Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2017-09-12 18:56:58 UTC

Update Date

2021-09-14 15:16:47 UTC

HMDB ID

HMDB0124990

Secondary Accession Numbers

None

Metabolite Identification

Common Name

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

Description

6-(4-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. 6-(4-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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

HMDB0124990
     RDKit          3D
6-(4-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
 37 38  0  0  0  0  0  0  0  0999 V2000
    6.3108   -0.8383   -1.5235 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2174   -1.4144   -1.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1589   -2.6389   -2.2896 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0007   -0.8016   -1.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7580   -1.4300   -1.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6152   -0.8253   -0.8574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6454    0.4012   -0.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5429    1.0644    0.2671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7861    0.6344    0.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2051    0.4744    1.5515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5668    0.3382    1.6802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8177   -0.7508    2.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9103   -1.3874    3.2419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1439   -1.0532    2.9474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2651   -0.0398    0.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9783   -1.3563    0.0484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0126    0.9255   -0.7186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9481    0.2274   -1.9277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6828    1.5986   -0.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8139    2.8025    0.1712 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8842    1.0086   -0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9522    2.2415    0.5355 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0513    0.4148   -0.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8284   -3.3743   -2.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7753   -2.3848   -1.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6950   -1.3336   -0.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8909   -0.3374   -0.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0596    1.2458    2.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7306   -0.5495    3.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3672   -0.0063    0.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5431   -1.8027    0.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7978    1.7189   -0.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6980   -0.7143   -1.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2470    1.8109   -1.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0971    2.8915    0.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1165    2.6849    0.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0096    0.9124   -0.4384 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  1  0
 21 23  2  0
 23  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
 22 36  1  0
 23 37  1  0
M  END


  Mrv1652308171915182D          

 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
    1.4289    2.4750    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
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    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
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    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    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   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
   -1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    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  3  1  0  0  0  0
  6  2  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  4  1  0  0  0  0
 12 10  1  0  0  0  0
 13  9  1  0  0  0  0
 14  5  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  6  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>
HMDB0124990

> <DATABASE_NAME>
hmdb

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

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

> <FORMULA>
C13H14O10

> <MOLECULAR_WEIGHT>
330.245

> <EXACT_MASS>
330.058696651

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
29.345078402710676

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.06

> <JCHEM_LOGP>
-0.9240954746666665

> <ALOGPS_LOGS>
-1.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.12727018545425

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.852048226812377

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868279752816884

> <JCHEM_POLAR_SURFACE_AREA>
173.98

> <JCHEM_REFRACTIVITY>
69.2878

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.50e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0124990
     RDKit          3D
6-(4-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
 37 38  0  0  0  0  0  0  0  0999 V2000
    6.3108   -0.8383   -1.5235 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2174   -1.4144   -1.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1589   -2.6389   -2.2896 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0007   -0.8016   -1.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7580   -1.4300   -1.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6152   -0.8253   -0.8574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6454    0.4012   -0.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5429    1.0644    0.2671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7861    0.6344    0.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2051    0.4744    1.5515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5668    0.3382    1.6802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8177   -0.7508    2.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9103   -1.3874    3.2419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1439   -1.0532    2.9474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2651   -0.0398    0.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9783   -1.3563    0.0484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0126    0.9255   -0.7186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9481    0.2274   -1.9277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6828    1.5986   -0.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8139    2.8025    0.1712 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8842    1.0086   -0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9522    2.2415    0.5355 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0513    0.4148   -0.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8284   -3.3743   -2.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7753   -2.3848   -1.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6950   -1.3336   -0.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8909   -0.3374   -0.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0596    1.2458    2.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7306   -0.5495    3.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3672   -0.0063    0.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5431   -1.8027    0.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7978    1.7189   -0.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6980   -0.7143   -1.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2470    1.8109   -1.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0971    2.8915    0.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1165    2.6849    0.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0096    0.9124   -0.4384 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  1  0
 21 23  2  0
 23  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
 22 36  1  0
 23 37  1  0
M  END

HEADER    PROTEIN                                 17-AUG-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-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       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  10.780   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   9.240   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  13.090   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -1.334  11.550   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       4.001  11.550   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -2.667   9.240   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       4.001   8.470   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       1.334   8.470   0.000  0.00  0.00           O+0
CONECT    1    2    4                                                       
CONECT    2    1    6                                                       
CONECT    3    4    5                                                       
CONECT    4    1    3   11                                                  
CONECT    5    3    6   14                                                  
CONECT    6    2    5   22                                                  
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    5                                                            
CONECT   15    7                                                            
CONECT   16    8                                                            
CONECT   17    9                                                            
CONECT   18   11                                                            
CONECT   19   11                                                            
CONECT   20   12                                                            
CONECT   21   12                                                            
CONECT   22    6   13                                                       
CONECT   23   10   13                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

COMPND    HMDB0124990
HETATM    1  O1  UNL     1       6.311  -0.838  -1.523  1.00  0.00           O  
HETATM    2  C1  UNL     1       5.217  -1.414  -1.667  1.00  0.00           C  
HETATM    3  O2  UNL     1       5.159  -2.639  -2.290  1.00  0.00           O  
HETATM    4  C2  UNL     1       4.001  -0.802  -1.180  1.00  0.00           C  
HETATM    5  C3  UNL     1       2.758  -1.430  -1.330  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.615  -0.825  -0.857  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.645   0.401  -0.230  1.00  0.00           C  
HETATM    8  O3  UNL     1       0.543   1.064   0.267  1.00  0.00           O  
HETATM    9  C6  UNL     1      -0.786   0.634   0.232  1.00  0.00           C  
HETATM   10  O4  UNL     1      -1.205   0.474   1.552  1.00  0.00           O  
HETATM   11  C7  UNL     1      -2.567   0.338   1.680  1.00  0.00           C  
HETATM   12  C8  UNL     1      -2.818  -0.751   2.668  1.00  0.00           C  
HETATM   13  O5  UNL     1      -1.910  -1.387   3.242  1.00  0.00           O  
HETATM   14  O6  UNL     1      -4.144  -1.053   2.947  1.00  0.00           O  
HETATM   15  C9  UNL     1      -3.265  -0.040   0.410  1.00  0.00           C  
HETATM   16  O7  UNL     1      -2.978  -1.356   0.048  1.00  0.00           O  
HETATM   17  C10 UNL     1      -3.013   0.926  -0.719  1.00  0.00           C  
HETATM   18  O8  UNL     1      -2.948   0.227  -1.928  1.00  0.00           O  
HETATM   19  C11 UNL     1      -1.683   1.599  -0.515  1.00  0.00           C  
HETATM   20  O9  UNL     1      -1.814   2.802   0.171  1.00  0.00           O  
HETATM   21  C12 UNL     1       2.884   1.009  -0.090  1.00  0.00           C  
HETATM   22  O10 UNL     1       2.952   2.241   0.536  1.00  0.00           O  
HETATM   23  C13 UNL     1       4.051   0.415  -0.560  1.00  0.00           C  
HETATM   24  H1  UNL     1       5.828  -3.374  -2.101  1.00  0.00           H  
HETATM   25  H2  UNL     1       2.775  -2.385  -1.824  1.00  0.00           H  
HETATM   26  H3  UNL     1       0.695  -1.334  -0.990  1.00  0.00           H  
HETATM   27  H4  UNL     1      -0.891  -0.337  -0.254  1.00  0.00           H  
HETATM   28  H5  UNL     1      -3.060   1.246   2.096  1.00  0.00           H  
HETATM   29  H6  UNL     1      -4.731  -0.549   3.577  1.00  0.00           H  
HETATM   30  H7  UNL     1      -4.367  -0.006   0.625  1.00  0.00           H  
HETATM   31  H8  UNL     1      -2.543  -1.803   0.803  1.00  0.00           H  
HETATM   32  H9  UNL     1      -3.798   1.719  -0.782  1.00  0.00           H  
HETATM   33  H10 UNL     1      -2.698  -0.714  -1.815  1.00  0.00           H  
HETATM   34  H11 UNL     1      -1.247   1.811  -1.491  1.00  0.00           H  
HETATM   35  H12 UNL     1      -1.097   2.892   0.847  1.00  0.00           H  
HETATM   36  H13 UNL     1       2.117   2.685   0.881  1.00  0.00           H  
HETATM   37  H14 UNL     1       5.010   0.912  -0.438  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   24
CONECT    4    5    5   23
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   23   23
CONECT   22   36
CONECT   23   37
END

HMDB0124990
     RDKit          3D
6-(4-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
 37 38  0  0  0  0  0  0  0  0999 V2000
    6.3108   -0.8383   -1.5235 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2174   -1.4144   -1.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1589   -2.6389   -2.2896 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0007   -0.8016   -1.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7580   -1.4300   -1.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6152   -0.8253   -0.8574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6454    0.4012   -0.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5429    1.0644    0.2671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7861    0.6344    0.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2051    0.4744    1.5515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5668    0.3382    1.6802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8177   -0.7508    2.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9103   -1.3874    3.2419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1439   -1.0532    2.9474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2651   -0.0398    0.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9783   -1.3563    0.0484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0126    0.9255   -0.7186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9481    0.2274   -1.9277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6828    1.5986   -0.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8139    2.8025    0.1712 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8842    1.0086   -0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9522    2.2415    0.5355 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0513    0.4148   -0.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8284   -3.3743   -2.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7753   -2.3848   -1.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6950   -1.3336   -0.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8909   -0.3374   -0.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0596    1.2458    2.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7306   -0.5495    3.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3672   -0.0063    0.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5431   -1.8027    0.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7978    1.7189   -0.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6980   -0.7143   -1.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2470    1.8109   -1.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0971    2.8915    0.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1165    2.6849    0.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0096    0.9124   -0.4384 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  1  0
 21 23  2  0
 23  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
 22 36  1  0
 23 37  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

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

NLCBCVGRBFNEJE-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
Benzoic acid or derivatives
Benzoic acid
Phenol ether
Phenoxy compound
Benzoyl
Beta-hydroxy acid
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyran
Dicarboxylic acid or derivatives
Oxane
Monocyclic benzene moiety
Monosaccharide
Hydroxy acid
Benzenoid
Secondary alcohol
Carboxylic acid
Carboxylic acid derivative
Acetal
Organoheterocyclic compound
Oxacycle
Polyol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

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: HMDB0124990)

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	-0.06	ALOGPS
logP	-0.92	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	2.85	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	29.35 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	176.777	31661259
DarkChem	[M-H]-	173.279	31661259
DeepCCS	[M+H]+	167.747	30932474
DeepCCS	[M-H]-	165.389	30932474
DeepCCS	[M-2H]-	198.357	30932474
DeepCCS	[M+Na]+	173.84	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-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid	OC1C(O)C(OC2=C(O)C=C(C=C2)C(O)=O)OC(C1O)C(O)=O	4676.5	Standard polar	33892256
6-(4-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid	OC1C(O)C(OC2=C(O)C=C(C=C2)C(O)=O)OC(C1O)C(O)=O	3002.6	Standard non polar	33892256
6-(4-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid	OC1C(O)C(OC2=C(O)C=C(C=C2)C(O)=O)OC(C1O)C(O)=O	2924.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6-(4-carboxy-2-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=C2O)OC(C(=O)O)C1O	3056.3	Semi standard non polar	33892256
6-(4-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,1TMS,isomer #2	C[Si](C)(C)OC1C(OC2=CC=C(C(=O)O)C=C2O)OC(C(=O)O)C(O)C1O	3063.4	Semi standard non polar	33892256
6-(4-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,1TMS,isomer #3	C[Si](C)(C)OC1=CC(C(=O)O)=CC=C1OC1OC(C(=O)O)C(O)C(O)C1O	3041.3	Semi standard non polar	33892256
6-(4-carboxy-2-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(O)=C1	3065.8	Semi standard non polar	33892256
6-(4-carboxy-2-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=C2O)C(O)C1O	3034.2	Semi standard non polar	33892256
6-(4-carboxy-2-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=C2O)C(O)C(O)C1O	3048.3	Semi standard non polar	33892256
6-(4-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #1	C[Si](C)(C)OC1C(OC2=CC=C(C(=O)O)C=C2O)OC(C(=O)O)C(O)C1O[Si](C)(C)C	3001.9	Semi standard non polar	33892256
6-(4-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #10	C[Si](C)(C)OC(=O)C1=CC=C(OC2OC(C(=O)O)C(O)C(O)C2O)C(O[Si](C)(C)C)=C1	2969.2	Semi standard non polar	33892256
6-(4-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #11	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(C(=O)O)C=C2O[Si](C)(C)C)C(O)C(O)C1O	2970.4	Semi standard non polar	33892256
6-(4-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #12	C[Si](C)(C)OC1=CC(C(=O)O)=CC=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O)C1O	2976.6	Semi standard non polar	33892256
6-(4-carboxy-2-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(O)=C1	2942.9	Semi standard non polar	33892256
6-(4-carboxy-2-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(O)=C1	2970.8	Semi standard non polar	33892256
6-(4-carboxy-2-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=C2O)C(O)C(O)C1O[Si](C)(C)C	2969.4	Semi standard non polar	33892256
6-(4-carboxy-2-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(O)=C1	2987.4	Semi standard non polar	33892256
6-(4-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #3	C[Si](C)(C)OC1=CC(C(=O)O)=CC=C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C)C1O	2968.1	Semi standard non polar	33892256
6-(4-carboxy-2-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=C2O)C(O)C(O[Si](C)(C)C)C1O	2974.1	Semi standard non polar	33892256
6-(4-carboxy-2-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=C2O)C(O)C1O[Si](C)(C)C	2985.8	Semi standard non polar	33892256
6-(4-carboxy-2-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(O)=C1	2989.5	Semi standard non polar	33892256
6-(4-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #7	C[Si](C)(C)OC1=CC(C(=O)O)=CC=C1OC1OC(C(=O)O)C(O)C(O)C1O[Si](C)(C)C	2984.4	Semi standard non polar	33892256
6-(4-carboxy-2-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=C2O)C(O[Si](C)(C)C)C(O)C1O	2982.8	Semi standard non polar	33892256
6-(4-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #9	C[Si](C)(C)OC1C(OC2=CC=C(C(=O)O)C=C2O)OC(C(=O)O)C(O[Si](C)(C)C)C1O	2987.0	Semi standard non polar	33892256
6-(4-carboxy-2-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(O)=C1	2944.5	Semi standard non polar	33892256
6-(4-carboxy-2-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=C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2939.0	Semi standard non polar	33892256
6-(4-carboxy-2-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(O)=C1	2903.4	Semi standard non polar	33892256
6-(4-carboxy-2-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(O)=C1	2947.6	Semi standard non polar	33892256
6-(4-carboxy-2-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(O[Si](C)(C)C)=C1	2907.5	Semi standard non polar	33892256
6-(4-carboxy-2-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=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2946.8	Semi standard non polar	33892256
6-(4-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #15	C[Si](C)(C)OC1=CC(C(=O)O)=CC=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2970.0	Semi standard non polar	33892256
6-(4-carboxy-2-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=C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2949.4	Semi standard non polar	33892256
6-(4-carboxy-2-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(O[Si](C)(C)C)=C1	2880.9	Semi standard non polar	33892256
6-(4-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #18	C[Si](C)(C)OC(=O)C1=CC=C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O)C(O[Si](C)(C)C)=C1	2898.8	Semi standard non polar	33892256
6-(4-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #19	C[Si](C)(C)OC(=O)C1OC(OC2=CC=C(C(=O)O)C=C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2931.6	Semi standard non polar	33892256
6-(4-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #2	C[Si](C)(C)OC1=CC(C(=O)O)=CC=C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2965.7	Semi standard non polar	33892256
6-(4-carboxy-2-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(O)=C1	2895.2	Semi standard non polar	33892256
6-(4-carboxy-2-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=C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2950.5	Semi standard non polar	33892256
6-(4-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #4	C[Si](C)(C)OC1C(OC2=CC=C(C(=O)O)C=C2O)OC(C(=O)O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2993.4	Semi standard non polar	33892256
6-(4-carboxy-2-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(O)=C1	2894.2	Semi standard non polar	33892256
6-(4-carboxy-2-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(O)=C1	2939.0	Semi standard non polar	33892256
6-(4-carboxy-2-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(O[Si](C)(C)C)=C1	2891.7	Semi standard non polar	33892256
6-(4-carboxy-2-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=C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2912.6	Semi standard non polar	33892256
6-(4-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #9	C[Si](C)(C)OC1=CC(C(=O)O)=CC=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2955.4	Semi standard non polar	33892256
6-(4-carboxy-2-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(O)=C1	2893.9	Semi standard non polar	33892256
6-(4-carboxy-2-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=C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2930.0	Semi standard non polar	33892256
6-(4-carboxy-2-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(O)=C1	2914.9	Semi standard non polar	33892256
6-(4-carboxy-2-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(O[Si](C)(C)C)=C1	2872.1	Semi standard non polar	33892256
6-(4-carboxy-2-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(O[Si](C)(C)C)=C1	2922.1	Semi standard non polar	33892256
6-(4-carboxy-2-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=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2953.6	Semi standard non polar	33892256
6-(4-carboxy-2-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(O[Si](C)(C)C)=C1	2869.0	Semi standard non polar	33892256
6-(4-carboxy-2-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(O)=C1	2935.2	Semi standard non polar	33892256
6-(4-carboxy-2-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(O[Si](C)(C)C)=C1	2899.2	Semi standard non polar	33892256
6-(4-carboxy-2-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=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2937.2	Semi standard non polar	33892256
6-(4-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #5	C[Si](C)(C)OC1=CC(C(=O)O)=CC=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2979.6	Semi standard non polar	33892256
6-(4-carboxy-2-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=C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2959.0	Semi standard non polar	33892256
6-(4-carboxy-2-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(O)=C1	2876.3	Semi standard non polar	33892256
6-(4-carboxy-2-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(O[Si](C)(C)C)=C1	2852.1	Semi standard non polar	33892256
6-(4-carboxy-2-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(O[Si](C)(C)C)=C1	2904.0	Semi standard non polar	33892256
6-(4-carboxy-2-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(O)=C1	2899.0	Semi standard non polar	33892256
6-(4-carboxy-2-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(O[Si](C)(C)C)=C1	2875.7	Semi standard non polar	33892256
6-(4-carboxy-2-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(O[Si](C)(C)C)=C1	2908.8	Semi standard non polar	33892256
6-(4-carboxy-2-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=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2956.5	Semi standard non polar	33892256
6-(4-carboxy-2-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(O[Si](C)(C)C)=C1	2876.8	Semi standard non polar	33892256
6-(4-carboxy-2-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(O[Si](C)(C)C)=C1	2906.5	Semi standard non polar	33892256
6-(4-carboxy-2-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(O[Si](C)(C)C)=C1	2911.2	Semi standard non polar	33892256
6-(4-carboxy-2-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=C2O)OC(C(=O)O)C1O	3349.3	Semi standard non polar	33892256
6-(4-carboxy-2-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=C2O)OC(C(=O)O)C(O)C1O	3346.7	Semi standard non polar	33892256
6-(4-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC=C1OC1OC(C(=O)O)C(O)C(O)C1O	3318.9	Semi standard non polar	33892256
6-(4-carboxy-2-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(O)=C1	3350.5	Semi standard non polar	33892256
6-(4-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=C(C(=O)O)C=C2O)C(O)C1O	3317.4	Semi standard non polar	33892256
6-(4-carboxy-2-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=C2O)C(O)C(O)C1O	3326.0	Semi standard non polar	33892256
6-(4-carboxy-2-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=C2O)OC(C(=O)O)C(O)C1O[Si](C)(C)C(C)(C)C	3523.6	Semi standard non polar	33892256
6-(4-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(OC2OC(C(=O)O)C(O)C(O)C2O)C(O[Si](C)(C)C(C)(C)C)=C1	3447.6	Semi standard non polar	33892256
6-(4-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC=C(C(=O)O)C=C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3432.7	Semi standard non polar	33892256
6-(4-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC=C1OC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3442.9	Semi standard non polar	33892256
6-(4-carboxy-2-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(O)=C1	3462.9	Semi standard non polar	33892256
6-(4-carboxy-2-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(O)=C1	3483.6	Semi standard non polar	33892256
6-(4-carboxy-2-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=C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3478.1	Semi standard non polar	33892256
6-(4-carboxy-2-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(O)=C1	3520.7	Semi standard non polar	33892256
6-(4-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC=C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3460.6	Semi standard non polar	33892256
6-(4-carboxy-2-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=C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3498.8	Semi standard non polar	33892256
6-(4-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=C(C(=O)O)C=C2O)C(O)C1O[Si](C)(C)C(C)(C)C	3502.1	Semi standard non polar	33892256
6-(4-carboxy-2-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(O)=C1	3499.9	Semi standard non polar	33892256
6-(4-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC=C1OC1OC(C(=O)O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3468.6	Semi standard non polar	33892256
6-(4-carboxy-2-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=C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3485.2	Semi standard non polar	33892256
6-(4-carboxy-2-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=C2O)OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C1O	3503.7	Semi standard non polar	33892256
6-(4-carboxy-2-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(O)=C1	3661.6	Semi standard non polar	33892256
6-(4-carboxy-2-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=C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3649.9	Semi standard non polar	33892256
6-(4-carboxy-2-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(O)=C1	3610.8	Semi standard non polar	33892256
6-(4-carboxy-2-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(O)=C1	3649.8	Semi standard non polar	33892256
6-(4-carboxy-2-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(O[Si](C)(C)C(C)(C)C)=C1	3583.2	Semi standard non polar	33892256
6-(4-carboxy-2-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=C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3588.0	Semi standard non polar	33892256
6-(4-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC=C1OC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3609.0	Semi standard non polar	33892256
6-(4-carboxy-2-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=C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3659.5	Semi standard non polar	33892256
6-(4-carboxy-2-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(O[Si](C)(C)C(C)(C)C)=C1	3562.7	Semi standard non polar	33892256
6-(4-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #18	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(O[Si](C)(C)C(C)(C)C)=C1	3579.1	Semi standard non polar	33892256
6-(4-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(=O)C1OC(OC2=CC=C(C(=O)O)C=C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3588.1	Semi standard non polar	33892256
6-(4-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC=C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3622.1	Semi standard non polar	33892256
6-(4-carboxy-2-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(O)=C1	3616.6	Semi standard non polar	33892256
6-(4-carboxy-2-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=C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3660.2	Semi standard non polar	33892256
6-(4-carboxy-2-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=C2O)OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3658.6	Semi standard non polar	33892256
6-(4-carboxy-2-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(O)=C1	3629.9	Semi standard non polar	33892256
6-(4-carboxy-2-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(O)=C1	3649.5	Semi standard non polar	33892256
6-(4-carboxy-2-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(O[Si](C)(C)C(C)(C)C)=C1	3619.0	Semi standard non polar	33892256
6-(4-carboxy-2-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=C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3608.7	Semi standard non polar	33892256
6-(4-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC=C1OC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3605.3	Semi standard non polar	33892256
6-(4-carboxy-2-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(O)=C1	3785.1	Semi standard non polar	33892256
6-(4-carboxy-2-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=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	3764.8	Semi standard non polar	33892256
6-(4-carboxy-2-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(O)=C1	3814.8	Semi standard non polar	33892256
6-(4-carboxy-2-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(O[Si](C)(C)C(C)(C)C)=C1	3713.3	Semi standard non polar	33892256
6-(4-carboxy-2-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(O[Si](C)(C)C(C)(C)C)=C1	3748.7	Semi standard non polar	33892256
6-(4-carboxy-2-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=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	3779.8	Semi standard non polar	33892256
6-(4-carboxy-2-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(O[Si](C)(C)C(C)(C)C)=C1	3722.1	Semi standard non polar	33892256
6-(4-carboxy-2-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(O)=C1	3790.3	Semi standard non polar	33892256
6-(4-carboxy-2-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(O[Si](C)(C)C(C)(C)C)=C1	3751.8	Semi standard non polar	33892256
6-(4-carboxy-2-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=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	3762.5	Semi standard non polar	33892256
6-(4-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC(C(=O)O)=CC=C1OC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3757.0	Semi standard non polar	33892256
6-(4-carboxy-2-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=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	3795.4	Semi standard non polar	33892256
6-(4-carboxy-2-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(O)=C1	3792.8	Semi standard non polar	33892256
6-(4-carboxy-2-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(O[Si](C)(C)C(C)(C)C)=C1	3737.0	Semi standard non polar	33892256
6-(4-carboxy-2-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(O[Si](C)(C)C(C)(C)C)=C1	3753.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 6-(4-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (5 TMS) - 70eV, Positive	splash10-004i-1010019000-f780d1680c08fc137c94	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-(4-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-08fr-9342000000-b7c5f598ed4fe12eccfe	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-(4-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

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(4-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 10V, Negative-QTOF	splash10-0fbi-1967000000-ed77b5d8d3ec1c6ee699	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(4-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 20V, Negative-QTOF	splash10-0zfr-1931000000-36442611310f989d2dbd	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(4-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 40V, Negative-QTOF	splash10-0pb9-3900000000-b3698b5d4e32555dc12c	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(4-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 10V, Negative-QTOF	splash10-0w4r-0936000000-a347f51ada044d8d3624	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(4-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 20V, Negative-QTOF	splash10-0pb9-4921000000-32c232c4ac99cf6dd7eb	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(4-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 40V, Negative-QTOF	splash10-0f6x-9800000000-de8f228bfa8ac1e2aba4	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(4-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 10V, Positive-QTOF	splash10-0bu0-0936000000-217d81b05697aa392274	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(4-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 20V, Positive-QTOF	splash10-0a4i-0910000000-7ec5a2f3ad8e7f90c4b1	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(4-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 40V, Positive-QTOF	splash10-0a4r-2900000000-28d71cd2439aae076596	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(4-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 10V, Positive-QTOF	splash10-01si-0829000000-9d65e1325aba82add5df	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(4-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 20V, Positive-QTOF	splash10-08g1-0954000000-011a6ecea14a22656c57	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(4-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 40V, Positive-QTOF	splash10-059i-3900000000-ebe96d4bbe298e728692	2021-09-21	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

FDB083910

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

131831543

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for 6-(4-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (HMDB0124990)

MOL for HMDB0124990 (6-(4-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for HMDB0124990 (6-(4-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for HMDB0124990 (6-(4-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for HMDB0124990 (6-(4-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for HMDB0124990 (6-(4-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for HMDB0124990 (6-(4-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for HMDB0124990 (6-(4-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for HMDB0124990 (6-(4-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for HMDB0124990 (6-(4-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for HMDB0124990 (6-(4-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