.4	Semi standard non polar	33892256
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=CC(C(=O)O)=C2O)OC(C(=O)O)C(O)C1O	3278.6	Semi standard non polar	33892256
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC(OC2OC(C(=O)O)C(O)C(O)C2O)=C1O	3268.5	Semi standard non polar	33892256
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=C(OC2OC(C(=O)O)C(O)C(O)C2O)C=CC=C1C(=O)O	3241.4	Semi standard non polar	33892256
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(C(=O)O)OC(OC2=CC=CC(C(=O)O)=C2O)C(O)C1O	3253.8	Semi standard non polar	33892256
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC=CC(C(=O)O)=C2O)C(O)C(O)C1O	3249.2	Semi standard non polar	33892256
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=CC(C(=O)O)=C2O)OC(C(=O)O)C(O)C1O[Si](C)(C)C(C)(C)C	3457.2	Semi standard non polar	33892256
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=C1O	3401.7	Semi standard non polar	33892256
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1O	3414.0	Semi standard non polar	33892256
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC(OC2OC(C(=O)O)C(O)C(O)C2O)=C1O[Si](C)(C)C(C)(C)C	3384.0	Semi standard non polar	33892256
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC=CC(C(=O)O)=C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3379.4	Semi standard non polar	33892256
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=C(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=CC=C1C(=O)O	3390.1	Semi standard non polar	33892256
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC=CC(C(=O)O)=C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3411.7	Semi standard non polar	33892256
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1O	3438.3	Semi standard non polar	33892256
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=CC=C1C(=O)O	3406.2	Semi standard non polar	33892256
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC=CC(C(=O)O)=C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3422.0	Semi standard non polar	33892256
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(C(=O)O)OC(OC2=CC=CC(C(=O)O)=C2O)C(O)C1O[Si](C)(C)C(C)(C)C	3431.0	Semi standard non polar	33892256
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC(OC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1O	3428.8	Semi standard non polar	33892256
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=C(OC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=CC=C1C(=O)O	3408.3	Semi standard non polar	33892256
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC=CC(C(=O)O)=C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3414.4	Semi standard non polar	33892256
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=CC(C(=O)O)=C2O)OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C1O	3435.0	Semi standard non polar	33892256
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1O	3606.1	Semi standard non polar	33892256
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC=CC(C(=O)O)=C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3584.1	Semi standard non polar	33892256
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1O	3565.4	Semi standard non polar	33892256
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C1O	3592.5	Semi standard non polar	33892256
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC(OC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3530.3	Semi standard non polar	33892256
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC=CC(C(=O)O)=C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3547.4	Semi standard non polar	33892256
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=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=CC=C1C(=O)O	3566.2	Semi standard non polar	33892256
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC=CC(C(=O)O)=C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3596.9	Semi standard non polar	33892256
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1O	3564.5	Semi standard non polar	33892256
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=C1O[Si](C)(C)C(C)(C)C	3499.3	Semi standard non polar	33892256
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1O[Si](C)(C)C(C)(C)C	3523.2	Semi standard non polar	33892256
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=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=CC=C1C(=O)O	3578.1	Semi standard non polar	33892256
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC=CC(C(=O)O)=C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3540.5	Semi standard non polar	33892256
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC=CC(C(=O)O)=C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3599.8	Semi standard non polar	33892256
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=CC(C(=O)O)=C2O)OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3588.7	Semi standard non polar	33892256
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1O	3575.2	Semi standard non polar	33892256
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C1O	3593.4	Semi standard non polar	33892256
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1O[Si](C)(C)C(C)(C)C	3550.6	Semi standard non polar	33892256
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC=CC(C(=O)O)=C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3560.0	Semi standard non polar	33892256
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=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=CC=C1C(=O)O	3557.4	Semi standard non polar	33892256
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC(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)=C1O	3752.1	Semi standard non polar	33892256
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC=CC(C(=O)O)=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	3717.7	Semi standard non polar	33892256
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC(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)=C1O	3774.6	Semi standard non polar	33892256
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3668.5	Semi standard non polar	33892256
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3703.5	Semi standard non polar	33892256
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC=CC(C(=O)O)=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	3735.6	Semi standard non polar	33892256
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1O[Si](C)(C)C(C)(C)C	3677.3	Semi standard non polar	33892256
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC(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)=C1O	3760.5	Semi standard non polar	33892256
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	3707.8	Semi standard non polar	33892256
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC=CC(C(=O)O)=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	3720.6	Semi standard non polar	33892256
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=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=CC=C1C(=O)O	3723.1	Semi standard non polar	33892256
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC=CC(C(=O)O)=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	3755.4	Semi standard non polar	33892256
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC(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)=C1O	3754.8	Semi standard non polar	33892256
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1O[Si](C)(C)C(C)(C)C	3688.3	Semi standard non polar	33892256
6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=CC(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C1O[Si](C)(C)C(C)(C)C	3706.8	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-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (5 TMS) - 70eV, Positive	splash10-004i-1010019000-7a1924d7afa99db1ef38	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-08fr-9442000000-ec69f044f2058419df96	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (TBDMS_3_2) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (TBDMS_3_14) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (TBDMS_4_3) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (TBDMS_4_4) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (TBDMS_4_5) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (TBDMS_4_14) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-(3-carboxy-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-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS ("6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,#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-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 10V, Positive-QTOF	splash10-0bt9-0839000000-b895411081cef96b0f2a	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 20V, Positive-QTOF	splash10-0a4r-0900000000-c615177e21a4904456b2	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 40V, Positive-QTOF	splash10-0a4r-4900000000-a0b271e67321f6360d54	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 10V, Negative-QTOF	splash10-0fbi-1977000000-e17454de19d48a693688	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 20V, Negative-QTOF	splash10-0zg0-1951000000-95a1e2a3d3b1cfb17c6e	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 40V, Negative-QTOF	splash10-0pb9-2900000000-ba669665b25fbd165aae	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 10V, Positive-QTOF	splash10-01qi-0809000000-82396b485dfe8cd6b68d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 20V, Positive-QTOF	splash10-000i-0963000000-982a8a2682490f55b886	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 40V, Positive-QTOF	splash10-0550-3910000000-f2719af874d73539c62a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 10V, Negative-QTOF	splash10-0bt9-0927000000-f1f2d92a1087ee682629	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 20V, Negative-QTOF	splash10-0a4i-0900000000-a9fe88a8da0dc3526bfe	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 40V, Negative-QTOF	splash10-0a4i-3900000000-07ee7763243adf7ada02	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

FDB091118

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

131837848

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-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (HMDB0134102)

MOL for HMDB0134102 (6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for HMDB0134102 (6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for HMDB0134102 (6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for HMDB0134102 (6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for HMDB0134102 (6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for HMDB0134102 (6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for HMDB0134102 (6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for HMDB0134102 (6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for HMDB0134102 (6-(3-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for HMDB0134102 (6-(3-carboxy-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