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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2017-09-13 07:46:21 UTC

Update Date

2021-09-14 15:16:47 UTC

HMDB ID

HMDB0126444

Secondary Accession Numbers

None

Metabolite Identification

Common Name

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

Description

6-(4-carboxy-3-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. 6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 2,4-dihydroxybenzoic acid. 6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). This aromatic-OH-glucuronidation occurs in humans. It is generated by UDP-glucuronosyltransferase 1-1 (P22309) enzyme via an aromatic-OH-glucuronidation reaction.

Structure

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

HMDB0126444
     RDKit          3D
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
 37 38  0  0  0  0  0  0  0  0999 V2000
    6.5286    0.7504   -0.6641 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6387    0.0429   -0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1306   -1.0887    0.5331 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2164    0.2751   -0.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3687   -0.6445    0.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0106   -0.4758    0.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4254    0.5844   -0.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0710    0.7295   -0.2714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9314   -0.0486    0.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6549    0.7768    1.1411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9453    0.3969    1.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0701   -0.8964    2.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1830   -1.4048    2.3767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9545   -1.6564    2.4758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8162    0.4831    0.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3902    1.7479    0.0072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0093    0.2396   -1.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6237    1.4349   -1.7223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7781   -0.5893   -0.8507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1853   -1.9005   -0.6061 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2564    1.5015   -0.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6537    1.3450   -0.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4160    2.2975   -1.5275 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7545   -2.0036    0.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8346   -1.4943    0.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4041   -1.2148    0.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5003   -0.9140    0.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3690    1.1699    2.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9591   -2.6583    2.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6426   -0.2432    0.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2435    1.7533   -0.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6598   -0.3348   -1.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4068    1.8571   -2.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1947   -0.6155   -1.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4106   -2.4859   -0.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8340    2.3401   -1.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3853    2.3002   -1.5862 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  2  0
 12 14  1  0
 11 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  7 21  1  0
 21 22  2  0
 22 23  1  0
 22  4  1  0
 19  9  1  0
  3 24  1  0
  5 25  1  0
  6 26  1  0
  9 27  1  0
 11 28  1  0
 14 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


  Mrv1652308201906262D          

 23 24  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    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
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    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
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    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    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  2  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  5  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  4  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>
HMDB0126444

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1C(O)C(OC2=CC(O)=C(C=C2)C(O)=O)OC(C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H14O10/c14-6-3-4(1-2-5(6)11(18)19)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>
HTVZPXVZCIIMAA-UHFFFAOYSA-N

> <FORMULA>
C13H14O10

> <MOLECULAR_WEIGHT>
330.245

> <EXACT_MASS>
330.058696651

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
29.337290009669985

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.15

> <JCHEM_LOGP>
-0.2740954746666665

> <ALOGPS_LOGS>
-1.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.2674238119224484

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6517056614401517

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868267697203656

> <JCHEM_POLAR_SURFACE_AREA>
173.98

> <JCHEM_REFRACTIVITY>
69.2878

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.39e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0126444
     RDKit          3D
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
 37 38  0  0  0  0  0  0  0  0999 V2000
    6.5286    0.7504   -0.6641 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6387    0.0429   -0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1306   -1.0887    0.5331 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2164    0.2751   -0.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3687   -0.6445    0.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0106   -0.4758    0.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4254    0.5844   -0.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0710    0.7295   -0.2714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9314   -0.0486    0.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6549    0.7768    1.1411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9453    0.3969    1.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0701   -0.8964    2.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1830   -1.4048    2.3767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9545   -1.6564    2.4758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8162    0.4831    0.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3902    1.7479    0.0072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0093    0.2396   -1.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6237    1.4349   -1.7223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7781   -0.5893   -0.8507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1853   -1.9005   -0.6061 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2564    1.5015   -0.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6537    1.3450   -0.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4160    2.2975   -1.5275 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7545   -2.0036    0.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8346   -1.4943    0.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4041   -1.2148    0.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5003   -0.9140    0.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3690    1.1699    2.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9591   -2.6583    2.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6426   -0.2432    0.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2435    1.7533   -0.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6598   -0.3348   -1.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4068    1.8571   -2.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1947   -0.6155   -1.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4106   -2.4859   -0.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8340    2.3401   -1.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3853    2.3002   -1.5862 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  2  0
 12 14  1  0
 11 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  7 21  1  0
 21 22  2  0
 22 23  1  0
 22  4  1  0
 19  9  1  0
  3 24  1  0
  5 25  1  0
  6 26  1  0
  9 27  1  0
 11 28  1  0
 14 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                                 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       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334   6.930   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      -5.335   1.540   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   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -4.001   6.930   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -2.667   9.240   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       0.000   9.240   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    4                                                       
CONECT    2    1    5                                                       
CONECT    3    4    6                                                       
CONECT    4    1    3   22                                                  
CONECT    5    2    6   11                                                  
CONECT    6    3    5   14                                                  
CONECT    7    8    9   15                                                  
CONECT    8    7   10   16                                                  
CONECT    9    7   13   17                                                  
CONECT   10    8   12   23                                                  
CONECT   11    5   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    4   13                                                       
CONECT   23   10   13                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

COMPND    HMDB0126444
HETATM    1  O1  UNL     1       6.529   0.750  -0.664  1.00  0.00           O  
HETATM    2  C1  UNL     1       5.639   0.043  -0.160  1.00  0.00           C  
HETATM    3  O2  UNL     1       6.131  -1.089   0.533  1.00  0.00           O  
HETATM    4  C2  UNL     1       4.216   0.275  -0.225  1.00  0.00           C  
HETATM    5  C3  UNL     1       3.369  -0.645   0.412  1.00  0.00           C  
HETATM    6  C4  UNL     1       2.011  -0.476   0.384  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.425   0.584  -0.258  1.00  0.00           C  
HETATM    8  O3  UNL     1       0.071   0.730  -0.271  1.00  0.00           O  
HETATM    9  C6  UNL     1      -0.931  -0.049   0.284  1.00  0.00           C  
HETATM   10  O4  UNL     1      -1.655   0.777   1.141  1.00  0.00           O  
HETATM   11  C7  UNL     1      -2.945   0.397   1.374  1.00  0.00           C  
HETATM   12  C8  UNL     1      -3.070  -0.896   2.081  1.00  0.00           C  
HETATM   13  O5  UNL     1      -4.183  -1.405   2.377  1.00  0.00           O  
HETATM   14  O6  UNL     1      -1.955  -1.656   2.476  1.00  0.00           O  
HETATM   15  C9  UNL     1      -3.816   0.483   0.135  1.00  0.00           C  
HETATM   16  O7  UNL     1      -4.390   1.748   0.007  1.00  0.00           O  
HETATM   17  C10 UNL     1      -3.009   0.240  -1.121  1.00  0.00           C  
HETATM   18  O8  UNL     1      -2.624   1.435  -1.722  1.00  0.00           O  
HETATM   19  C11 UNL     1      -1.778  -0.589  -0.851  1.00  0.00           C  
HETATM   20  O9  UNL     1      -2.185  -1.901  -0.606  1.00  0.00           O  
HETATM   21  C12 UNL     1       2.256   1.502  -0.893  1.00  0.00           C  
HETATM   22  C13 UNL     1       3.654   1.345  -0.875  1.00  0.00           C  
HETATM   23  O10 UNL     1       4.416   2.297  -1.528  1.00  0.00           O  
HETATM   24  H1  UNL     1       5.755  -2.004   0.299  1.00  0.00           H  
HETATM   25  H2  UNL     1       3.835  -1.494   0.927  1.00  0.00           H  
HETATM   26  H3  UNL     1       1.404  -1.215   0.891  1.00  0.00           H  
HETATM   27  H4  UNL     1      -0.500  -0.914   0.811  1.00  0.00           H  
HETATM   28  H5  UNL     1      -3.369   1.170   2.082  1.00  0.00           H  
HETATM   29  H6  UNL     1      -1.959  -2.658   2.277  1.00  0.00           H  
HETATM   30  H7  UNL     1      -4.643  -0.243   0.263  1.00  0.00           H  
HETATM   31  H8  UNL     1      -5.244   1.753  -0.456  1.00  0.00           H  
HETATM   32  H9  UNL     1      -3.660  -0.335  -1.809  1.00  0.00           H  
HETATM   33  H10 UNL     1      -3.407   1.857  -2.159  1.00  0.00           H  
HETATM   34  H11 UNL     1      -1.195  -0.615  -1.796  1.00  0.00           H  
HETATM   35  H12 UNL     1      -1.411  -2.486  -0.373  1.00  0.00           H  
HETATM   36  H13 UNL     1       1.834   2.340  -1.403  1.00  0.00           H  
HETATM   37  H14 UNL     1       5.385   2.300  -1.586  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   21
CONECT    8    9
CONECT    9   10   19   27
CONECT   10   11
CONECT   11   12   15   28
CONECT   12   13   13   14
CONECT   14   29
CONECT   15   16   17   30
CONECT   16   31
CONECT   17   18   19   32
CONECT   18   33
CONECT   19   20   34
CONECT   20   35
CONECT   21   22   22   36
CONECT   22   23
CONECT   23   37
END

HMDB0126444
     RDKit          3D
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
 37 38  0  0  0  0  0  0  0  0999 V2000
    6.5286    0.7504   -0.6641 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6387    0.0429   -0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1306   -1.0887    0.5331 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2164    0.2751   -0.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3687   -0.6445    0.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0106   -0.4758    0.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4254    0.5844   -0.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0710    0.7295   -0.2714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9314   -0.0486    0.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6549    0.7768    1.1411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9453    0.3969    1.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0701   -0.8964    2.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1830   -1.4048    2.3767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9545   -1.6564    2.4758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8162    0.4831    0.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3902    1.7479    0.0072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0093    0.2396   -1.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6237    1.4349   -1.7223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7781   -0.5893   -0.8507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1853   -1.9005   -0.6061 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2564    1.5015   -0.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6537    1.3450   -0.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4160    2.2975   -1.5275 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7545   -2.0036    0.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8346   -1.4943    0.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4041   -1.2148    0.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5003   -0.9140    0.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3690    1.1699    2.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9591   -2.6583    2.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6426   -0.2432    0.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2435    1.7533   -0.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6598   -0.3348   -1.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4068    1.8571   -2.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1947   -0.6155   -1.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4106   -2.4859   -0.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8340    2.3401   -1.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3853    2.3002   -1.5862 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  2  0
 12 14  1  0
 11 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
  7 21  1  0
 21 22  2  0
 22 23  1  0
 22  4  1  0
 19  9  1  0
  3 24  1  0
  5 25  1  0
  6 26  1  0
  9 27  1  0
 11 28  1  0
 14 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-(4-Carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₁₃H₁₄O₁₀

Average Molecular Weight

330.245

Monoisotopic Molecular Weight

330.058696651

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

OC1C(O)C(OC2=CC(O)=C(C=C2)C(O)=O)OC(C1O)C(O)=O

InChI Identifier

InChI=1S/C13H14O10/c14-6-3-4(1-2-5(6)11(18)19)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

HTVZPXVZCIIMAA-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
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
Hexose monosaccharide
O-glycosyl compound
Hydroxybenzoic acid
Salicylic acid
Salicylic acid or derivatives
Benzoic acid or derivatives
Benzoic acid
Phenoxy compound
Benzoyl
Phenol ether
Beta-hydroxy acid
Phenol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Benzenoid
Hydroxy acid
Monosaccharide
Pyran
Oxane
Vinylogous acid
Secondary alcohol
Carboxylic acid
Carboxylic acid derivative
Organoheterocyclic compound
Acetal
Polyol
Oxacycle
Alcohol
Carbonyl group
Organic oxide
Hydrocarbon derivative
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: HMDB0126444)

Exogenous

Food

Cocoa and cocoa product

Cocoa and cocoa products (HMDB: HMDB0126444)

Coffee and coffee product

Coffee product

Coffee products (HMDB: HMDB0126444)

Tea

Tea products (HMDB: HMDB0126444)

Fat and oil

Olive oil (HMDB: HMDB0126444)

Fruit

Fruits (HMDB: HMDB0126444)

Vegetable

Vegetables (HMDB: HMDB0126444)

Legumes (HMDB: HMDB0126444)

Cereal and cereal product

Cereal product

Whole grain cereal products (HMDB: HMDB0126444)

Nut

Nuts (HMDB: HMDB0126444)

Beverage

Alcoholic beverage

Red wine (HMDB: HMDB0126444)

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	-0.15	ALOGPS
logP	-0.27	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	2.65	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	29.34 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]+	175.706	31661259
DarkChem	[M-H]-	170.775	31661259
DeepCCS	[M+H]+	168.657	30932474
DeepCCS	[M-H]-	166.299	30932474
DeepCCS	[M-2H]-	199.313	30932474
DeepCCS	[M+Na]+	174.75	30932474
AllCCS	[M+H]+	173.8	32859911
AllCCS	[M+H-H2O]+	170.7	32859911
AllCCS	[M+NH4]+	176.7	32859911
AllCCS	[M+Na]+	177.5	32859911
AllCCS	[M-H]-	169.2	32859911
AllCCS	[M+Na-2H]-	168.9	32859911
AllCCS	[M+HCOO]-	168.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid	OC1C(O)C(OC2=CC(O)=C(C=C2)C(O)=O)OC(C1O)C(O)=O	4469.0	Standard polar	33892256
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid	OC1C(O)C(OC2=CC(O)=C(C=C2)C(O)=O)OC(C1O)C(O)=O	2986.0	Standard non polar	33892256
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid	OC1C(O)C(OC2=CC(O)=C(C=C2)C(O)=O)OC(C1O)C(O)=O	2875.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,1TMS,isomer #1	C[Si](C)(C)OC1C(O)C(OC2=CC=C(C(=O)O)C(O)=C2)OC(C(=O)O)C1O	3060.5	Semi standard non polar	33892256
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,1TMS,isomer #2	C[Si](C)(C)OC1C(OC2=CC=C(C(=O)O)C(O)=C2)OC(C(=O)O)C(O)C1O	3063.2	Semi standard non polar	33892256
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,1TMS,isomer #3	C[Si](C)(C)OC1=CC(OC2OC(C(=O)O)C(O)C(O)C2O)=CC=C1C(=O)O	3058.5	Semi standard non polar	33892256
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,1TMS,isomer #4	C[Si](C)(C)OC(=O)C1=CC=C(OC2OC(C(=O)O)C(O)C(O)C2O)C=C1O	3059.6	Semi standard non polar	33892256
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,1TMS,isomer #5	C[Si](C)(C)OC1C(C(=O)O)OC(OC2=CC=C(C(=O)O)C(O)=C2)C(O)C1O	3046.8	Semi standard non polar	33892256
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,1TMS,isomer #6	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(C(=O)O)C(O)=C2)C(O)C(O)C1O	3063.5	Semi standard non polar	33892256
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #1	C[Si](C)(C)OC1C(OC2=CC=C(C(=O)O)C(O)=C2)OC(C(=O)O)C(O)C1O[Si](C)(C)C	3010.7	Semi standard non polar	33892256
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #10	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(C(=O)O)C(O[Si](C)(C)C)=C2)C(O)C(O)C1O	2992.4	Semi standard non polar	33892256
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #11	C[Si](C)(C)OC1=CC(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O)=CC=C1C(=O)O	3010.2	Semi standard non polar	33892256
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #12	C[Si](C)(C)OC(=O)C1=CC=C(OC2OC(C(=O)O)C(O)C(O)C2O)C=C1O[Si](C)(C)C	2982.4	Semi standard non polar	33892256
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #13	C[Si](C)(C)OC(=O)C1=CC=C(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O)C2O)C=C1O	2954.5	Semi standard non polar	33892256
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #14	C[Si](C)(C)OC(=O)C1=CC=C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O)C=C1O	2967.0	Semi standard non polar	33892256
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #15	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(C(=O)O)C(O)=C2)C(O)C(O)C1O[Si](C)(C)C	2973.5	Semi standard non polar	33892256
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)C1=CC=C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O)C=C1O	2969.3	Semi standard non polar	33892256
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #3	C[Si](C)(C)OC1=CC(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O)=CC=C1C(=O)O	3007.9	Semi standard non polar	33892256
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #4	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(C(=O)O)C(O)=C2)C(O)C(O[Si](C)(C)C)C1O	2976.0	Semi standard non polar	33892256
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #5	C[Si](C)(C)OC1C(C(=O)O)OC(OC2=CC=C(C(=O)O)C(O)=C2)C(O)C1O[Si](C)(C)C	2999.5	Semi standard non polar	33892256
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #6	C[Si](C)(C)OC(=O)C1=CC=C(OC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C)C=C1O	2976.3	Semi standard non polar	33892256
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #7	C[Si](C)(C)OC1=CC(OC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C)=CC=C1C(=O)O	3019.2	Semi standard non polar	33892256
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #8	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(C(=O)O)C(O)=C2)C(O[Si](C)(C)C)C(O)C1O	2984.5	Semi standard non polar	33892256
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #9	C[Si](C)(C)OC1C(OC2=CC=C(C(=O)O)C(O)=C2)OC(C(=O)O)C(O[Si](C)(C)C)C1O	3005.2	Semi standard non polar	33892256
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC=C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O	2934.3	Semi standard non polar	33892256
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #10	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(C(=O)O)C(O)=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2943.8	Semi standard non polar	33892256
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #11	C[Si](C)(C)OC(=O)C1=CC=C(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C=C1O	2879.6	Semi standard non polar	33892256
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #12	C[Si](C)(C)OC(=O)C1=CC=C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1O	2943.4	Semi standard non polar	33892256
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #13	C[Si](C)(C)OC(=O)C1=CC=C(OC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C)C=C1O[Si](C)(C)C	2904.3	Semi standard non polar	33892256
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #14	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(C(=O)O)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O)C1O	2960.9	Semi standard non polar	33892256
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #15	C[Si](C)(C)OC1=CC(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=CC=C1C(=O)O	2995.5	Semi standard non polar	33892256
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #16	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(C(=O)O)C(O)=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2968.4	Semi standard non polar	33892256
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #17	C[Si](C)(C)OC(=O)C1=CC=C(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O)C2O)C=C1O[Si](C)(C)C	2877.1	Semi standard non polar	33892256
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #18	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(C(=O)O)C(O[Si](C)(C)C)=C2)C(O)C(O)C1O[Si](C)(C)C	2945.9	Semi standard non polar	33892256
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #19	C[Si](C)(C)OC(=O)C1=CC=C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O)C=C1O[Si](C)(C)C	2889.3	Semi standard non polar	33892256
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #2	C[Si](C)(C)OC1=CC(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1C(=O)O	2994.7	Semi standard non polar	33892256
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #20	C[Si](C)(C)OC(=O)C1=CC=C(OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C=C1O	2878.0	Semi standard non polar	33892256
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(C(=O)O)C(O)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2960.9	Semi standard non polar	33892256
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #4	C[Si](C)(C)OC1C(OC2=CC=C(C(=O)O)C(O)=C2)OC(C(=O)O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3009.8	Semi standard non polar	33892256
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #5	C[Si](C)(C)OC(=O)C1=CC=C(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C=C1O	2874.4	Semi standard non polar	33892256
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #6	C[Si](C)(C)OC(=O)C1=CC=C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1O	2929.8	Semi standard non polar	33892256
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #7	C[Si](C)(C)OC(=O)C1=CC=C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O)C=C1O[Si](C)(C)C	2888.8	Semi standard non polar	33892256
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #8	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(C(=O)O)C(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C1O	2933.3	Semi standard non polar	33892256
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #9	C[Si](C)(C)OC1=CC(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=CC=C1C(=O)O	2981.4	Semi standard non polar	33892256
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC=C(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O	2885.3	Semi standard non polar	33892256
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #10	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(C(=O)O)C(O[Si](C)(C)C)=C2)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2937.0	Semi standard non polar	33892256
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #11	C[Si](C)(C)OC(=O)C1=CC=C(OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1O	2905.7	Semi standard non polar	33892256
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #12	C[Si](C)(C)OC(=O)C1=CC=C(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)C=C1O[Si](C)(C)C	2862.1	Semi standard non polar	33892256
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #13	C[Si](C)(C)OC(=O)C1=CC=C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1O[Si](C)(C)C	2926.1	Semi standard non polar	33892256
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #14	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(C(=O)O)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2963.8	Semi standard non polar	33892256
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #15	C[Si](C)(C)OC(=O)C1=CC=C(OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)C=C1O[Si](C)(C)C	2866.6	Semi standard non polar	33892256
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #2	C[Si](C)(C)OC(=O)C1=CC=C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O	2941.7	Semi standard non polar	33892256
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #3	C[Si](C)(C)OC(=O)C1=CC=C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O[Si](C)(C)C	2906.1	Semi standard non polar	33892256
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #4	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(C(=O)O)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2950.8	Semi standard non polar	33892256
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #5	C[Si](C)(C)OC1=CC(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=CC=C1C(=O)O	2993.3	Semi standard non polar	33892256
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #6	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(C(=O)O)C(O)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2974.7	Semi standard non polar	33892256
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #7	C[Si](C)(C)OC(=O)C1=CC=C(OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1O	2871.0	Semi standard non polar	33892256
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #8	C[Si](C)(C)OC(=O)C1=CC=C(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)C=C1O[Si](C)(C)C	2862.5	Semi standard non polar	33892256
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #9	C[Si](C)(C)OC(=O)C1=CC=C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1O[Si](C)(C)C	2912.5	Semi standard non polar	33892256
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC=C(OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O	2901.5	Semi standard non polar	33892256
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,5TMS,isomer #2	C[Si](C)(C)OC(=O)C1=CC=C(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O[Si](C)(C)C	2905.6	Semi standard non polar	33892256
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,5TMS,isomer #3	C[Si](C)(C)OC(=O)C1=CC=C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O[Si](C)(C)C	2925.0	Semi standard non polar	33892256
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,5TMS,isomer #4	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(C(=O)O)C(O[Si](C)(C)C)=C2)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2975.1	Semi standard non polar	33892256
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,5TMS,isomer #5	C[Si](C)(C)OC(=O)C1=CC=C(OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)C=C1O[Si](C)(C)C	2903.3	Semi standard non polar	33892256
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,5TMS,isomer #6	C[Si](C)(C)OC(=O)C1=CC=C(OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)C=C1O[Si](C)(C)C	2926.8	Semi standard non polar	33892256
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,6TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC=C(OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1O[Si](C)(C)C	2936.6	Semi standard non polar	33892256
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(O)C(OC2=CC=C(C(=O)O)C(O)=C2)OC(C(=O)O)C1O	3367.0	Semi standard non polar	33892256
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=C(C(=O)O)C(O)=C2)OC(C(=O)O)C(O)C1O	3358.5	Semi standard non polar	33892256
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(C(=O)O)C(O)C(O)C2O)=CC=C1C(=O)O	3330.9	Semi standard non polar	33892256
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(OC2OC(C(=O)O)C(O)C(O)C2O)C=C1O	3353.0	Semi standard non polar	33892256
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(C(=O)O)OC(OC2=CC=C(C(=O)O)C(O)=C2)C(O)C1O	3331.3	Semi standard non polar	33892256
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC=C(C(=O)O)C(O)=C2)C(O)C(O)C1O	3345.7	Semi standard non polar	33892256
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=C(C(=O)O)C(O)=C2)OC(C(=O)O)C(O)C1O[Si](C)(C)C(C)(C)C	3522.0	Semi standard non polar	33892256
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC=C(C(=O)O)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O)C1O	3445.4	Semi standard non polar	33892256
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=CC=C1C(=O)O	3455.9	Semi standard non polar	33892256
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(OC2OC(C(=O)O)C(O)C(O)C2O)C=C1O[Si](C)(C)C(C)(C)C	3457.0	Semi standard non polar	33892256
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C=C1O	3451.8	Semi standard non polar	33892256
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1O	3472.7	Semi standard non polar	33892256
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC=C(C(=O)O)C(O)=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3469.7	Semi standard non polar	33892256
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1O	3497.5	Semi standard non polar	33892256
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1C(=O)O	3480.3	Semi standard non polar	33892256
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC=C(C(=O)O)C(O)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3486.0	Semi standard non polar	33892256
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(C(=O)O)OC(OC2=CC=C(C(=O)O)C(O)=C2)C(O)C1O[Si](C)(C)C(C)(C)C	3495.9	Semi standard non polar	33892256
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(OC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1O	3482.1	Semi standard non polar	33892256
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1C(=O)O	3484.0	Semi standard non polar	33892256
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC=C(C(=O)O)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3476.4	Semi standard non polar	33892256
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=C(C(=O)O)C(O)=C2)OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C1O	3504.0	Semi standard non polar	33892256
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1O	3631.5	Semi standard non polar	33892256
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC=C(C(=O)O)C(O)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3628.3	Semi standard non polar	33892256
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1O	3590.1	Semi standard non polar	33892256
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1O	3624.3	Semi standard non polar	33892256
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(OC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	3589.1	Semi standard non polar	33892256
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC=C(C(=O)O)C(O[Si](C)(C)C(C)(C)C)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3605.2	Semi standard non polar	33892256
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=CC=C1C(=O)O	3635.5	Semi standard non polar	33892256
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC=C(C(=O)O)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3651.8	Semi standard non polar	33892256
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)C=C1O[Si](C)(C)C(C)(C)C	3563.1	Semi standard non polar	33892256
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC=C(C(=O)O)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3597.2	Semi standard non polar	33892256
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1O[Si](C)(C)C(C)(C)C	3588.0	Semi standard non polar	33892256
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=CC=C1C(=O)O	3644.5	Semi standard non polar	33892256
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1O	3595.3	Semi standard non polar	33892256
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC=C(C(=O)O)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3635.7	Semi standard non polar	33892256
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(OC2=CC=C(C(=O)O)C(O)=C2)OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3658.0	Semi standard non polar	33892256
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1O	3601.0	Semi standard non polar	33892256
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1O	3622.2	Semi standard non polar	33892256
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1O[Si](C)(C)C(C)(C)C	3619.6	Semi standard non polar	33892256
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC=C(C(=O)O)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3625.2	Semi standard non polar	33892256
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=CC=C1C(=O)O	3627.3	Semi standard non polar	33892256
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1O	3774.6	Semi standard non polar	33892256
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC=C(C(=O)O)C(O[Si](C)(C)C(C)(C)C)=C2)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3784.5	Semi standard non polar	33892256
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1O	3805.8	Semi standard non polar	33892256
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	3720.3	Semi standard non polar	33892256
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	3752.9	Semi standard non polar	33892256
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC=C(C(=O)O)C(O[Si](C)(C)C(C)(C)C)=C2)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3799.3	Semi standard non polar	33892256
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)C=C1O[Si](C)(C)C(C)(C)C	3726.6	Semi standard non polar	33892256
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1O	3772.3	Semi standard non polar	33892256
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	3751.5	Semi standard non polar	33892256
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC=C(C(=O)O)C(O[Si](C)(C)C(C)(C)C)=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3780.7	Semi standard non polar	33892256
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=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)=CC=C1C(=O)O	3780.6	Semi standard non polar	33892256
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC=C(C(=O)O)C(O)=C2)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3789.8	Semi standard non polar	33892256
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1O	3783.5	Semi standard non polar	33892256
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1O[Si](C)(C)C(C)(C)C	3740.3	Semi standard non polar	33892256
6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)C=C1O[Si](C)(C)C(C)(C)C	3753.1	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-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (5 TMS) - 70eV, Positive	splash10-004i-1010019000-23396b94e69866b4ca8e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0bt9-9332000000-f74c5afe3bf60c69b5bb	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 10V, Positive-QTOF	splash10-08g0-0839000000-8cfc4aeca03f0b4ec3f6	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 20V, Positive-QTOF	splash10-052r-0910000000-ba05f6ca2b52b4cce3c7	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 40V, Positive-QTOF	splash10-052r-3900000000-4076e33e6ba2774d6e6e	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 10V, Negative-QTOF	splash10-0fbi-1978000000-62978a35f7f90ca2011b	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 20V, Negative-QTOF	splash10-0zg0-1951000000-0f4875b15886a3c29cdc	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 40V, Negative-QTOF	splash10-0pb9-3900000000-2d774df24a14635b9f02	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 10V, Positive-QTOF	splash10-06si-0619000000-423df63f66580bfc422f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 20V, Positive-QTOF	splash10-01pa-0942000000-9c2fc68f3e18767f2b3b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 40V, Positive-QTOF	splash10-03ka-5930000000-d068ac7d0e3c4e8cbb79	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 10V, Negative-QTOF	splash10-116r-0916000000-c7b7d291d6e13db7fd80	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 20V, Negative-QTOF	splash10-0zfr-2911000000-56c2e5b2fdea4d642d9a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 40V, Negative-QTOF	splash10-0rl3-7900000000-8c9b60a5cf33b5190e63	2021-09-24	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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131832862

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-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (HMDB0126444)

MOL for HMDB0126444 (6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for HMDB0126444 (6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for HMDB0126444 (6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for HMDB0126444 (6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for HMDB0126444 (6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for HMDB0126444 (6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for HMDB0126444 (6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for HMDB0126444 (6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for HMDB0126444 (6-(4-carboxy-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for HMDB0126444 (6-(4-carboxy-3-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