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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2017-09-12 18:57:11 UTC

Update Date

2021-09-14 15:16:47 UTC

HMDB ID

HMDB0124991

Secondary Accession Numbers

None

Metabolite Identification

Common Name

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

Description

6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. 6-(5-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

HMDB0124991
     RDKit          3D
6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
 37 38  0  0  0  0  0  0  0  0999 V2000
    6.4991   -0.6168   -0.0865 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3592   -0.9973    0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2063   -2.0891    1.0934 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1845   -0.2343   -0.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3649    0.8636   -1.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2816    1.5849   -1.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9992    1.2008   -1.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9046    1.9489   -1.5555 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7938    0.1120   -0.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5866   -0.3363    0.1535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7059    0.0498   -0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4615   -1.0511   -0.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7046   -0.6354   -0.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5936   -1.8044   -1.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7660   -1.6464   -1.5894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1862   -3.1179   -0.9163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3080    0.3320    0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6860    0.1384    0.0992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6722    0.0153    1.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3900    0.5824    2.4509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2443    0.4680    1.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0885    1.8238    1.5191 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9188   -0.5993    0.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4081   -2.0497    2.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3495    1.1983   -1.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4076    2.4576   -2.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0364    2.7465   -2.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8545    0.9202   -0.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6184   -0.1037   -1.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5453   -3.3391   -0.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0724    1.3631   -0.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1403    0.9600   -0.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6635   -1.0856    1.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3557    0.3792    2.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6432   -0.0361    2.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4026    2.0609    2.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8023   -1.4636    0.8166 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
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 13 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  9 23  2  0
 23  4  1  0
 21 11  1  0
  3 24  1  0
  5 25  1  0
  6 26  1  0
  8 27  1  0
 11 28  1  0
 13 29  1  0
 16 30  1  0
 17 31  1  0
 18 32  1  0
 19 33  1  0
 20 34  1  0
 21 35  1  0
 22 36  1  0
 23 37  1  0
M  END

  Mrv1652308171915192D          

 23 24  0  0  0  0            999 V2000
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    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
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    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
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    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
    2.1434    3.7125    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  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>
HMDB0124991

> <DATABASE_NAME>
hmdb

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

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

> <FORMULA>
C13H14O10

> <MOLECULAR_WEIGHT>
330.245

> <EXACT_MASS>
330.058696651

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
29.151654220708373

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.12

> <JCHEM_LOGP>
-0.9240954746666665

> <ALOGPS_LOGS>
-1.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.164266526929661

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7497060247433

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868279772037003

> <JCHEM_POLAR_SURFACE_AREA>
173.98

> <JCHEM_REFRACTIVITY>
69.2878

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.59e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0124991
     RDKit          3D
6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
 37 38  0  0  0  0  0  0  0  0999 V2000
    6.4991   -0.6168   -0.0865 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3592   -0.9973    0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2063   -2.0891    1.0934 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1845   -0.2343   -0.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3649    0.8636   -1.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2816    1.5849   -1.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9992    1.2008   -1.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9046    1.9489   -1.5555 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7938    0.1120   -0.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5866   -0.3363    0.1535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7059    0.0498   -0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4615   -1.0511   -0.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7046   -0.6354   -0.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5936   -1.8044   -1.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7660   -1.6464   -1.5894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1862   -3.1179   -0.9163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3080    0.3320    0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6860    0.1384    0.0992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6722    0.0153    1.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3900    0.5824    2.4509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2443    0.4680    1.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0885    1.8238    1.5191 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9188   -0.5993    0.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4081   -2.0497    2.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3495    1.1983   -1.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4076    2.4576   -2.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0364    2.7465   -2.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8545    0.9202   -0.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6184   -0.1037   -1.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5453   -3.3391   -0.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0724    1.3631   -0.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1403    0.9600   -0.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6635   -1.0856    1.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3557    0.3792    2.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6432   -0.0361    2.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4026    2.0609    2.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8023   -1.4636    0.8166 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
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 13 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  9 23  2  0
 23  4  1  0
 21 11  1  0
  3 24  1  0
  5 25  1  0
  6 26  1  0
  8 27  1  0
 11 28  1  0
 13 29  1  0
 16 30  1  0
 17 31  1  0
 18 32  1  0
 19 33  1  0
 20 34  1  0
 21 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      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   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       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.334   8.470   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       6.668   8.470   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       4.001   6.930   0.000  0.00  0.00           O+0
CONECT    1    2    4                                                       
CONECT    2    1    5                                                       
CONECT    3    4    6                                                       
CONECT    4    1    3   11                                                  
CONECT    5    2    6   14                                                  
CONECT    6    3    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    HMDB0124991
HETATM    1  O1  UNL     1       6.499  -0.617  -0.087  1.00  0.00           O  
HETATM    2  C1  UNL     1       5.359  -0.997   0.279  1.00  0.00           C  
HETATM    3  O2  UNL     1       5.206  -2.089   1.093  1.00  0.00           O  
HETATM    4  C2  UNL     1       4.185  -0.234  -0.195  1.00  0.00           C  
HETATM    5  C3  UNL     1       4.365   0.864  -1.018  1.00  0.00           C  
HETATM    6  C4  UNL     1       3.282   1.585  -1.467  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.999   1.201  -1.087  1.00  0.00           C  
HETATM    8  O3  UNL     1       0.905   1.949  -1.556  1.00  0.00           O  
HETATM    9  C6  UNL     1       1.794   0.112  -0.269  1.00  0.00           C  
HETATM   10  O4  UNL     1       0.587  -0.336   0.154  1.00  0.00           O  
HETATM   11  C7  UNL     1      -0.706   0.050  -0.034  1.00  0.00           C  
HETATM   12  O5  UNL     1      -1.461  -1.051  -0.483  1.00  0.00           O  
HETATM   13  C8  UNL     1      -2.705  -0.635  -0.952  1.00  0.00           C  
HETATM   14  C9  UNL     1      -3.594  -1.804  -1.167  1.00  0.00           C  
HETATM   15  O6  UNL     1      -4.766  -1.646  -1.589  1.00  0.00           O  
HETATM   16  O7  UNL     1      -3.186  -3.118  -0.916  1.00  0.00           O  
HETATM   17  C10 UNL     1      -3.308   0.332   0.059  1.00  0.00           C  
HETATM   18  O8  UNL     1      -4.686   0.138   0.099  1.00  0.00           O  
HETATM   19  C11 UNL     1      -2.672   0.015   1.396  1.00  0.00           C  
HETATM   20  O9  UNL     1      -3.390   0.582   2.451  1.00  0.00           O  
HETATM   21  C12 UNL     1      -1.244   0.468   1.353  1.00  0.00           C  
HETATM   22  O10 UNL     1      -1.089   1.824   1.519  1.00  0.00           O  
HETATM   23  C13 UNL     1       2.919  -0.599   0.170  1.00  0.00           C  
HETATM   24  H1  UNL     1       5.408  -2.050   2.082  1.00  0.00           H  
HETATM   25  H2  UNL     1       5.350   1.198  -1.339  1.00  0.00           H  
HETATM   26  H3  UNL     1       3.408   2.458  -2.120  1.00  0.00           H  
HETATM   27  H4  UNL     1       1.036   2.747  -2.155  1.00  0.00           H  
HETATM   28  H5  UNL     1      -0.854   0.920  -0.662  1.00  0.00           H  
HETATM   29  H6  UNL     1      -2.618  -0.104  -1.923  1.00  0.00           H  
HETATM   30  H7  UNL     1      -2.545  -3.339  -0.161  1.00  0.00           H  
HETATM   31  H8  UNL     1      -3.072   1.363  -0.262  1.00  0.00           H  
HETATM   32  H9  UNL     1      -5.140   0.960  -0.208  1.00  0.00           H  
HETATM   33  H10 UNL     1      -2.664  -1.086   1.554  1.00  0.00           H  
HETATM   34  H11 UNL     1      -4.356   0.379   2.257  1.00  0.00           H  
HETATM   35  H12 UNL     1      -0.643  -0.036   2.161  1.00  0.00           H  
HETATM   36  H13 UNL     1      -0.403   2.061   2.204  1.00  0.00           H  
HETATM   37  H14 UNL     1       2.802  -1.464   0.817  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    9
CONECT    8   27
CONECT    9   10   23   23
CONECT   10   11
CONECT   11   12   21   28
CONECT   12   13
CONECT   13   14   17   29
CONECT   14   15   15   16
CONECT   16   30
CONECT   17   18   19   31
CONECT   18   32
CONECT   19   20   21   33
CONECT   20   34
CONECT   21   22   35
CONECT   22   36
CONECT   23   37
END

HMDB0124991
     RDKit          3D
6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
 37 38  0  0  0  0  0  0  0  0999 V2000
    6.4991   -0.6168   -0.0865 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3592   -0.9973    0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2063   -2.0891    1.0934 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1845   -0.2343   -0.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3649    0.8636   -1.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2816    1.5849   -1.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9992    1.2008   -1.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9046    1.9489   -1.5555 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7938    0.1120   -0.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5866   -0.3363    0.1535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7059    0.0498   -0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4615   -1.0511   -0.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7046   -0.6354   -0.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5936   -1.8044   -1.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7660   -1.6464   -1.5894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1862   -3.1179   -0.9163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3080    0.3320    0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6860    0.1384    0.0992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6722    0.0153    1.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3900    0.5824    2.4509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2443    0.4680    1.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0885    1.8238    1.5191 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9188   -0.5993    0.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4081   -2.0497    2.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3495    1.1983   -1.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4076    2.4576   -2.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0364    2.7465   -2.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8545    0.9202   -0.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6184   -0.1037   -1.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5453   -3.3391   -0.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0724    1.3631   -0.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1403    0.9600   -0.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6635   -1.0856    1.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3557    0.3792    2.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6432   -0.0361    2.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4026    2.0609    2.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8023   -1.4636    0.8166 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
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 13 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  9 23  2  0
 23  4  1  0
 21 11  1  0
  3 24  1  0
  5 25  1  0
  6 26  1  0
  8 27  1  0
 11 28  1  0
 13 29  1  0
 16 30  1  0
 17 31  1  0
 18 32  1  0
 19 33  1  0
 20 34  1  0
 21 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-(5-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-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

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

CXNFDJSOAJNKSU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Hydrolyzable tannins

Direct Parent

Hydrolyzable tannins

Alternative Parents

Substituents

Hydrolyzable tannin
Phenolic glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Hydroxybenzoic acid
Benzoic acid
Benzoic acid or derivatives
Benzoyl
Phenoxy compound
Phenol ether
Beta-hydroxy acid
Phenol
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Oxane
Monosaccharide
Pyran
Hydroxy acid
Dicarboxylic acid or derivatives
Benzenoid
Secondary alcohol
Polyol
Acetal
Carboxylic acid
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Organooxygen compound
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: HMDB0124991)

Plant

Plant (HMDB: HMDB0124991)

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	-0.12	ALOGPS
logP	-0.92	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	2.75	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	29.15 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]+	176.841	31661259
DarkChem	[M-H]-	172.685	31661259
DeepCCS	[M+H]+	168.121	30932474
DeepCCS	[M-H]-	165.763	30932474
DeepCCS	[M-2H]-	198.745	30932474
DeepCCS	[M+Na]+	174.214	30932474
AllCCS	[M+H]+	173.7	32859911
AllCCS	[M+H-H2O]+	170.6	32859911
AllCCS	[M+NH4]+	176.6	32859911
AllCCS	[M+Na]+	177.4	32859911
AllCCS	[M-H]-	168.6	32859911
AllCCS	[M+Na-2H]-	168.3	32859911
AllCCS	[M+HCOO]-	168.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid	OC1C(O)C(OC2=C(O)C=CC(=C2)C(O)=O)OC(C1O)C(O)=O	4699.3	Standard polar	33892256
6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid	OC1C(O)C(OC2=C(O)C=CC(=C2)C(O)=O)OC(C1O)C(O)=O	3019.2	Standard non polar	33892256
6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid	OC1C(O)C(OC2=C(O)C=CC(=C2)C(O)=O)OC(C1O)C(O)=O	2911.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,1TMS,isomer #1	C[Si](C)(C)OC1C(O)C(OC2=CC(C(=O)O)=CC=C2O)OC(C(=O)O)C1O	3033.5	Semi standard non polar	33892256
6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,1TMS,isomer #2	C[Si](C)(C)OC1C(OC2=CC(C(=O)O)=CC=C2O)OC(C(=O)O)C(O)C1O	3041.5	Semi standard non polar	33892256
6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,1TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C(=O)O)C=C1OC1OC(C(=O)O)C(O)C(O)C1O	3051.9	Semi standard non polar	33892256
6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,1TMS,isomer #4	C[Si](C)(C)OC(=O)C1=CC=C(O)C(OC2OC(C(=O)O)C(O)C(O)C2O)=C1	3039.4	Semi standard non polar	33892256
6-(5-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(=O)O)=CC=C2O)C(O)C1O	3013.7	Semi standard non polar	33892256
6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,1TMS,isomer #6	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C(=O)O)=CC=C2O)C(O)C(O)C1O	3029.3	Semi standard non polar	33892256
6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #1	C[Si](C)(C)OC1C(OC2=CC(C(=O)O)=CC=C2O)OC(C(=O)O)C(O)C1O[Si](C)(C)C	2984.7	Semi standard non polar	33892256
6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #10	C[Si](C)(C)OC(=O)C1=CC=C(O[Si](C)(C)C)C(OC2OC(C(=O)O)C(O)C(O)C2O)=C1	2985.7	Semi standard non polar	33892256
6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #11	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C(=O)O)=CC=C2O[Si](C)(C)C)C(O)C(O)C1O	2980.2	Semi standard non polar	33892256
6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #12	C[Si](C)(C)OC1=CC=C(C(=O)O)C=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O)C1O	2988.0	Semi standard non polar	33892256
6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #13	C[Si](C)(C)OC(=O)C1=CC=C(O)C(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O)C2O)=C1	2932.4	Semi standard non polar	33892256
6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #14	C[Si](C)(C)OC(=O)C1=CC=C(O)C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O)=C1	2948.6	Semi standard non polar	33892256
6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #15	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C(=O)O)=CC=C2O)C(O)C(O)C1O[Si](C)(C)C	2953.6	Semi standard non polar	33892256
6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)C1=CC=C(O)C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O)=C1	2968.9	Semi standard non polar	33892256
6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #3	C[Si](C)(C)OC1=CC=C(C(=O)O)C=C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C)C1O	2982.0	Semi standard non polar	33892256
6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #4	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C(=O)O)=CC=C2O)C(O)C(O[Si](C)(C)C)C1O	2951.9	Semi standard non polar	33892256
6-(5-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(=O)O)=CC=C2O)C(O)C1O[Si](C)(C)C	2972.3	Semi standard non polar	33892256
6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #6	C[Si](C)(C)OC(=O)C1=CC=C(O)C(OC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C)=C1	2966.6	Semi standard non polar	33892256
6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #7	C[Si](C)(C)OC1=CC=C(C(=O)O)C=C1OC1OC(C(=O)O)C(O)C(O)C1O[Si](C)(C)C	2998.5	Semi standard non polar	33892256
6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #8	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C(=O)O)=CC=C2O)C(O[Si](C)(C)C)C(O)C1O	2967.5	Semi standard non polar	33892256
6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TMS,isomer #9	C[Si](C)(C)OC1C(OC2=CC(C(=O)O)=CC=C2O)OC(C(=O)O)C(O[Si](C)(C)C)C1O	2972.7	Semi standard non polar	33892256
6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC=C(O)C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	2931.6	Semi standard non polar	33892256
6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #10	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C(=O)O)=CC=C2O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2929.3	Semi standard non polar	33892256
6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #11	C[Si](C)(C)OC(=O)C1=CC=C(O[Si](C)(C)C)C(OC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C)=C1	2922.4	Semi standard non polar	33892256
6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #12	C[Si](C)(C)OC(=O)C1=CC=C(O)C(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=C1	2896.6	Semi standard non polar	33892256
6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #13	C[Si](C)(C)OC(=O)C1=CC=C(O)C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1	2939.0	Semi standard non polar	33892256
6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #14	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C(=O)O)=CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2953.7	Semi standard non polar	33892256
6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #15	C[Si](C)(C)OC1=CC=C(C(=O)O)C=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2977.0	Semi standard non polar	33892256
6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #16	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C(=O)O)=CC=C2O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2940.5	Semi standard non polar	33892256
6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #17	C[Si](C)(C)OC(=O)C1=CC=C(O[Si](C)(C)C)C(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O)C2O)=C1	2894.3	Semi standard non polar	33892256
6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #18	C[Si](C)(C)OC(=O)C1=CC=C(O[Si](C)(C)C)C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O)=C1	2911.8	Semi standard non polar	33892256
6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #19	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C(=O)O)=CC=C2O[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2936.4	Semi standard non polar	33892256
6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #2	C[Si](C)(C)OC1=CC=C(C(=O)O)C=C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2972.5	Semi standard non polar	33892256
6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #20	C[Si](C)(C)OC(=O)C1=CC=C(O)C(OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=C1	2894.1	Semi standard non polar	33892256
6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C(=O)O)=CC=C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2941.6	Semi standard non polar	33892256
6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #4	C[Si](C)(C)OC1C(OC2=CC(C(=O)O)=CC=C2O)OC(C(=O)O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2989.0	Semi standard non polar	33892256
6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #5	C[Si](C)(C)OC(=O)C1=CC=C(O[Si](C)(C)C)C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O)=C1	2910.7	Semi standard non polar	33892256
6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #6	C[Si](C)(C)OC(=O)C1=CC=C(O)C(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=C1	2885.8	Semi standard non polar	33892256
6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #7	C[Si](C)(C)OC(=O)C1=CC=C(O)C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1	2927.3	Semi standard non polar	33892256
6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #8	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C(=O)O)=CC=C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2918.8	Semi standard non polar	33892256
6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TMS,isomer #9	C[Si](C)(C)OC1=CC=C(C(=O)O)C=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2962.7	Semi standard non polar	33892256
6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC=C(O[Si](C)(C)C)C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	2915.3	Semi standard non polar	33892256
6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #10	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C(=O)O)=CC=C2O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2937.1	Semi standard non polar	33892256
6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #11	C[Si](C)(C)OC(=O)C1=CC=C(O[Si](C)(C)C)C(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=C1	2886.6	Semi standard non polar	33892256
6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #12	C[Si](C)(C)OC(=O)C1=CC=C(O[Si](C)(C)C)C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1	2938.0	Semi standard non polar	33892256
6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #13	C[Si](C)(C)OC(=O)C1=CC=C(O)C(OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1	2903.5	Semi standard non polar	33892256
6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #14	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C(=O)O)=CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2960.1	Semi standard non polar	33892256
6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #15	C[Si](C)(C)OC(=O)C1=CC=C(O[Si](C)(C)C)C(OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=C1	2882.5	Semi standard non polar	33892256
6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #2	C[Si](C)(C)OC(=O)C1=CC=C(O)C(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	2872.0	Semi standard non polar	33892256
6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #3	C[Si](C)(C)OC(=O)C1=CC=C(O)C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	2921.0	Semi standard non polar	33892256
6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #4	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C(=O)O)=CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2947.4	Semi standard non polar	33892256
6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #5	C[Si](C)(C)OC1=CC=C(C(=O)O)C=C1OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2984.9	Semi standard non polar	33892256
6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #6	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C(=O)O)=CC=C2O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2947.9	Semi standard non polar	33892256
6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #7	C[Si](C)(C)OC(=O)C1=CC=C(O[Si](C)(C)C)C(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=C1	2869.5	Semi standard non polar	33892256
6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #8	C[Si](C)(C)OC(=O)C1=CC=C(O[Si](C)(C)C)C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1	2917.3	Semi standard non polar	33892256
6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TMS,isomer #9	C[Si](C)(C)OC(=O)C1=CC=C(O)C(OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1	2863.2	Semi standard non polar	33892256
6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC=C(O[Si](C)(C)C)C(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	2888.0	Semi standard non polar	33892256
6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,5TMS,isomer #2	C[Si](C)(C)OC(=O)C1=CC=C(O[Si](C)(C)C)C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	2919.5	Semi standard non polar	33892256
6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,5TMS,isomer #3	C[Si](C)(C)OC(=O)C1=CC=C(O)C(OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	2884.7	Semi standard non polar	33892256
6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,5TMS,isomer #4	C[Si](C)(C)OC(=O)C1OC(OC2=CC(C(=O)O)=CC=C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2966.7	Semi standard non polar	33892256
6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,5TMS,isomer #5	C[Si](C)(C)OC(=O)C1=CC=C(O[Si](C)(C)C)C(OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1	2885.2	Semi standard non polar	33892256
6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,5TMS,isomer #6	C[Si](C)(C)OC(=O)C1=CC=C(O[Si](C)(C)C)C(OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1	2916.3	Semi standard non polar	33892256
6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,6TMS,isomer #1	C[Si](C)(C)OC(=O)C1=CC=C(O[Si](C)(C)C)C(OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1	2919.3	Semi standard non polar	33892256
6-(5-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(=O)O)=CC=C2O)OC(C(=O)O)C1O	3331.3	Semi standard non polar	33892256
6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1C(OC2=CC(C(=O)O)=CC=C2O)OC(C(=O)O)C(O)C1O	3332.0	Semi standard non polar	33892256
6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)O)C=C1OC1OC(C(=O)O)C(O)C(O)C1O	3329.7	Semi standard non polar	33892256
6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(O)C(OC2OC(C(=O)O)C(O)C(O)C2O)=C1	3341.3	Semi standard non polar	33892256
6-(5-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(=O)O)=CC=C2O)C(O)C1O	3304.5	Semi standard non polar	33892256
6-(5-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(=O)O)=CC=C2O)C(O)C(O)C1O	3314.0	Semi standard non polar	33892256
6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1C(OC2=CC(C(=O)O)=CC=C2O)OC(C(=O)O)C(O)C1O[Si](C)(C)C(C)(C)C	3502.0	Semi standard non polar	33892256
6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC2OC(C(=O)O)C(O)C(O)C2O)=C1	3470.4	Semi standard non polar	33892256
6-(5-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(=O)O)=CC=C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3451.4	Semi standard non polar	33892256
6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)O)C=C1OC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3456.8	Semi standard non polar	33892256
6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(O)C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=C1	3457.3	Semi standard non polar	33892256
6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(O)C(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1	3478.3	Semi standard non polar	33892256
6-(5-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(=O)O)=CC=C2O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3457.6	Semi standard non polar	33892256
6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(O)C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	3514.5	Semi standard non polar	33892256
6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)O)C=C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3474.1	Semi standard non polar	33892256
6-(5-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(=O)O)=CC=C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3475.2	Semi standard non polar	33892256
6-(5-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(=O)O)=CC=C2O)C(O)C1O[Si](C)(C)C(C)(C)C	3481.9	Semi standard non polar	33892256
6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(O)C(OC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	3493.5	Semi standard non polar	33892256
6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)O)C=C1OC1OC(C(=O)O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3481.9	Semi standard non polar	33892256
6-(5-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(=O)O)=CC=C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3459.9	Semi standard non polar	33892256
6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1C(OC2=CC(C(=O)O)=CC=C2O)OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C1O	3483.7	Semi standard non polar	33892256
6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(O)C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1	3648.4	Semi standard non polar	33892256
6-(5-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(=O)O)=CC=C2O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3621.6	Semi standard non polar	33892256
6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	3604.2	Semi standard non polar	33892256
6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(O)C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	3600.9	Semi standard non polar	33892256
6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(O)C(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	3640.2	Semi standard non polar	33892256
6-(5-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(=O)O)=CC=C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3604.1	Semi standard non polar	33892256
6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)O)C=C1OC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3620.4	Semi standard non polar	33892256
6-(5-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(=O)O)=CC=C2O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3626.1	Semi standard non polar	33892256
6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=C1	3585.8	Semi standard non polar	33892256
6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1	3601.2	Semi standard non polar	33892256
6-(5-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(=O)O)=CC=C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3603.2	Semi standard non polar	33892256
6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)O)C=C1OC1OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3636.3	Semi standard non polar	33892256
6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(O)C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1	3610.3	Semi standard non polar	33892256
6-(5-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(=O)O)=CC=C2O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3627.4	Semi standard non polar	33892256
6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(OC2=CC(C(=O)O)=CC=C2O)OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3626.4	Semi standard non polar	33892256
6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	3642.2	Semi standard non polar	33892256
6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(O)C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	3628.8	Semi standard non polar	33892256
6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(O)C(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	3640.9	Semi standard non polar	33892256
6-(5-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(=O)O)=CC=C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3622.0	Semi standard non polar	33892256
6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)O)C=C1OC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3617.9	Semi standard non polar	33892256
6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1	3773.5	Semi standard non polar	33892256
6-(5-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(=O)O)=CC=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	3779.6	Semi standard non polar	33892256
6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	3736.9	Semi standard non polar	33892256
6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	3769.4	Semi standard non polar	33892256
6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(O)C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C1	3809.4	Semi standard non polar	33892256
6-(5-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(=O)O)=CC=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	3793.2	Semi standard non polar	33892256
6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1	3744.6	Semi standard non polar	33892256
6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(O)C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1	3778.3	Semi standard non polar	33892256
6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(O)C(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1	3781.5	Semi standard non polar	33892256
6-(5-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(=O)O)=CC=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	3782.0	Semi standard non polar	33892256
6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)O)C=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	3771.0	Semi standard non polar	33892256
6-(5-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(=O)O)=CC=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	3774.3	Semi standard non polar	33892256
6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	3758.5	Semi standard non polar	33892256
6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	3775.0	Semi standard non polar	33892256
6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C1=CC=C(O)C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C1	3782.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (5 TMS) - 70eV, Positive	splash10-004i-1220019000-02f79346b6f44bb279a0	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-08fr-9442000000-dec30170a762cb4c6182	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-(5-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-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 10V, Positive-QTOF	splash10-0bu0-0936000000-454d23d2ff0b0a61b061	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 20V, Positive-QTOF	splash10-0a4i-0910000000-5219d72db5a7d8bc9663	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 40V, Positive-QTOF	splash10-0a4r-1900000000-f01f61ecc0f8775c81d6	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 10V, Negative-QTOF	splash10-0fbi-1967000000-224a794a177622eadef7	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 20V, Negative-QTOF	splash10-0zfr-1930000000-aa9244c6443d1042a7ec	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 40V, Negative-QTOF	splash10-0pb9-3900000000-a8b6c3044e2927450e30	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 10V, Positive-QTOF	splash10-01q9-0519000000-a58c4329c612eddeb94f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 20V, Positive-QTOF	splash10-052r-0911000000-a6912b05efd9bcee5946	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 40V, Positive-QTOF	splash10-0a4r-5900000000-7d34bc8996fd5124918a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 10V, Negative-QTOF	splash10-0zfr-0902000000-a26395f75d85a337f9a0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 20V, Negative-QTOF	splash10-0pb9-2910000000-8516fda0acf05ecf0085	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 40V, Negative-QTOF	splash10-0a4i-4900000000-c83de6a6128c8c003bd3	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

FDB083911

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

92024354

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-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (HMDB0124991)

MOL for HMDB0124991 (6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for HMDB0124991 (6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for HMDB0124991 (6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for HMDB0124991 (6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for HMDB0124991 (6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for HMDB0124991 (6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for HMDB0124991 (6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for HMDB0124991 (6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for HMDB0124991 (6-(5-carboxy-2-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for HMDB0124991 (6-(5-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